 vasp.6.5.1 10Mar25 (build Nov 16 2025 23:53:09) complex                         
 executed on             LinuxGNU date 2025.12.18  17:49:24
 running   24 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    6 groups


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


 INCAR:
   SYSTEM = opt
   ALGO = Normal
   ENCUT = 520
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 1
   LREAL = .FALSE.
   NCORE = 4
   LCHARG = .False.
   LWAVE = .False.
   PREC = Accurate
   NELM = 120
   EDIFF = 1e-06

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 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 =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)


 POSCAR: C
  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

 VTST: version 5.1, (04/25/25)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0

 POSCAR: C
  positions in direct lattice
  No initial velocities read in



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.54   4 1.54   6 1.54   8 1.54
   2  0.750  0.250  0.750-   1 1.54   3 1.54   5 1.54   7 1.54
   3  0.000  0.500  0.500-   2 1.54   4 1.54   6 1.54   8 1.54
   4  0.750  0.750  0.250-   1 1.54   3 1.54   5 1.54   7 1.54
   5  0.500  0.000  0.500-   2 1.54   4 1.54   6 1.54   8 1.54
   6  0.250  0.250  0.250-   1 1.54   3 1.54   5 1.54   7 1.54
   7  0.500  0.500  0.000-   2 1.54   4 1.54   6 1.54   8 1.54
   8  0.250  0.750  0.750-   1 1.54   3 1.54   5 1.54   7 1.54

  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5564780000
  
  Lattice vectors:
  
 A1 = (   3.5564780000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5564780000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5564780000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5564780000
  
  Lattice vectors:
  
 A1 = (   1.7782390000,  -1.7782390000,   0.0000000000)
 A2 = (   1.7782390000,   0.0000000000,   1.7782390000)
 A3 = (   0.0000000000,  -1.7782390000,   1.7782390000)
 
   4 primitive cells build up your supercell.
 

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


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


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5564780000
  
  Lattice vectors:
  
 A1 = (   1.7782390000,  -1.7782390000,   0.0000000000)
 A2 = (   1.7782390000,   0.0000000000,   1.7782390000)
 A3 = (   0.0000000000,  -1.7782390000,   1.7782390000)
 
   4 primitive cells build up your supercell.
 

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


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


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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      11.2461

  direct lattice vectors                    reciprocal lattice vectors
     1.778239000 -1.778239000  0.000000000     0.281177052 -0.281177052 -0.281177052
     1.778239000  0.000000000  1.778239000     0.281177052  0.281177052  0.281177052
     0.000000000 -1.778239000  1.778239000    -0.281177052 -0.281177052  0.281177052

  length of vectors
     2.514809711  2.514809711  2.514809711     0.487012940  0.487012940  0.487012940

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.750000000  0.750000000  0.750000000

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

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



 KPOINTS: C                                       

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.140588526  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.140588526  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.140588526     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.140588526  0.140588526  0.140588526

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.500000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.070294  0.070294  0.070294      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5958
   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 =               8
   NGX,Y,Z   is equivalent  to a cutoff of  13.09, 13.09, 13.09 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.18, 26.18, 26.18 a.u.

 SYSTEM =  opt                                     
 POSCAR =  C                                       

 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  =  520.0 eV  38.22 Ry    6.18 a.u.   6.61  6.61  6.61*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    120;   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
 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
   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=  -0.289E-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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.62        37.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.461408  2.761660 29.058129  2.135712
  Thomas-Fermi vector in A             =   2.577743

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   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

 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
   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            8
 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  :      520.00
  volume of cell :       44.98
      direct lattice vectors                 reciprocal lattice vectors
     3.556478000  0.000000000  0.000000000     0.281177052  0.000000000  0.000000000
     0.000000000  3.556478000  0.000000000     0.000000000  0.281177052  0.000000000
     0.000000000  0.000000000  3.556478000     0.000000000  0.000000000  0.281177052

  length of vectors
     3.556478000  3.556478000  3.556478000     0.281177052  0.281177052  0.281177052



 k-points in units of 2pi/SCALE and weight: C                                       
   0.07029426  0.07029426  0.07029426       1.000

 k-points in reciprocal lattice and weights: C                                       
   0.25000000  0.25000000  0.25000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.75000000  0.25000000  0.75000000
   0.00000000  0.50000000  0.50000000
   0.75000000  0.75000000  0.25000000
   0.50000000  0.00000000  0.50000000
   0.25000000  0.25000000  0.25000000
   0.50000000  0.50000000  0.00000000
   0.25000000  0.75000000  0.75000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.66735850  0.88911950  2.66735850
   0.00000000  1.77823900  1.77823900
   2.66735850  2.66735850  0.88911950
   1.77823900  0.00000000  1.77823900
   0.88911950  0.88911950  0.88911950
   1.77823900  1.77823900  0.00000000
   0.88911950  2.66735850  2.66735850



