 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  18:54:31
 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 = si-thermal-static
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   NSW = 100
   IBRION = 0
   ISMEAR = 0
   SIGMA = 0.05
   ISYM = 0
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   NBANDS = 48
   ISTART = 0
   ICHARG = 2
   ML_LMLFF = .TRUE.
   ML_MODE = run
   ML_CTIFOR = .02
   ML_MB = 256
   ML_MCONF = 128
   ML_MCONF_NEW = 8
   TEBEG = 600
   TEEND = 600
   POTIM = 1
   MDALGO = 2
   SMASS = 0
   ISIF = 2
   RANDOM_SEED = 77124 0 0

 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=-1285.4608 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  velocities in cartesian coordinates
 
  Using predictor-coordinates on the file



  MD-specific parameters
                MDALGO =   2
                 CNEXP =     9.000   14.000
 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  0.988  0.013  0.987-  13 2.31  10 2.36   9 2.36  11 2.45
   2  0.496  0.006  0.007-  10 2.22  12 2.37  14 2.37   9 2.38
   3  0.001  0.519  0.002-  15 2.33  12 2.35  11 2.37   9 2.47
   4  0.499  0.503  0.007-  10 2.32  11 2.32  12 2.38  16 2.48
   5  0.013  0.017  0.490-  13 2.29   9 2.39  14 2.41  15 2.49
   6  0.503  0.998  0.486-  10 2.39  16 2.41  13 2.44  14 2.49
   7  0.992  0.503  0.504-  13 2.26  16 2.27  11 2.32  15 2.45
   8  0.509  0.483  0.509-  16 2.29  14 2.32  15 2.40  12 2.43
   9  0.119  0.129  0.114-   1 2.36   2 2.38   5 2.39   3 2.47
  10  0.615  0.137  0.108-   2 2.22   4 2.32   1 2.36   6 2.39
  11  0.132  0.627  0.137-   7 2.32   4 2.32   3 2.37   1 2.45
  12  0.629  0.632  0.124-   3 2.35   2 2.37   4 2.38   8 2.43
  13  0.117  0.144  0.621-   7 2.26   5 2.29   1 2.31   6 2.44
  14  0.632  0.116  0.632-   8 2.32   2 2.37   5 2.41   6 2.49
  15  0.129  0.624  0.634-   3 2.33   8 2.40   7 2.45   5 2.49
  16  0.633  0.616  0.614-   7 2.27   8 2.29   6 2.41   4 2.48
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :     327.1419

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837

  position of ions in fractional coordinates (direct lattice)
     0.988267190  0.012700406  0.987136530
     0.495597500  0.006306874  0.006874675
     0.000764778  0.519065370  0.001637183
     0.499295150  0.503138880  0.006596439
     0.013279576  0.017131163  0.489926550
     0.502904790  0.997813690  0.486052280
     0.991796610  0.502516690  0.504087110
     0.508566480  0.483280460  0.508903600
     0.118759100  0.128890880  0.113759610
     0.615368690  0.136812290  0.107892810
     0.131553450  0.626807910  0.137244850
     0.629127670  0.631559860  0.124356520
     0.116991070  0.143947840  0.621223930
     0.632443640  0.115938310  0.632277230
     0.129202830  0.623654380  0.633921960
     0.632829220  0.615946330  0.613773690

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16

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

 
 
 KPOINTS: Gamma mesh                              

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)
    -0.022856408  0.022856408  0.022856408     0.250000000  0.000000000  0.000000000
     0.022856408 -0.022856408  0.022856408     0.000000000  0.250000000 -0.000000000
     0.022856408  0.022856408 -0.022856408    -0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.039588459  0.039588459  0.039588459

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     36 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.250000  0.250000  0.250000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
  0.250000  0.250000  0.000000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.250000  0.000000  0.250000      2.000000
  0.500000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.250000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.250000  0.250000 -0.250000      2.000000
  0.500000  0.250000  0.500000      2.000000
  0.250000  0.500000  0.000000      2.000000
  0.250000 -0.250000 -0.250000      2.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.250000  0.500000      2.000000
 -0.250000  0.250000 -0.250000      2.000000
  0.250000  0.500000  0.500000      2.000000
  0.500000  0.000000  0.250000      2.000000
 -0.250000  0.250000  0.000000      2.000000
  0.000000 -0.250000  0.250000      2.000000
  0.250000  0.000000 -0.250000      2.000000
  0.250000  0.250000  0.500000      2.000000
 -0.250000  0.500000 -0.250000      2.000000
  0.500000 -0.250000 -0.250000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 -0.250000  0.500000  0.250000      2.000000
  0.250000 -0.250000  0.500000      2.000000
  0.500000  0.250000 -0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.022856  0.022856  0.022856      2.000000
  0.022856 -0.022856  0.022856      2.000000
  0.022856  0.022856 -0.022856      2.000000
  0.022856  0.022856  0.022856      2.000000
 -0.045713  0.045713  0.045713      1.000000
  0.045713 -0.045713  0.045713      1.000000
  0.045713  0.045713 -0.045713      1.000000
  0.045713  0.045713  0.045713      1.000000
  0.000000  0.000000  0.045713      2.000000
  0.045713  0.000000  0.000000      2.000000
  0.000000  0.045713  0.000000      2.000000
 -0.022856  0.022856  0.068569      2.000000
  0.068569 -0.022856  0.022856      2.000000
  0.022856  0.068569 -0.022856      2.000000
 -0.022856 -0.022856  0.068569      2.000000
  0.022856  0.068569  0.022856      2.000000
  0.022856 -0.022856  0.068569      2.000000
 -0.068569  0.022856  0.022856      2.000000
  0.022856  0.022856  0.068569      2.000000
  0.068569  0.022856 -0.022856      2.000000
  0.022856 -0.068569  0.022856      2.000000
  0.068569  0.022856  0.022856      2.000000
 -0.022856  0.068569  0.022856      2.000000
  0.045713 -0.045713  0.000000      2.000000
  0.000000  0.045713 -0.045713      2.000000
 -0.045713  0.000000  0.045713      2.000000
  0.045713  0.045713  0.000000      2.000000
  0.045713 -0.091426  0.045713      2.000000
 -0.091426  0.045713  0.045713      2.000000
  0.000000  0.000000  0.091426      1.000000
  0.091426  0.000000  0.000000      1.000000
  0.000000  0.091426  0.000000      1.000000
  0.091426 -0.045713  0.000000      2.000000
  0.000000  0.091426 -0.045713      2.000000
 -0.045713  0.000000  0.091426      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     36   k-points in BZ     NKDIM =     36   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =      8
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=    200
   dimension x,y,z NGX =     2 NGY =    2 NGZ =    2
   dimension x,y,z NGXF=     2 NGYF=    2 NGZF=    2
   support grid    NGXF=     2 NGYF=    2 NGZF=    2
   ions per type =              16
   NGX,Y,Z   is equivalent  to a cutoff of   0.43,  0.43,  0.43 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of   0.43,  0.43,  0.43 a.u.

