 vasp.5.4.1 05Feb16 (build Jun 10 2020 15:32:20) complex                         
 executed on           IFC91_ompi date 2020.06.19  08:54:23
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:   PAW_PBE Si 05Jan2001                   
 POTCAR:   PAW_PBE Si 05Jan2001                   
   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   =    -.007                                                            
   RMAX   =    2.944    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   QCUT   =   -4.246; QGAM   =    8.493    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000      7  1.900                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 PAW_PBE Si 05Jan2001                   :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0056 (will be added to EATOM!!)


 POSCAR: Si8                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.35   4 2.35   6 2.35   8 2.35
   2  0.250  0.250  0.250-   1 2.35   3 2.35   5 2.35   7 2.35
   3  0.000  0.500  0.500-   2 2.35   4 2.35   6 2.35   8 2.35
   4  0.750  0.250  0.750-   1 2.35   3 2.35   5 2.35   7 2.35
   5  0.500  0.000  0.500-   2 2.35   4 2.35   6 2.35   8 2.35
   6  0.250  0.750  0.750-   1 2.35   3 2.35   5 2.35   7 2.35
   7  0.500  0.500  0.000-   2 2.35   4 2.35   6 2.35   8 2.35
   8  0.750  0.750  0.250-   1 2.35   3 2.35   5 2.35   7 2.35

  LATTYP: Found a simple cubic cell.
 ALAT       =     5.4309000000
  
  Lattice vectors:
  
 A1 = (   5.4309000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   5.4309000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.4309000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4309000000
  
  Lattice vectors:
  
 A1 = (   2.7154500000,   2.7154500000,   0.0000000000)
 A2 = (   2.7154500000,  -0.0000000000,  -2.7154500000)
 A3 = (   0.0000000000,   2.7154500000,  -2.7154500000)
 
   4 primitive cells build up your supercell.
 

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


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


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4309000000
  
  Lattice vectors:
  
 A1 = (   2.7154500000,   2.7154500000,   0.0000000000)
 A2 = (   2.7154500000,  -0.0000000000,  -2.7154500000)
 A3 = (   0.0000000000,   2.7154500000,  -2.7154500000)
 
   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



 KPOINTS: Fully automatic kpoint scheme           

Automatic generation of k-mesh.
 generate k-points for:    1    1    1
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000    -0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000    -0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000    -0.000000
    4    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000    -0.000000
    5    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000    -0.000000
    6    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000    -0.000000
    7     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.000000
    8     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000    -0.000000
    9     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000    -0.000000
   10    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000    -0.000000
   11    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000    -0.000000
   12    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000    -0.000000
   13     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000    -0.000000
   14     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000    -0.000000
   15     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000    -0.000000
   16    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000    -0.000000
   17    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000    -0.000000
   18    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000    -0.000000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000    -0.000000
   20     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000    -0.000000
   21     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000    -0.000000
   22    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000    -0.000000
   23    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000    -0.000000
   24    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000    -0.000000
   25    -1.000000     0.000000     1.000000     0.000000     0.000000     0.750000     0.750000    -0.750000
   26    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.750000     0.750000    -0.750000
   27    -1.000000   120.000000     0.577350     0.577350     0.577350     0.750000     0.750000    -0.750000
   28     1.000000    90.000000     0.000000     0.000000    -1.000000     0.750000     0.750000    -0.750000
   29     1.000000   180.000000     0.000000     0.707107     0.707107     0.750000     0.750000    -0.750000
   30     1.000000    90.000000     0.000000     1.000000     0.000000     0.750000     0.750000    -0.750000
   31    -1.000000   180.000000     0.000000     0.000000     1.000000     0.750000     0.750000    -0.750000
   32    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.750000     0.750000    -0.750000
   33    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.750000     0.750000    -0.750000
   34     1.000000    90.000000     0.000000     0.000000     1.000000     0.750000     0.750000    -0.750000
   35     1.000000    90.000000    -1.000000     0.000000     0.000000     0.750000     0.750000    -0.750000
   36     1.000000   180.000000     0.707107     0.000000     0.707107     0.750000     0.750000    -0.750000
   37    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.750000     0.750000    -0.750000
   38    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.750000     0.750000    -0.750000
   39    -1.000000   180.000000     1.000000     0.000000     0.000000     0.750000     0.750000    -0.750000
   40     1.000000    90.000000     0.000000    -1.000000     0.000000     0.750000     0.750000    -0.750000
   41     1.000000   180.000000     0.707107     0.707107     0.000000     0.750000     0.750000    -0.750000
   42     1.000000    90.000000     1.000000     0.000000     0.000000     0.750000     0.750000    -0.750000
   43    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.750000     0.750000    -0.750000
   44    -1.000000   180.000000     0.000000     1.000000     0.000000     0.750000     0.750000    -0.750000
   45    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.750000     0.750000    -0.750000
   46     1.000000   180.000000     0.000000    -0.707107     0.707107     0.750000     0.750000    -0.750000
   47     1.000000   180.000000     0.707107    -0.707107     0.000000     0.750000     0.750000    -0.750000
   48     1.000000   180.000000     0.707107     0.000000    -0.707107     0.750000     0.750000    -0.750000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 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 =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3085
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               8
 NGX,Y,Z   is equivalent  to a cutoff of   7.35,  7.35,  7.35 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  14.69, 14.69, 14.69 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    21 NGY =   21 NGZ =   21
 SYSTEM =  unknown system                          
 POSCAR =  Si8                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  245.3 eV  18.03 Ry    4.25 a.u.   6.94  6.94  6.94*2*pi/ulx,y,z
   ENINI  =  245.3     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   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 = -.1E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   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 =****** mass=  -0.674E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   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-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.02       135.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957017  1.808500 12.461327  0.915882
  Thomas-Fermi vector in A             =   2.085997

