 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.28  14:58:59
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


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

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: Generated by ATOMKIT code
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.33   2 2.33   2 2.33   2 2.33
   2  0.250  0.250  0.250-   1 2.33   1 2.33   1 2.33   1 2.33
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.3757000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.6878500000,   2.6878500000)
 A2 = (   2.6878500000,   0.0000000000,   2.6878500000)
 A3 = (   2.6878500000,   2.6878500000,   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 :      38.8369

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.687850000  2.687850000    -0.186022285  0.186022285  0.186022285
     2.687850000  0.000000000  2.687850000     0.186022285 -0.186022285  0.186022285
     2.687850000  2.687850000  0.000000000     0.186022285  0.186022285 -0.186022285

  length of vectors
     3.801193924  3.801193924  3.801193924     0.322200050  0.322200050  0.322200050

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

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

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

 
 
 KPOINTS: Gamma grid                              

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.037204457  0.037204457  0.037204457     0.200000000 -0.000000000 -0.000000000
     0.037204457 -0.037204457  0.037204457    -0.000000000  0.200000000  0.000000000
     0.037204457  0.037204457 -0.037204457     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.064440010  0.064440010  0.064440010

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      8.000000
  0.400000  0.000000  0.000000      8.000000
  0.200000  0.200000  0.000000      6.000000
  0.400000  0.200000  0.000000     24.000000
 -0.400000  0.200000  0.000000     24.000000
 -0.200000  0.200000  0.000000     12.000000
  0.400000  0.400000  0.000000      6.000000
 -0.400000  0.400000  0.000000     12.000000
 -0.400000  0.400000  0.200000     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.037204  0.037204  0.037204      8.000000
 -0.074409  0.074409  0.074409      8.000000
  0.000000  0.000000  0.074409      6.000000
 -0.037204  0.037204  0.111613     24.000000
  0.111613 -0.111613 -0.037204     24.000000
  0.074409 -0.074409  0.000000     12.000000
  0.000000  0.000000  0.148818      6.000000
  0.148818 -0.148818  0.000000     12.000000
  0.186022 -0.111613 -0.037204     24.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19096
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.25, 12.25, 12.25 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.49, 24.49, 24.49 a.u.

 SYSTEM =  deformation-si                          
 POSCAR =  Generated by ATOMKIT code               

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   6.93  6.93  6.93*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.330E-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.               =      19.42       131.04
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.966844  1.827070 12.718557  0.934788
  Thomas-Fermi vector in A             =   2.096680
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


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


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


  energy-cutoff  :      500.00
  volume of cell :       38.84
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.687850000  2.687850000    -0.186022285  0.186022285  0.186022285
     2.687850000  0.000000000  2.687850000     0.186022285 -0.186022285  0.186022285
     2.687850000  2.687850000  0.000000000     0.186022285  0.186022285 -0.186022285

  length of vectors
     3.801193924  3.801193924  3.801193924     0.322200050  0.322200050  0.322200050


 
 k-points in units of 2pi/SCALE and weight: Gamma grid                              
   0.00000000  0.00000000  0.00000000       0.008
  -0.03720446  0.03720446  0.03720446       0.064
  -0.07440891  0.07440891  0.07440891       0.064
   0.00000000  0.00000000  0.07440891       0.048
  -0.03720446  0.03720446  0.11161337       0.192
   0.11161337 -0.11161337 -0.03720446       0.192
   0.07440891 -0.07440891  0.00000000       0.096
   0.00000000  0.00000000  0.14881783       0.048
   0.14881783 -0.14881783  0.00000000       0.096
   0.18602229 -0.11161337 -0.03720446       0.192
 
 k-points in reciprocal lattice and weights: Gamma grid                              
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.064
   0.40000000  0.00000000  0.00000000       0.064
   0.20000000  0.20000000  0.00000000       0.048
   0.40000000  0.20000000  0.00000000       0.192
  -0.40000000  0.20000000  0.00000000       0.192
  -0.20000000  0.20000000  0.00000000       0.096
   0.40000000  0.40000000  0.00000000       0.048
  -0.40000000  0.40000000  0.00000000       0.096
  -0.40000000  0.40000000  0.20000000       0.192
 