 Based on PREC, I would recommend the following setting:
   dimension x,y,z NGX =     4 NGY =    4 NGZ =    4

 SYSTEM =  si-thermal-static                       
 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  =    1.0 eV   0.07 Ry    0.27 a.u.   0.63  0.63  0.63*2*pi/ulx,y,z
   ENINI  =    1.0     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 = 0.1E-04   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =     10;   KBLOCK =      1    inner block; outer block 
   IBRION =      0    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 =     11    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 1.0000    time-step for ionic-motion
   TEIN   =  589.2    initial temperature
   TEBEG  =  600.0;   TEEND  = 600.0 temperature during run
   SMASS  =   0.03    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.16E+15 period in steps = 0.40E+02 mass=   0.139E-28a.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 =      64.0000    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.52E-08  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


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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 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            16
 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  :        1.00
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.016
  -0.02285641  0.02285641  0.02285641       0.031
   0.02285641 -0.02285641  0.02285641       0.031
   0.02285641  0.02285641 -0.02285641       0.031
   0.02285641  0.02285641  0.02285641       0.031
  -0.04571282  0.04571282  0.04571282       0.016
   0.04571282 -0.04571282  0.04571282       0.016
   0.04571282  0.04571282 -0.04571282       0.016
   0.04571282  0.04571282  0.04571282       0.016
   0.00000000  0.00000000  0.04571282       0.031
   0.04571282  0.00000000  0.00000000       0.031
   0.00000000  0.04571282  0.00000000       0.031
  -0.02285641  0.02285641  0.06856922       0.031
   0.06856922 -0.02285641  0.02285641       0.031
   0.02285641  0.06856922 -0.02285641       0.031
  -0.02285641 -0.02285641  0.06856922       0.031
   0.02285641  0.06856922  0.02285641       0.031
   0.02285641 -0.02285641  0.06856922       0.031
  -0.06856922  0.02285641  0.02285641       0.031
   0.02285641  0.02285641  0.06856922       0.031
   0.06856922  0.02285641 -0.02285641       0.031
   0.02285641 -0.06856922  0.02285641       0.031
   0.06856922  0.02285641  0.02285641       0.031
  -0.02285641  0.06856922  0.02285641       0.031
   0.04571282 -0.04571282  0.00000000       0.031
   0.00000000  0.04571282 -0.04571282       0.031
  -0.04571282  0.00000000  0.04571282       0.031
   0.04571282  0.04571282  0.00000000       0.031
   0.04571282 -0.09142563  0.04571282       0.031
  -0.09142563  0.04571282  0.04571282       0.031
   0.00000000  0.00000000  0.09142563       0.016
   0.09142563  0.00000000  0.00000000       0.016
   0.00000000  0.09142563  0.00000000       0.016
   0.09142563 -0.04571282  0.00000000       0.031
   0.00000000  0.09142563 -0.04571282       0.031
  -0.04571282  0.00000000  0.09142563       0.031
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.031
   0.00000000  0.25000000  0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.031
   0.25000000  0.25000000  0.25000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.50000000  0.00000000       0.016
   0.00000000  0.00000000  0.50000000       0.016
   0.50000000  0.50000000  0.50000000       0.016
   0.25000000  0.25000000  0.00000000       0.031
   0.00000000  0.25000000  0.25000000       0.031
   0.25000000  0.00000000  0.25000000       0.031
   0.50000000  0.25000000  0.00000000       0.031
   0.00000000  0.50000000  0.25000000       0.031
   0.25000000  0.00000000  0.50000000       0.031
   0.25000000  0.25000000 -0.25000000       0.031
   0.50000000  0.25000000  0.50000000       0.031
   0.25000000  0.50000000  0.00000000       0.031
   0.25000000 -0.25000000 -0.25000000       0.031
   0.50000000  0.50000000  0.25000000       0.031
   0.00000000  0.25000000  0.50000000       0.031
  -0.25000000  0.25000000 -0.25000000       0.031
   0.25000000  0.50000000  0.50000000       0.031
   0.50000000  0.00000000  0.25000000       0.031
  -0.25000000  0.25000000  0.00000000       0.031
   0.00000000 -0.25000000  0.25000000       0.031
   0.25000000  0.00000000 -0.25000000       0.031
   0.25000000  0.25000000  0.50000000       0.031
  -0.25000000  0.50000000 -0.25000000       0.031
   0.50000000 -0.25000000 -0.25000000       0.031
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.50000000  0.50000000       0.016
   0.50000000  0.00000000  0.50000000       0.016
  -0.25000000  0.50000000  0.25000000       0.031
   0.25000000 -0.25000000  0.50000000       0.031
   0.50000000  0.25000000 -0.25000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.98826719  0.01270041  0.98713653
   0.49559750  0.00630687  0.00687467
   0.00076478  0.51906537  0.00163718
   0.49929515  0.50313888  0.00659644
   0.01327958  0.01713116  0.48992655
   0.50290479  0.99781369  0.48605228
   0.99179661  0.50251669  0.50408711
   0.50856648  0.48328046  0.50890360
   0.11875910  0.12889088  0.11375961
   0.61536869  0.13681229  0.10789281
   0.13155345  0.62680791  0.13724485
   0.62912767  0.63155986  0.12435652
   0.11699107  0.14394784  0.62122393
   0.63244364  0.11593831  0.63227723
   0.12920283  0.62365438  0.63392196
   0.63282922  0.61594633  0.61377369
 