 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      245.34
  volume of cell :      160.18
      direct lattice vectors                 reciprocal lattice vectors
     5.430900000  0.000000000  0.000000000     0.184131544  0.000000000  0.000000000
     0.000000000  5.430900000  0.000000000     0.000000000  0.184131544  0.000000000
     0.000000000  0.000000000  5.430900000     0.000000000  0.000000000  0.184131544

  length of vectors
     5.430900000  5.430900000  5.430900000     0.184131544  0.184131544  0.184131544



 k-points in units of 2pi/SCALE and weight: Fully automatic kpoint scheme           
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: Fully automatic kpoint scheme           
   0.00000000  0.00000000  0.00000000       1.000

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

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.35772500  1.35772500  1.35772500
   0.00000000  2.71545000  2.71545000
   4.07317500  1.35772500  4.07317500
   2.71545000  0.00000000  2.71545000
   1.35772500  4.07317500  4.07317500
   2.71545000  2.71545000  0.00000000
   4.07317500  4.07317500  1.35772500



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1365

 maximum and minimum number of plane-waves per node :      1365     1365

 maximum number of plane-waves:      1365
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6

 WARNING: aliasing errors must be expected set NGX to  26 to avoid them
 WARNING: aliasing errors must be expected set NGY to  26 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  26 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    33374. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        262. kBytes
   fftplans  :       1025. kBytes
   grid      :       1926. kBytes
   one-center:         24. kBytes
   wavefun   :        137. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  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          685 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.326
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0007: real time    0.0007


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


    POTLOK:  cpu time    0.0224: real time    0.0231
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0260: real time    0.0267
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0505: real time    0.0519

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2700915E+02  (-0.7393598E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -44.03418131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.41512175
  PAW double counting   =       263.82083246     -123.07410713
  entropy T*S    EENTRO =         0.01162235
  eigenvalues    EBANDS =        80.86256025
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        27.00914951 eV

  energy without entropy =       26.99752716  energy(sigma->0) =       27.00527539


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




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


     EDDAV:  cpu time    0.0333: real time    0.0340
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0337: real time    0.0344

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.5812308E+02  (-0.5055040E+02)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -44.03418131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.41512175
  PAW double counting   =       263.82083246     -123.07410713
  entropy T*S    EENTRO =         0.02995798
  eigenvalues    EBANDS =        22.72114708
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -31.11392804 eV

  energy without entropy =      -31.14388601  energy(sigma->0) =      -31.12391403


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




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


     EDDAV:  cpu time    0.0320: real time    0.0321
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0323: real time    0.0324