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


 k-point     1 :   0.2500 0.2500 0.2500  plane waves:    1226

 maximum and minimum number of plane-waves per node :       308      303

 maximum number of plane-waves:      1226
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


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


 total amount of memory used by VASP MPI-rank0    31240. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :         59. kBytes
   fftplans                                :        470. kBytes
   grid                                    :        684. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :         21. 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      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          554 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.498
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0007: real time      0.0007


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




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


    POTLOK:  cpu time      0.0038: real time      0.0038
    SETDIJ:  cpu time      0.0011: real time      0.0011
     EDDAV:  cpu time      0.0057: real time      0.0058
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0108: real time      0.0109

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.6369848E+02  (-0.1834161E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       129.92302175
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        63.69848313 eV

  energy without entropy =       63.69848313  energy(sigma->0) =       63.69848313


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




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


     EDDAV:  cpu time      0.0059: real time      0.0059
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0059: real time      0.0059

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.1354114E+03  (-0.1340213E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.48837741
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -71.71291604 eV

  energy without entropy =      -71.71291604  energy(sigma->0) =      -71.71291604


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




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


     EDDAV:  cpu time      0.0055: real time      0.0055
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0055: real time      0.0055

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.3356338E+01  (-0.3349434E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -8.84471572
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.06925435 eV

  energy without entropy =      -75.06925435  energy(sigma->0) =      -75.06925435


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




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


     EDDAV:  cpu time      0.0067: real time      0.0068
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0068: real time      0.0068

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.1669824E-01  (-0.1669443E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -8.86141397
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.08595259 eV

  energy without entropy =      -75.08595259  energy(sigma->0) =      -75.08595259


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




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


     EDDAV:  cpu time      0.0055: real time      0.0055
       DOS:  cpu time      0.0000: real time      0.0000
    CHARGE:  cpu time      0.0048: real time      0.0048
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0105: real time      0.0105

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.2007548E-03  (-0.2007538E-03)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8217916 magnetization 

 Broyden mixing:
  rms(total) = 0.11310E+01    rms(broyden)= 0.11308E+01
  rms(prec ) = 0.23802E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -69.69722527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.84030904
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -8.86161472
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.08615335 eV

  energy without entropy =      -75.08615335  energy(sigma->0) =      -75.08615335


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0056: real time      0.0056
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0148: real time      0.0148

 eigenvalue-minimisations  :    60
 total energy-change (2. order) : 0.2015242E+01  (-0.1366358E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.8031202 magnetization 

 Broyden mixing:
  rms(total) = 0.67794E+00    rms(broyden)= 0.67794E+00
  rms(prec ) = 0.13161E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3347
  2.3347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =       -85.25839494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.23228299
  PAW double counting   =      1522.79406219    -1527.84764412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.82115890
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.07091090 eV

  energy without entropy =      -73.07091090  energy(sigma->0) =      -73.07091090


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0067: real time      0.0068
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0157: real time      0.0157

 eigenvalue-minimisations  :    72
 total energy-change (2. order) : 0.6793269E+00  (-0.1575630E+00)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7826242 magnetization 

 Broyden mixing:
  rms(total) = 0.15311E+00    rms(broyden)= 0.15308E+00
  rms(prec ) = 0.18262E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2579
  1.9922  2.5237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.48961210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.08684420
  PAW double counting   =      2774.28055264    -2779.81346214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        27.35646929
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.39158402 eV

  energy without entropy =      -72.39158402  energy(sigma->0) =      -72.39158402


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0055: real time      0.0055
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0144: real time      0.0145

 eigenvalue-minimisations  :    60
 total energy-change (2. order) :-0.6803655E-02  (-0.2666404E-02)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7833248 magnetization 

 Broyden mixing:
  rms(total) = 0.92115E-02    rms(broyden)= 0.91981E-02
  rms(prec ) = 0.15513E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0234
  1.3628  2.5526  2.1548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.75978668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.13299325
  PAW double counting   =      3122.97400431    -3128.38535229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        27.45212965
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.39838768 eV

  energy without entropy =      -72.39838768  energy(sigma->0) =      -72.39838768


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0045: real time      0.0045
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0046: real time      0.0046
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0135: real time      0.0136

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2015510E-03  (-0.4150906E-04)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7833839 magnetization 