 position of ions in cartesian coordinates  (Angst):
   5.46803413 10.80333659  5.47421762
   0.07208892  2.74798310  2.74487784
   2.84768369  0.01313615  2.84291256
   2.78770469  2.76668362  5.48223744
   2.77306107  2.75199702  0.16631408
   8.11515305  5.40853295  8.20731818
   5.50504161  8.18087724  8.17228873
   5.42618112  5.56446849  5.42433743
   1.32703755  1.27162760  1.35437939
   1.33827406  3.95546356  4.11362205
   4.17854794  1.47003799  4.14742209
   4.13405068  4.12074921  6.89460670
   4.18466772  4.03724314  1.42705557
   4.09193535  6.91666474  4.09284544
   6.87759183  4.17347294  4.11732030
   6.72524768  6.81757896  6.82946096
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:       1
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:       1
 k-point     3 :   0.0000 0.2500 0.0000  plane waves:       1
 k-point     4 :   0.0000 0.0000 0.2500  plane waves:       1
 k-point     5 :   0.2500 0.2500 0.2500  plane waves:       1
 k-point     6 :   0.5000 0.0000 0.0000  plane waves:       1
 k-point     7 :   0.0000 0.5000 0.0000  plane waves:       1
 k-point     8 :   0.0000 0.0000 0.5000  plane waves:       1
 k-point     9 :   0.5000 0.5000 0.5000  plane waves:       1
 k-point    10 :   0.2500 0.2500 0.0000  plane waves:       1
 k-point    11 :   0.0000 0.2500 0.2500  plane waves:       1
 k-point    12 :   0.2500 0.0000 0.2500  plane waves:       1
 k-point    13 :   0.5000 0.2500 0.0000  plane waves:       1
 k-point    14 :   0.0000 0.5000 0.2500  plane waves:       1
 k-point    15 :   0.2500 0.0000 0.5000  plane waves:       1
 k-point    16 :   0.2500 0.2500-0.2500  plane waves:       1
 k-point    17 :   0.5000 0.2500 0.5000  plane waves:       1
 k-point    18 :   0.2500 0.5000 0.0000  plane waves:       1
 k-point    19 :   0.2500-0.2500-0.2500  plane waves:       1
 k-point    20 :   0.5000 0.5000 0.2500  plane waves:       1
 k-point    21 :   0.0000 0.2500 0.5000  plane waves:       1
 k-point    22 :  -0.2500 0.2500-0.2500  plane waves:       1
 k-point    23 :   0.2500 0.5000 0.5000  plane waves:       1
 k-point    24 :   0.5000 0.0000 0.2500  plane waves:       1
 k-point    25 :  -0.2500 0.2500 0.0000  plane waves:       1
 k-point    26 :   0.0000-0.2500 0.2500  plane waves:       1
 k-point    27 :   0.2500 0.0000-0.2500  plane waves:       1
 k-point    28 :   0.2500 0.2500 0.5000  plane waves:       1
 k-point    29 :  -0.2500 0.5000-0.2500  plane waves:       0
 k-point    30 :   0.5000-0.2500-0.2500  plane waves:       0
 k-point    31 :   0.5000 0.5000 0.0000  plane waves:       0
 k-point    32 :   0.0000 0.5000 0.5000  plane waves:       0
 k-point    33 :   0.5000 0.0000 0.5000  plane waves:       0
 k-point    34 :  -0.2500 0.5000 0.2500  plane waves:       0
 k-point    35 :   0.2500-0.2500 0.5000  plane waves:       0
 k-point    36 :   0.5000 0.2500-0.2500  plane waves:       0

 maximum and minimum number of plane-waves per node :         1        0

 maximum number of plane-waves:         1
 maximum index in each direction: 
   IXMAX=    0   IYMAX=    0   IZMAX=    0
   IXMIN=    0   IYMIN=    0   IZMIN=    0