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.3341459E+01  (-0.3130600E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -44.03418131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.41512175
  PAW double counting   =       263.82083246     -123.07410713
  entropy T*S    EENTRO =         0.03501200
  eigenvalues    EBANDS =        19.37463436
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.45538674 eV

  energy without entropy =      -34.49039874  energy(sigma->0) =      -34.46705740


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




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


     EDDAV:  cpu time    0.0255: real time    0.0255
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0257: real time    0.0258

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.5698314E-01  (-0.5674073E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -44.03418131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.41512175
  PAW double counting   =       263.82083246     -123.07410713
  entropy T*S    EENTRO =         0.03478797
  eigenvalues    EBANDS =        19.31787525
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.51236988 eV

  energy without entropy =      -34.54715784  energy(sigma->0) =      -34.52396587


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




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


     EDDAV:  cpu time    0.0356: real time    0.0357
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0108: real time    0.0108
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0471: real time    0.0472

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.2644091E-02  (-0.2642935E-02)
 number of electron      32.0000057 magnetization 
 augmentation part       -1.7924549 magnetization 

 Broyden mixing:
  rms(total) = 0.80952E+00    rms(broyden)= 0.80944E+00
  rms(prec ) = 0.15598E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -44.03418131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.41512175
  PAW double counting   =       263.82083246     -123.07410713
  entropy T*S    EENTRO =         0.03478752
  eigenvalues    EBANDS =        19.31523161
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -34.51501397 eV

  energy without entropy =      -34.54980149  energy(sigma->0) =      -34.52660981


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




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


    POTLOK:  cpu time    0.0138: real time    0.0139
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.0249: real time    0.0249
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0067: real time    0.0067
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0481: real time    0.0482

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.1094399E+01  (-0.5501896E-01)
 number of electron      32.0000056 magnetization 
 augmentation part       -1.7577054 magnetization 

 Broyden mixing:
  rms(total) = 0.48236E+00    rms(broyden)= 0.48236E+00
  rms(prec ) = 0.93024E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4475
  2.4475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -53.21369799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -73.08676066
  PAW double counting   =       284.00938118     -143.83850150
  entropy T*S    EENTRO =         0.03506233
  eigenvalues    EBANDS =        28.83635702
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.42061498 eV

  energy without entropy =      -33.45567731  energy(sigma->0) =      -33.43230242


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




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


    POTLOK:  cpu time    0.0139: real time    0.0139
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0248: real time    0.0249
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0067: real time    0.0067
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0482: real time    0.0483

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.4747791E+00  (-0.1189807E+00)
 number of electron      32.0000054 magnetization 
 augmentation part       -1.7096734 magnetization 

 Broyden mixing:
  rms(total) = 0.47196E-01    rms(broyden)= 0.47191E-01
  rms(prec ) = 0.81577E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5283
  2.3377  2.7190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -69.25092124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.73820426
  PAW double counting   =       311.49367566     -172.07424007
  entropy T*S    EENTRO =         0.11369810
  eigenvalues    EBANDS =        43.67261128
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.94583589 eV

  energy without entropy =      -33.05953400  energy(sigma->0) =      -32.98373526


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




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


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0248: real time    0.0249
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0067: real time    0.0067
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0482: real time    0.0484

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7218271E-01  (-0.6164138E-02)
 number of electron      32.0000054 magnetization 
 augmentation part       -1.7123471 magnetization 

 Broyden mixing:
  rms(total) = 0.12047E-01    rms(broyden)= 0.12045E-01
  rms(prec ) = 0.19255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1474
  1.3050  2.5687  2.5687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -69.91554793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.59465624
  PAW double counting   =       306.63966959     -167.05964174
  entropy T*S    EENTRO =         0.07888316
  eigenvalues    EBANDS =        43.99572993
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.01801860 eV

  energy without entropy =      -33.09690176  energy(sigma->0) =      -33.04431298


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




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


    POTLOK:  cpu time    0.0140: real time    0.0140
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0249: real time    0.0249
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0068: real time    0.0068
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0485: real time    0.0486

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.9709198E-03  (-0.9752679E-04)
 number of electron      32.0000054 magnetization 
 augmentation part       -1.7138419 magnetization 