 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
   1.34392500  1.34392500  1.34392500
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     965
 k-point     2 :   0.2000 0.0000 0.0000  plane waves:     968
 k-point     3 :   0.4000 0.0000 0.0000  plane waves:     990
 k-point     4 :   0.2000 0.2000 0.0000  plane waves:     978
 k-point     5 :   0.4000 0.2000 0.0000  plane waves:     986
 k-point     6 :  -0.4000 0.2000 0.0000  plane waves:     983
 k-point     7 :  -0.2000 0.2000 0.0000  plane waves:     973
 k-point     8 :   0.4000 0.4000 0.0000  plane waves:     990
 k-point     9 :  -0.4000 0.4000 0.0000  plane waves:     989
 k-point    10 :  -0.4000 0.4000 0.2000  plane waves:     990

 maximum and minimum number of plane-waves per node :       990      965

 maximum number of plane-waves:       990
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    6   IZMAX=    6
   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    35653. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        666. kBytes
   fftplans                                :       1611. kBytes
   grid                                    :       3048. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        322. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

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


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


 Maximum index for augmentation-charges         4605 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.523
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0009: real time      0.0009


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




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


    POTLOK:  cpu time      0.0301: real time      0.0301
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      0.0670: real time      0.0670
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      0.1005: real time      0.1005

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.6960299E+01  (-0.3325042E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -10.55328700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.48218480
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00105054
  eigenvalues    EBANDS =        22.08286684
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.96029851 eV

  energy without entropy =        6.96134905  energy(sigma->0) =        6.96082378


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




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


     EDDAV:  cpu time      0.0954: real time      0.0956
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0956: real time      0.0957

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1769572E+02  (-0.1731023E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -10.55328700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.48218480
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.38609510
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.73542269 eV

  energy without entropy =      -10.73542269  energy(sigma->0) =      -10.73542269


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




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


     EDDAV:  cpu time      0.0755: real time      0.0755
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0756: real time      0.0757

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.2247788E+00  (-0.2247788E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -10.55328700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.48218480
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.16131635
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96020144 eV

  energy without entropy =      -10.96020144  energy(sigma->0) =      -10.96020144


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




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


     EDDAV:  cpu time      0.1012: real time      0.1012
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1013: real time      0.1013

 eigenvalue-minimisations  :   272
 total energy-change (2. order) :-0.1056487E-02  (-0.1056487E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -10.55328700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.48218480
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.16025986
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96125793 eV

  energy without entropy =      -10.96125793  energy(sigma->0) =      -10.96125793


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




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


     EDDAV:  cpu time      0.0752: real time      0.0752
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0102: real time      0.0103
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.0870: real time      0.0870

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4724896E-06  (-0.4725714E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4709768 magnetization 

 Broyden mixing:
  rms(total) = 0.51181E+00    rms(broyden)= 0.51181E+00
  rms(prec ) = 0.10071E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -10.55328700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.48218480
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.16025939
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96125840 eV

  energy without entropy =      -10.96125840  energy(sigma->0) =      -10.96125840


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




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


    POTLOK:  cpu time      0.0289: real time      0.0289
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      0.0757: real time      0.0757
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0094: real time      0.0094
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.1182: real time      0.1182

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1455161E+00  (-0.9677384E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4643830 magnetization 

 Broyden mixing:
  rms(total) = 0.31471E+00    rms(broyden)= 0.31471E+00
  rms(prec ) = 0.59759E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5841
  2.5841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -12.14127532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.23190004
  PAW double counting   =       394.02523823     -358.96369258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.76849703
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81574231 eV

  energy without entropy =      -10.81574231  energy(sigma->0) =      -10.81574231


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




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


    POTLOK:  cpu time      0.0291: real time      0.0291
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.0805: real time      0.0805
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0095: real time      0.0095
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.1231: real time      0.1231

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.6483120E-01  (-0.1811113E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4563148 magnetization 

 Broyden mixing:
  rms(total) = 0.22407E-01    rms(broyden)= 0.22407E-01
  rms(prec ) = 0.45997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0847
  1.8011  2.3683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -14.72832337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.81577433
  PAW double counting   =       925.62947881     -890.73108186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.16739928
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.75091112 eV

  energy without entropy =      -10.75091112  energy(sigma->0) =      -10.75091112


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




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


    POTLOK:  cpu time      0.0291: real time      0.0291
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.0654: real time      0.0654
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0094: real time      0.0094
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.1080: real time      0.1080

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.1209211E-02  (-0.4512871E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4573558 magnetization 

 Broyden mixing:
  rms(total) = 0.73560E-02    rms(broyden)= 0.73560E-02
  rms(prec ) = 0.13809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2410
  2.8838  1.9195  1.9195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -14.64910050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.81550278
  PAW double counting   =       943.69882219     -908.77133006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.05760046
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.75212033 eV

  energy without entropy =      -10.75212033  energy(sigma->0) =      -10.75212033


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




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


    POTLOK:  cpu time      0.0289: real time      0.0289
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.0986: real time      0.0986
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0093: real time      0.0094
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.1409: real time      0.1409