--------------------------------------- Ionic step       10  -------------------------------------------


      MLFF:  cpu time      0.0014: real time      0.0014
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -0.03815     0.72767     1.25042    -0.19146     2.09778     0.75085
  in kB      -0.18684     3.56375     6.12394    -0.93765    10.27387     3.67728
  external pressure =        3.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.25 kB
  total pressure  =      6.42 kB
  Total+kin.     4.598       5.343       9.307       0.167      10.131       4.077
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.41782     10.83447      5.47779         0.389332     -0.104772     -0.655671
      0.11949      2.77616      2.65941        -1.327682     -1.289440      0.207425
      2.89995      5.50915      8.30499        -1.467146      0.211329     -0.450311
      8.20697      8.22019      5.49521         0.543118     -0.524583      1.356149
      2.76856      2.74293      0.17521        -0.757165     -0.372683     -1.417262
      8.07917      5.38591      8.22387         0.926918      0.942909     -0.264847
      5.60706      8.19853      8.21047        -0.828062      0.723231      1.254502
      5.40889      5.50841      5.41429        -0.344765     -0.026780     -0.226490
      1.27861      1.26291      1.32186         1.652033      0.059996      0.765036
      1.40545      3.93040      4.11255        -0.511596      1.637116      0.264422
      4.18218      1.45758      4.18528         0.182483     -0.338787     -0.272607
      4.16548      4.14930      6.89588        -0.337600     -0.120820     -0.614692
      4.17591      4.04507      1.45699        -0.809530      0.537919      0.465406
      4.05660      6.90791      4.07098        -0.281137     -0.044530     -0.287684
      6.85837      4.16555      4.14258         1.086691     -0.348701      0.349163
      6.69071      6.84323      6.81277         1.884110     -0.941404     -0.472540
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.78917071 eV

  ML energy  without entropy=      -85.78917071  ML energy(sigma->0) =      -85.78917071

 d Force =-0.1562710E-01[-0.205E-01,-0.107E-01]  d Energy =-0.1562800E-01 0.908E-06
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.789171  see above
  kinetic energy EKIN   =         0.993729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  512.52 K)
  nose potential ES     =         0.030103
  nose kinetic   EPS    =         0.005560
  ---------------------------------------------------
  total energy   ETOTAL =       -84.759778 eV


 mean value of Nose-termostat <S>:     0.023 mean value of <T> :   539.431
 mean temperature <T/S>/<1/S>  :   528.853

     LOOP+:  cpu time      0.0018: real time      0.0022
    BLOCK+:  cpu time      0.0181: real time      0.0191


--------------------------------------- Ionic step       20  -------------------------------------------


      MLFF:  cpu time      0.0014: real time      0.0014
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -0.70251     1.28924     1.05347    -0.35110     0.68521    -0.01797
  in kB      -3.44056     6.31407     5.15936    -1.71951     3.35583    -0.08802
  external pressure =        2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.73 kB
  total pressure  =      6.41 kB
  Total+kin.    -0.239       8.751      10.706      -0.777       4.204       1.378
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
     10.84049      5.39844      5.46195         0.877828     -1.138829     -0.044733
      5.60107      2.76767      8.03460        -0.975654     -0.628507      1.651079
      2.91369      5.54871      8.28138        -1.495994     -0.146377     -0.163361
      8.16621      8.18495      5.55469         1.336695     -0.047400      0.634963
      2.73880      2.72012      0.13914        -0.092544     -0.071283     -0.617331
      8.06750      5.39116      8.23443         0.907665      1.188506     -0.600645
      5.70139      8.24120      8.29519        -1.875358     -0.260610     -0.165659
      5.37737      5.44149      5.39401        -0.067479      1.194779     -0.449091
      1.27600      1.25358      1.30778         1.639546     -0.193039      0.375765
      1.46811      3.95400      4.11991        -1.743647      0.841152      0.010402
      4.19155      1.43230      4.22107        -0.111170      0.689143     -0.719312
      4.19071      4.17887      6.87779        -1.031350     -0.639121     -0.225998
      4.13836      4.07213      1.50733        -0.198949     -0.143402      0.043383
      4.00501      6.89563      4.03497         0.432570      0.034182     -0.259898
      6.87240      4.14540      4.18539         1.709671      0.438901      0.197997
      6.71042      6.84313      6.77945         0.688171     -1.118094      0.332438
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.62916501 eV

  ML energy  without entropy=      -85.62916501  ML energy(sigma->0) =      -85.62916501

 d Force =-0.2064626E-01[-0.270E-01,-0.143E-01]  d Energy =-0.2064429E-01-0.197E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.629165  see above
  kinetic energy EKIN   =         1.152021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  594.16 K)
  nose potential ES     =        -0.317932
  nose kinetic   EPS    =         0.035090
  ---------------------------------------------------
  total energy   ETOTAL =       -84.759987 eV


 mean value of Nose-termostat <S>:    -0.075 mean value of <T> :   547.208
 mean temperature <T/S>/<1/S>  :   524.097

     LOOP+:  cpu time      0.0017: real time      0.0022
    BLOCK+:  cpu time      0.0140: real time      0.0145