 Broyden mixing:
  rms(total) = 0.42463E-02    rms(broyden)= 0.42458E-02
  rms(prec ) = 0.63653E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1745
  1.0418  2.0801  2.7881  2.7881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.63333064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.12275705
  PAW double counting   =      3129.49826647    -3134.89702924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        27.32312305
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.39858923 eV

  energy without entropy =      -72.39858923  energy(sigma->0) =      -72.39858923


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




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


    POTLOK:  cpu time      0.0032: real time      0.0032
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0066: real time      0.0066
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0045: real time      0.0045
    MIXING:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.0155: real time      0.0155

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.7581643E-04  (-0.6798425E-05)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7833639 magnetization 

 Broyden mixing:
  rms(total) = 0.12231E-02    rms(broyden)= 0.12229E-02
  rms(prec ) = 0.13653E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8719
  2.8497  2.5154  2.0397  0.9773  0.9773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.69324294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.12807264
  PAW double counting   =      3117.23629710    -3122.63638325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        27.37896733
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.39866504 eV

  energy without entropy =      -72.39866504  energy(sigma->0) =      -72.39866504


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




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


    POTLOK:  cpu time      0.0033: real time      0.0033
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.0047: real time      0.0047
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0091: real time      0.0091

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.7847702E-06  (-0.5262516E-07)
 number of electron      31.9999999 magnetization 
 augmentation part        0.7833639 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.87181822
  Ewald energy   TEWEN  =     -1395.87534064
  -Hartree energ DENC   =      -105.69836028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.12868435
  PAW double counting   =      3120.18536355    -3125.58476182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        27.38278586
  atomic energy  EATOM  =      1177.19114650
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -72.39866426 eV

  energy without entropy =      -72.39866426  energy(sigma->0) =      -72.39866426


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.2193       2 -45.2193       3 -45.2193       4 -45.2193       5 -45.2193
       6 -45.2193       7 -45.2193       8 -45.2193



 E-fermi :   8.4553     XC(G=0): -13.2836     alpha+bet :-17.8237

 val. band max:        8.1151268223   @ k =   0.2500   0.2500   0.2500
 cond. band min:      15.9748658341   @ k =   0.2500   0.2500   0.2500
 fundamental gap:      7.8597390117
 Fermi energy:         8.4552777491

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -9.9982      2.00000
      2      -5.6597      2.00000
      3      -5.6597      2.00000
      4      -5.6597      2.00000
      5      -0.9766      2.00000
      6      -0.9766      2.00000
      7      -0.9766      2.00000
      8       3.0868      2.00000
      9       3.0868      2.00000
     10       3.0868      2.00000
     11       3.2403      2.00000
     12       4.9559      2.00000
     13       4.9559      2.00000
     14       4.9559      2.00000
     15       8.1151      2.00000
     16       8.1151      2.00000
     17      15.9749      0.00000
     18      15.9749      0.00000
     19      15.9749      0.00000
     20      17.7022      0.00000
     21      17.7022      0.00000
     22      18.1007      0.00000
     23      21.3731      0.00000
     24      21.3731      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
  9.425  12.515  -0.000   0.000  -0.000   0.000  -0.000   0.000
 12.515  16.617  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -3.652  -0.000  -0.000   7.152   0.000   0.000
  0.000   0.000  -0.000  -3.652   0.000   0.000   7.152  -0.000
 -0.000  -0.000  -0.000   0.000  -3.652   0.000  -0.000   7.152
  0.000   0.000   7.152   0.000   0.000 -16.102  -0.000  -0.000
 -0.000  -0.000   0.000   7.152  -0.000  -0.000 -16.102   0.000
  0.000   0.000   0.000  -0.000   7.152  -0.000   0.000 -16.102
 total augmentation occupancy for first ion, spin component:           1
  7.549  -3.347  -0.000   0.000   0.000   0.000   0.000   0.000
 -3.347   1.559   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   1.583   0.000   0.000   0.131   0.000   0.000
  0.000   0.000   0.000   1.583  -0.000  -0.000   0.131   0.000
  0.000   0.000   0.000  -0.000   1.583  -0.000  -0.000   0.131
  0.000   0.000   0.131  -0.000  -0.000   0.012  -0.000  -0.000
  0.000   0.000   0.000   0.131  -0.000  -0.000   0.012  -0.000
  0.000  -0.000   0.000   0.000   0.131  -0.000  -0.000   0.012