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.2202038E-03  (-0.2229634E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4574798 magnetization 

 Broyden mixing:
  rms(total) = 0.62714E-02    rms(broyden)= 0.62714E-02
  rms(prec ) = 0.71747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1246
  0.9238  2.7227  2.4261  2.4261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -14.69621425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.80606238
  PAW double counting   =       949.19147492     -914.26165693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.09272775
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.75234053 eV

  energy without entropy =      -10.75234053  energy(sigma->0) =      -10.75234053


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




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


    POTLOK:  cpu time      0.0291: real time      0.0291
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.0730: real time      0.0730
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0094: real time      0.0094
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.1157: real time      0.1157

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2727636E-04  (-0.3442899E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4574574 magnetization 

 Broyden mixing:
  rms(total) = 0.14058E-02    rms(broyden)= 0.14058E-02
  rms(prec ) = 0.14755E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8949
  2.8819  2.4227  2.1268  1.0217  1.0217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -14.70354426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.80589606
  PAW double counting   =       935.47232678     -900.54237491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.09973028
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.75236781 eV

  energy without entropy =      -10.75236781  energy(sigma->0) =      -10.75236781


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




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


    POTLOK:  cpu time      0.0273: real time      0.0273
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      0.0791: real time      0.0791
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1091: real time      0.1091

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.6736940E-06  (-0.5805194E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4574574 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.46712432
  Ewald energy   TEWEN  =      -230.87224740
  -Hartree energ DENC   =       -14.70150483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.80598474
  PAW double counting   =       937.44703086     -902.51658054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.09728176
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.75236713 eV

  energy without entropy =      -10.75236713  energy(sigma->0) =      -10.75236713


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.8723       2 -82.8723
 
 
 
 E-fermi :   6.4058     XC(G=0):  -9.5183     alpha+bet :-12.3514

 val. band max:        6.1583290280   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.6771562231   @ k =   0.4000   0.4000   0.0000
 fundamental gap:      0.5188271951
 Fermi energy:         6.4057943762

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0161      2.00000
      2       6.1583      2.00000
      3       6.1583      2.00000
      4       6.1583      2.00000
      5       8.7278      0.00000
      6       8.7278      0.00000
      7       8.7278      0.00000
      8       9.8897      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4844      2.00000
      2       3.1115      2.00000
      3       5.5625      2.00000
      4       5.5625      2.00000
      5       8.4776      0.00000
      6       9.5459      0.00000
      7       9.5459      0.00000
      8      12.4861      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0776      2.00000
      2      -0.2342      2.00000
      3       5.0055      2.00000
      4       5.0055      2.00000
      5       7.8853      0.00000
      6       9.5574      0.00000
      7       9.5574      0.00000
      8      14.0446      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.3018      2.00000
      2       3.5562      2.00000
      3       4.6214      2.00000
      4       4.6214      2.00000
      5       7.5946      0.00000
      6      10.0818      0.00000
      7      11.1281      0.00000
      8      11.1281      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.1271      2.00000
      2       0.7872      2.00000
      3       3.4682      2.00000
      4       4.1028      2.00000
      5       7.9072      0.00000
      6      10.2547      0.00000
      7      11.2122      0.00000
      8      11.6467      0.00000

 k-point     6 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.2073      2.00000
      2      -0.6590      2.00000
      3       2.6356      2.00000
      4       4.3971      2.00000
      5       8.2056      0.00000
      6      10.8505      0.00000
      7      10.9832      0.00000
      8      13.8360      0.00000

 k-point     7 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.6291      2.00000
      2       1.6441      2.00000
      3       3.0598      2.00000
      4       5.2938      2.00000
      5       9.1080      0.00000
      6      10.1900      0.00000
      7      10.5278      0.00000
      8      12.0294      0.00000

 k-point     8 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.2295      2.00000
      2      -0.0740      2.00000
      3       3.3851      2.00000
      4       3.3851      2.00000
      5       6.6772      0.00000
      6       7.4016      0.00000
      7      14.8318      0.00000
      8      14.8318      0.00000

 k-point     9 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -1.9793      2.00000
      2      -1.3724      2.00000
      3       1.9544      2.00000
      4       3.5081      2.00000
      5       7.1282      0.00000
      6       9.3077      0.00000
      7      14.4050      0.00000
      8      14.9705      0.00000