--------------------------------------- Ionic step       30  -------------------------------------------


      MLFF:  cpu time      0.0014: real time      0.0014
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.03455     1.80622     0.21123    -0.14898    -1.26413    -0.63454
  in kB       0.16920     8.84596     1.03450    -0.72964    -6.19106    -3.10765
  external pressure =        3.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.24 kB
  total pressure  =      7.59 kB
  Total+kin.     4.695      11.759       6.321      -1.151      -5.463      -0.985
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
     10.81760      5.39747      5.44147         1.141880     -1.438050      0.720767
      5.57929      2.73337      7.98131        -0.532240      0.023318      2.135992
      2.87635      0.12166      2.77849        -0.621674     -0.489263      0.287499
      8.16563      8.14298      5.64692         1.439378      1.019190     -1.004183
      2.70062      2.68963      0.07363         0.963732      0.086739      0.588244
      8.08562      5.43950      8.22588         0.185194      0.591980     -0.518859
      5.74589      8.28336      8.39128        -2.114051     -1.104582     -1.450013
      5.33801      5.40376      5.35342         0.489071      1.644643     -0.527597
      1.33152      1.23587      1.30513         0.559865     -0.275495     -0.133514
      1.48167      4.01328      4.13068        -1.704147     -0.290002      0.171168
      4.19855      1.42578      4.23765        -0.448093      1.116651     -0.870685
      4.18380      4.19109      6.84831        -1.223090     -0.871787      0.417002
      4.08639      4.09939      1.56816         0.594997     -0.816091     -0.720521
      3.95968      6.88304      3.98297         1.212858      0.370787      0.007701
      6.94909      4.13770      4.24275         0.968217      1.282135     -0.340720
      6.75936      6.80199      6.75209        -0.911898     -0.850173      1.237719
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.37273128 eV

  ML energy  without entropy=      -85.37273128  ML energy(sigma->0) =      -85.37273128

 d Force =-0.2374117E-01[-0.302E-01,-0.172E-01]  d Energy =-0.2374460E-01 0.344E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.372731  see above
  kinetic energy EKIN   =         1.299969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  670.46 K)
  nose potential ES     =        -0.698382
  nose kinetic   EPS    =         0.010983
  ---------------------------------------------------
  total energy   ETOTAL =       -84.760161 eV


 mean value of Nose-termostat <S>:    -0.249 mean value of <T> :   644.067
 mean temperature <T/S>/<1/S>  :   640.089

     LOOP+:  cpu time      0.0017: real time      0.0022
    BLOCK+:  cpu time      0.0139: real time      0.0144


--------------------------------------- Ionic step       40  -------------------------------------------


      MLFF:  cpu time      0.0013: real time      0.0013
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.32807     1.37890    -0.88482    -0.77332    -2.31795     0.08713
  in kB       1.60671     6.75315    -4.33340    -3.78735   -11.35218     0.42673
  external pressure =        1.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.00 kB
  total pressure  =      5.34 kB
  Total+kin.     7.199      10.556      -1.723      -3.452     -12.184       0.702
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
     10.82993     10.81833     10.91074         0.548219     -0.477373      0.799456
      5.53681      2.69510      7.99457         0.105666      0.406097      1.512134
      2.81426      0.15077      2.75158         0.766037     -0.819210      0.921155
      8.21222      8.12859      5.71688         0.300539      0.954185     -1.827847
      2.69120      8.12688      5.48923         1.689374      0.012309      1.374232
      8.11199      5.51179      8.19916        -0.661521     -0.797338     -0.024218
      5.72393      2.82607      2.98201        -1.204780     -0.745660     -1.439697
      5.31052      5.41657      5.29199         0.741563      0.934650      0.100154
      1.41116      1.20841      1.29796        -1.178461      0.231471     -0.515336
      1.43889      4.07056      4.14736        -0.746044     -0.970314     -0.026572
      4.19216      1.45436      4.22730        -0.295163      0.367738     -0.366238
      4.13589      4.17624      6.82864        -0.411049     -0.309531      0.603560
      4.04877      4.10178      1.61127         1.095169     -1.175225     -1.168091
      3.95135      6.88253      3.92640         1.670682      0.800021      0.534731
      7.06509      4.17189      4.29285        -0.878462      1.302351     -1.286843
      6.78489      6.72891      6.76112        -1.541767      0.285830      0.809420
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.18942168 eV

  ML energy  without entropy=      -85.18942168  ML energy(sigma->0) =      -85.18942168

 d Force =-0.1860871E-01[-0.261E-01,-0.112E-01]  d Energy =-0.1861414E-01 0.544E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.189422  see above
  kinetic energy EKIN   =         1.211971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  625.08 K)
  nose potential ES     =        -0.783295
  nose kinetic   EPS    =         0.000370
  ---------------------------------------------------
  total energy   ETOTAL =       -84.760376 eV


 mean value of Nose-termostat <S>:    -0.334 mean value of <T> :   658.541
 mean temperature <T/S>/<1/S>  :   658.677

     LOOP+:  cpu time      0.0017: real time      0.0022
    BLOCK+:  cpu time      0.0139: real time      0.0143


--------------------------------------- Ionic step       50  -------------------------------------------