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


    CHARGE:  cpu time      0.0045: real time      0.0045
    FORLOC:  cpu time      0.0002: real time      0.0002
    FORNL :  cpu time      0.0018: real time      0.0018
    STRESS:  cpu time      0.0058: real time      0.0058
    FORCOR:  cpu time      0.0030: real time      0.0030
    FORHAR:  cpu time      0.0008: real time      0.0008
    MIXING:  cpu time      0.0002: real time      0.0002
    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   116.87182   116.87182   116.87182
  Ewald    -465.29257  -465.29257  -465.29257     0.00000    -0.00000     0.00000
  Hartree    35.23296    35.23296    35.23296    -0.00000    -0.00000    -0.00000
  E(xc)    -122.07044  -122.07044  -122.07044    -0.00000     0.00000    -0.00000
  Local     -43.46388   -43.46388   -43.46388     0.00000     0.00000     0.00000
  n-local   -30.76389   -30.76389   -30.76386     1.52188     1.52188     1.52188
  augment    -3.00270    -3.00270    -3.00270    -0.00000     0.00000    -0.00000
  Kinetic   514.21981   514.21981   514.21969   -13.20296   -13.20296   -13.20297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.73107     1.73107     1.73107     0.00000     0.00000    -0.00000
  in kB      61.65464    61.65464    61.65464     0.00000     0.00000    -0.00000
  external pressure =       61.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       44.98
      direct lattice vectors                 reciprocal lattice vectors
     3.556478000  0.000000000  0.000000000     0.281177052  0.000000000  0.000000000
     0.000000000  3.556478000  0.000000000     0.000000000  0.281177052  0.000000000
     0.000000000  0.000000000  3.556478000     0.000000000  0.000000000  0.281177052

  length of vectors
     3.556478000  3.556478000  3.556478000     0.281177052  0.281177052  0.281177052


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.111E-12 0.147E-14 0.176E-13   -.177E-13 -.724E-14 0.547E-14   0.269E-16 -.242E-16 0.107E-15   -.339E-14 -.613E-14 0.641E-14
   -.644E-13 -.214E-12 0.392E-12   -.129E-13 -.750E-14 0.725E-14   -.366E-16 0.122E-16 -.107E-15   0.149E-14 -.549E-14 0.393E-14
   0.103E-12 0.241E-13 0.416E-13   -.502E-14 0.888E-15 0.136E-13   0.141E-16 -.338E-16 0.256E-16   -.294E-14 -.546E-14 0.179E-14
   -.643E-13 -.504E-12 0.760E-12   0.131E-14 0.882E-15 0.122E-13   -.240E-16 0.555E-16 -.290E-16   0.273E-14 0.102E-14 -.128E-14
   0.132E-12 -.150E-14 0.765E-12   0.266E-14 -.888E-15 -.118E-13   0.267E-16 0.170E-16 0.661E-16   -.798E-14 -.569E-14 0.107E-14
   -.942E-13 0.190E-12 0.275E-13   -.270E-14 0.219E-15 -.132E-13   -.510E-16 -.151E-16 -.653E-16   0.250E-15 -.514E-14 -.209E-14
   0.140E-12 0.372E-12 0.363E-12   0.154E-13 0.724E-14 -.724E-14   0.130E-16 -.508E-17 0.404E-16   -.932E-14 -.725E-14 0.548E-14
   -.102E-12 0.214E-12 0.512E-13   0.102E-13 0.727E-14 -.564E-14   -.459E-16 -.653E-17 -.301E-16   -.719E-15 -.863E-15 0.399E-14
 -----------------------------------------------------------------------------------------------
   0.161E-12 0.810E-13 0.242E-11   -.882E-14 0.873E-15 0.569E-15   -.770E-16 -.621E-19 0.725E-17   -.199E-13 -.350E-13 0.193E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      2.66736      0.88912      2.66736        -0.000000      0.000000      0.000000
      0.00000      1.77824      1.77824         0.000000      0.000000     -0.000000
      2.66736      2.66736      0.88912        -0.000000     -0.000000      0.000000
      1.77824      0.00000      1.77824        -0.000000     -0.000000     -0.000000
      0.88912      0.88912      0.88912         0.000000      0.000000      0.000000
      1.77824      1.77824      0.00000        -0.000000     -0.000000     -0.000000
      0.88912      2.66736      2.66736         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  =       -72.39866426 eV

  energy  without entropy=      -72.39866426  energy(sigma->0) =      -72.39866426



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


    POTLOK:  cpu time      0.0043: real time      0.0043


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


 stress matrix after NEB project (eV)
      1.73107     -0.00000     -0.00000
      0.00000      1.73107      0.00000
     -0.00000      0.00000      1.73107
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    2.998307    1.731074
     LOOP+:  cpu time      0.1452: real time      0.1456
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    31240. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :         59. kBytes
   fftplans                                :        470. kBytes
   grid                                    :        684. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :         21. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        0.757
                            User time (sec):        0.666
                          System time (sec):        0.091
                         Elapsed time (sec):        0.804
  
                   Maximum memory used (kb):       59572.
                   Average memory used (kb):          N/A
  
                          Minor page faults:         4124
                          Major page faults:            2
                 Voluntary context switches:          683