 k-point    10 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -2.7708      2.00000
      2      -0.4665      2.00000
      3       2.0466      2.00000
      4       3.0631      2.00000
      5       9.5672      0.00000
      6       9.9046      0.00000
      7      10.6833      0.00000
      8      14.0619      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
 18.376  25.638   0.000   0.000   0.000   0.000   0.000   0.000
 25.638  35.773   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.175  -0.000  -0.000   7.779  -0.000  -0.000
  0.000   0.000  -0.000   4.175  -0.000  -0.000   7.779  -0.000
  0.000   0.000  -0.000  -0.000   4.175  -0.000  -0.000   7.779
  0.000   0.000   7.779  -0.000  -0.000  14.506  -0.000  -0.000
  0.000   0.000  -0.000   7.779  -0.000  -0.000  14.506  -0.000
  0.000   0.000  -0.000  -0.000   7.779  -0.000  -0.000  14.506
 total augmentation occupancy for first ion, spin component:           1
  6.001  -2.321  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -2.321   1.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   3.119  -0.000   0.000  -0.712   0.000  -0.000
 -0.000   0.000  -0.000   3.119   0.000   0.000  -0.712  -0.000
 -0.000   0.000   0.000   0.000   3.119  -0.000   0.000  -0.712
 -0.000   0.000  -0.712   0.000  -0.000   0.172  -0.000   0.000
  0.000   0.000   0.000  -0.712   0.000  -0.000   0.172   0.000
  0.000   0.000  -0.000  -0.000  -0.712   0.000   0.000   0.172


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


    CHARGE:  cpu time      0.0093: real time      0.0093
    FORLOC:  cpu time      0.0013: real time      0.0013
    FORNL :  cpu time      0.0062: real time      0.0062
    STRESS:  cpu time      0.0449: real time      0.0449
    FORCOR:  cpu time      0.0284: real time      0.0284
    FORHAR:  cpu time      0.0053: real time      0.0053
    MIXING:  cpu time      0.0014: real time      0.0014
    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     3.46712     3.46712     3.46712
  Ewald     -76.95745   -76.95745   -76.95745     0.00000     0.00000     0.00000
  Hartree     4.90087     4.90087     4.90087     0.00000     0.00000     0.00000
  E(xc)     -25.57173   -25.57173   -25.57173     0.00000     0.00000     0.00000
  Local     -28.88586   -28.88586   -28.88586     0.00001     0.00001     0.00001
  n-local    79.93340    80.47271    74.55859     2.62225    -1.07027     0.82459
  augment   -11.60818   -11.60818   -11.60818    -0.00001    -0.00001    -0.00001
  Kinetic    59.43559    57.72474    55.74419     3.76404    -0.99236     0.93037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.30118     1.30118     1.30118    -0.00000    -0.00000     0.00000
  in kB      53.67865    53.67865    53.67865    -0.00000    -0.00000     0.00000
  external pressure =       53.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       38.84
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.687850000  2.687850000    -0.186022285  0.186022285  0.186022285
     2.687850000  0.000000000  2.687850000     0.186022285 -0.186022285  0.186022285
     2.687850000  2.687850000  0.000000000     0.186022285  0.186022285 -0.186022285

  length of vectors
     3.801193924  3.801193924  3.801193924     0.322200050  0.322200050  0.322200050


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.101E-07 -.101E-07 -.561E-08   0.699E-15 0.165E-14 -.729E-15   0.413E-16 0.551E-16 0.823E-16   -.350E-08 -.350E-08 -.350E-08
   0.101E-07 0.101E-07 0.561E-08   -.481E-15 -.161E-14 0.935E-16   -.730E-16 -.661E-16 -.701E-16   0.350E-08 0.350E-08 0.350E-08
 -----------------------------------------------------------------------------------------------
   0.995E-13 0.298E-13 -.634E-14   0.218E-15 0.478E-16 -.635E-15   -.318E-16 -.110E-16 0.121E-16   -.530E-14 -.238E-14 -.758E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.34392      1.34392      1.34392        -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  =       -10.75236713 eV

  energy  without entropy=      -10.75236713  energy(sigma->0) =      -10.75236713
 


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


    POTLOK:  cpu time      0.0311: real time      0.0311


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


     LOOP+:  cpu time      1.3079: real time      1.3089
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    35653. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        666. kBytes
   fftplans                                :       1611. kBytes
   grid                                    :       3048. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        322. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.480
                            User time (sec):        1.399
                          System time (sec):        0.081
                         Elapsed time (sec):        1.725
  
                   Maximum memory used (kb):      102576.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        16707
                          Major page faults:            0
                 Voluntary context switches:          112