      MLFF:  cpu time      0.0014: real time      0.0014
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.28340     0.16598    -0.77832    -0.47177    -2.22368     0.10994
  in kB       1.38798     0.81286    -3.81181    -2.31050   -10.89046     0.53844
  external pressure =       -0.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.30 kB
  total pressure  =      2.76 kB
  Total+kin.     5.964       4.052      -1.735      -1.107     -12.290      -0.440
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.39090     10.75486      5.46889        -0.413565      0.771707      0.627222
      5.49820      2.67099      8.05753         0.830112      0.855332      0.235351
      2.77648      0.15348      2.75397         1.516556     -0.602431      0.803199
      8.26705      8.14366      5.72672        -1.432906     -0.092661     -1.808154
      2.73622      8.09776      5.47963         1.354772      0.546267      1.108054
      8.11907      5.55801      8.17218        -0.478573     -1.778673      0.616891
      5.66187      2.81305      2.99290         0.058904     -0.069775     -1.187995
      5.30755      5.46029      5.23481         0.708958     -0.106603      0.985913
      1.45319      1.18838      1.27464        -2.004441      0.599933     -0.380687
      1.37159      4.09559      4.16244         0.487351     -1.283778     -0.446695
      4.17589      1.49458      4.20479        -0.044614     -0.700286      0.262020
      4.07546      4.15205      6.82921         0.853881      0.602673      0.606114
      4.04642      4.06582      1.61621         0.884710     -0.937850     -1.032915
      3.99645      6.90694      3.88738         0.934584      0.447433      0.844265
      7.15375      4.24678      4.30287        -1.908648      0.084468     -1.030771
      6.76006      6.66654      6.79600        -1.347080      1.664243     -0.201813
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -84.99048411 eV

  ML energy  without entropy=      -84.99048411  ML energy(sigma->0) =      -84.99048411

 d Force =-0.1591295E-01[-0.223E-01,-0.953E-02]  d Energy =-0.1591927E-01 0.631E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -84.990484  see above
  kinetic energy EKIN   =         1.006125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  518.91 K)
  nose potential ES     =        -0.778629
  nose kinetic   EPS    =         0.002798
  ---------------------------------------------------
  total energy   ETOTAL =       -84.760190 eV


 mean value of Nose-termostat <S>:    -0.330 mean value of <T> :   557.905
 mean temperature <T/S>/<1/S>  :   558.056

     LOOP+:  cpu time      0.0017: real time      0.0021
    BLOCK+:  cpu time      0.0139: real time      0.0144


--------------------------------------- Ionic step       60  -------------------------------------------


      MLFF:  cpu time      0.0014: real time      0.0014
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.57148    -0.77493     0.11076     1.10194    -1.61860    -1.70467
  in kB       2.79884    -3.79521     0.54245     5.39674    -7.92708    -8.34862
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.04 kB
  total pressure  =      3.89 kB
  Total+kin.     8.492      -0.950       4.114       5.530      -7.738      -7.126
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.40942     10.71319      5.51927        -0.841492      1.322646      0.107616
      0.01818      2.67642      2.66326         1.446945      1.282973     -1.257880
      2.78786      0.13701      2.78169         1.174885      0.355112     -0.482064
      8.27690      8.15903      5.67383        -2.128463     -0.371930     -1.070029
      2.83055      8.08615      5.50798         0.180833      0.933479      0.271079
      8.11019      5.54632      8.16429         0.036610     -1.609372      0.761801
      5.59716      2.79574      2.96196         1.013967      0.300716     -0.741928
      5.32954      5.50436      5.20854         0.486580     -0.689934      1.492643
      1.43041      1.18774      1.23859        -1.184595      0.662137      0.504654
      1.31624      4.07744      4.16334         1.238466     -1.011583     -0.519510
      4.15692      1.51342      4.18942         0.192121     -1.311847      0.597366
      4.03986      4.14526      6.85076         1.406290      0.635912      0.269486
      4.07455      3.99553      1.58541         0.204894     -0.098621     -0.434523
      4.07514      6.94653      3.87604        -0.723927     -0.696520      0.959338
      7.18139      4.32769      4.27868        -2.022116     -1.646289      0.029395
      6.68692      6.65696      6.82815        -0.480999      1.943122     -0.487445
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -84.98332796 eV

  ML energy  without entropy=      -84.98332796  ML energy(sigma->0) =      -84.98332796

 d Force = 0.1192614E-01[ 0.483E-02, 0.190E-01]  d Energy = 0.1192734E-01-0.120E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -84.983328  see above
  kinetic energy EKIN   =         1.257677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  648.65 K)
  nose potential ES     =        -1.051733
  nose kinetic   EPS    =         0.017150
  ---------------------------------------------------
  total energy   ETOTAL =       -84.760234 eV


 mean value of Nose-termostat <S>:    -0.404 mean value of <T> :   567.004
 mean temperature <T/S>/<1/S>  :   563.060

     LOOP+:  cpu time      0.0017: real time      0.0022
    BLOCK+:  cpu time      0.0141: real time      0.0146


--------------------------------------- Ionic step       70  -------------------------------------------