 Broyden mixing:
  rms(total) = 0.33876E-02    rms(broyden)= 0.33868E-02
  rms(prec ) = 0.63740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2037
  1.0287  2.0479  2.8692  2.8692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -69.76324164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.61593916
  PAW double counting   =       305.80865962     -166.20775299
  entropy T*S    EENTRO =         0.07062165
  eigenvalues    EBANDS =        43.85111836
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.01898952 eV

  energy without entropy =      -33.08961117  energy(sigma->0) =      -33.04253007


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




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


    POTLOK:  cpu time    0.0138: real time    0.0138
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0067: real time    0.0067
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0419: real time    0.0420

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1525696E-03  (-0.1106670E-04)
 number of electron      32.0000054 magnetization 
 augmentation part       -1.7138260 magnetization 

 Broyden mixing:
  rms(total) = 0.10421E-02    rms(broyden)= 0.10417E-02
  rms(prec ) = 0.22352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9825
  2.9417  2.7199  2.2327  1.0879  0.9300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -69.79826555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.61371805
  PAW double counting   =       305.86418635     -166.26898445
  entropy T*S    EENTRO =         0.06894559
  eigenvalues    EBANDS =        43.89114939
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.01914209 eV

  energy without entropy =      -33.08808768  energy(sigma->0) =      -33.04212395


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




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


    POTLOK:  cpu time    0.0139: real time    0.0139
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.0157: real time    0.0157
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0318: real time    0.0319

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4949949E-05  (-0.3539550E-05)
 number of electron      32.0000054 magnetization 
 augmentation part       -1.7138260 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.44987921
  Ewald energy   TEWEN  =      -914.10262382
  -Hartree energ DENC   =       -69.85712894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.60568900
  PAW double counting   =       306.01035464     -166.41962770
  entropy T*S    EENTRO =         0.06946253
  eigenvalues    EBANDS =        43.94593679
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -33.01914704 eV

  energy without entropy =      -33.08860957  energy(sigma->0) =      -33.04230122


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.7055       2 -82.7055       3 -82.7055       4 -82.7055       5 -82.7055
       6 -82.7055       7 -82.7055       8 -82.7055



 E-fermi :   6.3492     XC(G=0):  -9.1798     alpha+bet :-11.9786


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8550      2.00000
      2      -1.6870      2.00000
      3      -1.6870      2.00000
      4      -1.6870      2.00000
      5      -1.6870      2.00000
      6      -1.6870      2.00000
      7      -1.6870      2.00000
      8       3.2417      2.00000
      9       3.2417      2.00000
     10       3.2417      2.00000
     11       3.2417      2.00000
     12       3.2417      2.00000
     13       3.2417      2.00000
     14       6.1721      2.01766
     15       6.1721      2.01766
     16       6.1721      2.01766
     17       6.7836     -0.00883
     18       6.7836     -0.00883
     19       6.7836     -0.00883
     20       6.7836     -0.00883
     21       6.7836     -0.00883
     22       6.7836     -0.00883
     23       8.6095     -0.00000
     24       8.6095     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.365  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.002   0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   4.175  -0.000  -0.000  -0.005   0.000   0.000
  0.000  -0.000  -0.000   4.175  -0.000   0.000  -0.005   0.000
 -0.000   0.000  -0.000  -0.000   4.175   0.000   0.000  -0.005
  0.000  -0.000  -0.005   0.000   0.000   0.005  -0.000  -0.000
 -0.000   0.000   0.000  -0.005   0.000  -0.000   0.005  -0.000
  0.000  -0.000   0.000   0.000  -0.005  -0.000  -0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  1.317  -1.015   0.000   0.000   0.000   0.000   0.000   0.000
 -1.015   0.895   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.149   0.000   0.000  -0.698   0.000   0.000
  0.000   0.000   0.000   1.149   0.000   0.000  -0.698   0.000
  0.000   0.000   0.000   0.000   1.149   0.000   0.000  -0.698
  0.000   0.000  -0.698   0.000   0.000   0.511   0.000   0.000
  0.000   0.000   0.000  -0.698   0.000   0.000   0.511   0.000
  0.000   0.000   0.000   0.000  -0.698   0.000   0.000   0.511