      MLFF:  cpu time      0.0014: real time      0.0014
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.48664    -0.49299     0.97986     1.83463     0.52976    -1.45435
  in kB       2.38331    -2.41443     4.79885     8.98509     2.59448    -7.12266
  external pressure =        1.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      4.69 kB
  total pressure  =      6.28 kB
  Total+kin.     8.866       1.721       8.250       8.392       3.456      -4.957
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.40231     10.71147      5.57716        -0.540729      1.024536     -0.927142
      0.05336      2.72463      2.70362         0.826869      0.650897     -2.049253
      2.84018      0.12910      2.79791         0.064850      0.702775     -1.111208
      8.21650      8.16494      5.57930        -1.403295      0.009309      0.344494
      2.93981      8.10287      5.54850        -1.549778      0.222786     -0.819037
      8.09985      5.47873      8.18042         0.081230     -0.562580      0.207585
      5.55943      2.78574      2.90339         1.279772      0.221469      0.380433
      5.37009      5.53015      5.23080        -0.085309     -0.765680      1.448798
      1.36504      1.21135      1.21572         0.399305      0.917740      1.209102
      1.29669      4.02406      4.14818         1.241253      0.162970      0.134506
      4.14327      1.49021      4.19263         0.571482     -1.101520      0.623300
      4.04762      4.15797      6.88232         1.034671     -0.116998     -0.662229
      4.11356      3.91570      1.53682        -0.329623      1.248656      0.516824
      4.13988      6.96741      3.89621        -1.439104     -1.367521      0.605852
      7.14251      4.36241      4.24998        -1.280174     -2.334100      0.270039
      6.59113      6.71203      6.84825         1.128581      1.087260     -0.172063
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.10251470 eV

  ML energy  without entropy=      -85.10251470  ML energy(sigma->0) =      -85.10251470

 d Force = 0.4077591E-02[-0.444E-02, 0.126E-01]  d Energy = 0.4080457E-02-0.287E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.102515  see above
  kinetic energy EKIN   =         1.417231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  730.94 K)
  nose potential ES     =        -1.091868
  nose kinetic   EPS    =         0.016521
  ---------------------------------------------------
  total energy   ETOTAL =       -84.760631 eV


 mean value of Nose-termostat <S>:    -0.484 mean value of <T> :   732.017
 mean temperature <T/S>/<1/S>  :   731.864

     LOOP+:  cpu time      0.0017: real time      0.0022
    BLOCK+:  cpu time      0.0140: real time      0.0145


--------------------------------------- Ionic step       80  -------------------------------------------


      MLFF:  cpu time      0.0014: real time      0.0014
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:      0.13009     0.36964     1.97495     0.67006     2.76520     0.96486
  in kB       0.63712     1.81032     9.67234     3.28161    13.54257     4.72541
  external pressure =        4.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.32 kB
  total pressure  =      7.36 kB
  Total+kin.     4.071       6.009      12.011       3.655      12.918       5.142
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.37956      5.27274      0.13287         0.004083      0.561939     -1.294012
      0.10824      2.78611      2.67904        -0.588546     -0.622020     -1.504092
      2.88875      0.14135      2.78061        -1.054580      0.116066     -0.650458
      8.12063      8.16859      5.50422         0.154208     -0.224953      1.357134
      2.99085      8.12499      5.55996        -2.552100     -0.400450     -1.462478
      8.09340      5.40033      8.20177         0.170949      0.449258     -0.232676
      5.56349      2.78410      2.86319         0.750946      0.226583      1.524500
      5.40403      5.52992      5.29517        -0.529090     -0.595365      0.957842
      1.31719      1.26041      1.23107         1.300942      0.788698      1.100324
      1.31635      3.98172      4.13816         0.573254      1.364443      0.489997
      4.14787      1.43658      4.21477         0.538343     -0.272923      0.473603
      4.08614      4.16692      6.89083         0.307131     -0.440455     -1.198798
      4.13956      3.88183      1.50848        -0.425891      1.958972      1.027461
      4.15674      6.94597      3.93195        -0.802102     -1.061508     -0.162346
      7.06907      4.32365      4.23036        -0.051989     -1.760452     -0.248658
      6.53936      6.79464      6.85986         2.204443     -0.087831     -0.177343
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.13975369 eV

  ML energy  without entropy=      -85.13975369  ML energy(sigma->0) =      -85.13975369

 d Force = 0.1503222E-01[ 0.965E-02, 0.204E-01]  d Energy = 0.1502987E-01 0.234E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.139754  see above
  kinetic energy EKIN   =         1.008040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  519.90 K)
  nose potential ES     =        -0.654155
  nose kinetic   EPS    =         0.026013
  ---------------------------------------------------
  total energy   ETOTAL =       -84.759855 eV


 mean value of Nose-termostat <S>:    -0.349 mean value of <T> :   605.068
 mean temperature <T/S>/<1/S>  :   594.843

     LOOP+:  cpu time      0.0017: real time      0.0022
    BLOCK+:  cpu time      0.0140: real time      0.0144


--------------------------------------- Ionic step       90  -------------------------------------------


      MLFF:  cpu time      0.0013: real time      0.0013
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -0.80128     0.35783     1.77897    -1.17984     1.74109     1.31551
  in kB      -3.92428     1.75246     8.71251    -5.77828     8.52700     6.44273
  external pressure =        2.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.81 kB
  total pressure  =      5.99 kB
  Total+kin.    -1.178       6.515      12.646      -4.231       8.494       7.379
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.36096      5.31702      0.11493         0.704271      0.193367     -0.621811
      5.60739      2.82147      8.08152        -1.142095     -0.848508      0.081020
      2.89866      0.15548      2.74512        -1.206410     -0.472167     -0.058868
      8.04386      8.16392      5.48213         1.591554     -0.551507      1.556660
      2.95623      8.13344      5.52581        -1.941946     -0.161184     -0.906488
      2.62480      5.34729      2.74415         0.351202      1.170406     -0.413423
      5.59006      2.78968      2.87544        -0.151286      0.083584      1.552762
      5.41772      5.51086      5.38011        -0.324497     -0.280915      0.091607
      1.31627      1.32584      1.27754         1.352743     -0.042420      0.214844
      1.34988      3.98706      4.14283        -0.555801      1.511337      0.011394
      4.16741      1.38201      4.24779        -0.104100      0.543545     -0.084076
      4.12813      4.16142      6.86124        -0.632005     -0.353531     -0.968455
      4.14767      3.91239      1.51448        -0.562802      1.284672      0.488997
      4.14538      6.89354      3.95824        -0.138165     -0.608165     -0.529291
      7.00326      4.23535      4.20675         0.656010     -0.536632     -0.303269
      6.56354      6.86309      6.86421         2.103328     -0.931883     -0.111602
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.50166619 eV

  ML energy  without entropy=      -85.50166619  ML energy(sigma->0) =      -85.50166619

 d Force = 0.4446551E-01[ 0.380E-01, 0.509E-01]  d Energy = 0.4447785E-01-0.123E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.501666  see above
  kinetic energy EKIN   =         1.182873
  kin. lattice  EKIN_LAT=         0.000000  (temperature  610.07 K)
  nose potential ES     =        -0.443702
  nose kinetic   EPS    =         0.002270
  ---------------------------------------------------
  total energy   ETOTAL =       -84.760224 eV


 mean value of Nose-termostat <S>:    -0.213 mean value of <T> :   547.336
 mean temperature <T/S>/<1/S>  :   550.286

     LOOP+:  cpu time      0.0017: real time      0.0022
    BLOCK+:  cpu time      0.0139: real time      0.0143


--------------------------------------- Ionic step      100  -------------------------------------------


      MLFF:  cpu time      0.0013: real time      0.0013
  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:     -0.22800     0.73074     0.95170    -1.42920    -0.72892     0.12165
  in kB      -1.11663     3.57879     4.66097    -6.99948    -3.56989     0.59579
  external pressure =        2.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      3.94 kB
  total pressure  =      6.31 kB
  Total+kin.     3.064       7.585       8.280      -6.007      -3.118       2.378
  volume of cell :      327.14
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.468925913  5.468925913    -0.091425631  0.091425631  0.091425631
     5.468925913  0.000000000  5.468925913     0.091425631 -0.091425631  0.091425631
     5.468925913  5.468925913  0.000000000     0.091425631  0.091425631 -0.091425631

  length of vectors
     7.734229197  7.734229197  7.734229197     0.158353837  0.158353837  0.158353837


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      5.36650      5.36414      0.07921         1.185436     -0.249760      0.517601
      5.59905      2.82810      8.02219        -1.140446     -0.447999      1.507663
      2.87022      5.62251      8.17903        -0.567545     -0.829879      0.471520
      8.02251      8.14426      5.50932         2.080806      0.072323      0.497214
      2.86277      8.13608      5.46509        -0.308529      0.130757      0.010925
      2.63634      5.33577      2.74157         0.377244      1.499727     -0.362410
      5.60935      2.79579      2.93378        -1.127678     -0.615616      0.121351
      5.42121      5.48454      5.46150         0.363805      0.235732     -0.917864
      1.35865      1.38504      1.32754         0.821249     -0.887610     -0.715544
      1.36471      4.03877      4.14863        -0.985101      0.552025     -0.167179
      4.18163      1.34852      4.27500        -0.867577      1.024233     -0.816775
      4.14647      4.14429      6.80338        -1.420399     -0.337491     -0.167244
      4.13757      3.98172      1.53517        -0.377887      0.063491     -0.412809
      4.12934      6.82503      3.96671         0.197029     -0.043398     -0.353550
      6.96265      4.13705      4.17650         0.905319      1.137879      0.206382
      6.65227      6.89716      6.86660         0.864273     -1.304416      0.580718
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =       -85.73907123 eV

  ML energy  without entropy=      -85.73907123  ML energy(sigma->0) =      -85.73907123

 d Force = 0.3035456E-02[-0.368E-02, 0.975E-02]  d Energy = 0.3038129E-02-0.267E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00
           RANDOM_SEED =             77124                0                0
   IONSTEP:  cpu time      0.0001: real time      0.0001

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =       -85.739071  see above
  kinetic energy EKIN   =         1.188196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  612.82 K)
  nose potential ES     =        -0.227124
  nose kinetic   EPS    =         0.017979
  ---------------------------------------------------
  total energy   ETOTAL =       -84.760019 eV


 mean value of Nose-termostat <S>:    -0.138 mean value of <T> :   641.960
 mean temperature <T/S>/<1/S>  :   639.753

     LOOP+:  cpu time      0.0017: real time      0.0023
    BLOCK+:  cpu time      0.0138: real time      0.0143

 total amount of memory used by VASP MPI-rank0    30000. kBytes
=======================================================================

   base                                    :      30000. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.146
                            User time (sec):        0.531
                          System time (sec):        0.616
                         Elapsed time (sec):        1.198
  
                   Maximum memory used (kb):      820460.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       119175
                          Major page faults:            0
                 Voluntary context switches:          979