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


    CHARGE:  cpu time    0.0066: real time    0.0066
    FORLOC:  cpu time    0.0012: real time    0.0012
    FORNL :  cpu time    0.0072: real time    0.0072
    STRESS:  cpu time    0.0241: real time    0.0242
    FORCOR:  cpu time    0.0146: real time    0.0147
    FORHAR:  cpu time    0.0043: real time    0.0043
    MIXING:  cpu time    0.0006: real time    0.0006
    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    13.44988    13.44988    13.44988
  Ewald    -304.70139  -304.70139  -304.70139     0.00000     0.00000     0.00000
  Hartree    23.28145    23.28145    23.28145    -0.00000    -0.00000    -0.00000
  E(xc)    -103.35281  -103.35281  -103.35281    -0.00000     0.00000     0.00000
  Local    -123.45600  -123.45600  -123.45600    -0.00000     0.00000    -0.00000
  n-local   306.25054   306.25052   306.25046    -0.00002    -0.00003     0.00000
  augment   -43.48970   -43.48970   -43.48970     0.00000     0.00000     0.00000
  Kinetic   242.88502   242.88504   242.88505    -0.00000     0.00001     0.00001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.86698    10.86698    10.86698    -0.00000    -0.00000     0.00000
  in kB     108.69358   108.69358   108.69358    -0.00000    -0.00000     0.00000
  external pressure =      108.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      245.34
  volume of cell :      160.18
      direct lattice vectors                 reciprocal lattice vectors
     5.430900000  0.000000000  0.000000000     0.184131544  0.000000000  0.000000000
     0.000000000  5.430900000  0.000000000     0.000000000  0.184131544  0.000000000
     0.000000000  0.000000000  5.430900000     0.000000000  0.000000000  0.184131544

  length of vectors
     5.430900000  5.430900000  5.430900000     0.184131544  0.184131544  0.184131544


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E-13 0.430E-14 0.463E-14   -.355E-13 -.107E-13 -.355E-14   0.805E-20 -.424E-20 0.254E-20   0.185E-14 0.755E-15 -.151E-14
   -.164E-13 0.112E-12 0.147E-13   -.147E-13 -.373E-14 0.355E-14   -.224E-19 -.476E-20 -.136E-19   -.885E-15 -.884E-15 -.745E-15
   0.307E-13 -.111E-13 -.103E-13   -.178E-13 -.107E-13 -.711E-14   0.106E-19 0.212E-21 0.152E-19   0.210E-14 0.777E-15 -.991E-15
   -.301E-13 -.109E-12 -.228E-12   -.210E-16 0.822E-15 -.821E-16   -.466E-20 0.371E-20 -.136E-19   -.118E-14 -.112E-14 -.591E-15
   -.523E-14 0.545E-14 -.407E-12   0.000E+00 0.355E-14 0.711E-14   0.174E-19 0.212E-21 0.119E-19   -.898E-15 0.136E-15 -.673E-15
   -.235E-13 0.113E-12 -.182E-13   0.169E-13 0.107E-13 -.822E-16   -.224E-19 -.307E-20 -.678E-20   -.629E-15 -.777E-15 -.138E-14
   0.105E-13 -.164E-12 -.178E-12   0.178E-13 0.000E+00 -.355E-14   0.224E-19 -.169E-20 0.932E-20   -.644E-15 0.369E-15 -.142E-14
   -.249E-13 -.343E-12 -.197E-13   0.355E-13 0.142E-13 0.357E-14   0.114E-19 0.529E-21 0.000E+00   -.117E-14 -.926E-15 -.465E-15
 -----------------------------------------------------------------------------------------------
   -.347E-13 -.393E-12 -.842E-12   0.209E-14 0.418E-14 -.146E-15   0.203E-19 -.911E-20 0.508E-20   -.145E-14 -.167E-14 -.778E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.35773      1.35773      1.35773        -0.000000      0.000000     -0.000000
      0.00000      2.71545      2.71545         0.000000     -0.000000      0.000000
      4.07317      1.35773      4.07317        -0.000000      0.000000     -0.000000
      2.71545      0.00000      2.71545         0.000000      0.000000      0.000000
      1.35773      4.07317      4.07317         0.000000      0.000000     -0.000000
      2.71545      2.71545      0.00000         0.000000     -0.000000      0.000000
      4.07317      4.07317      1.35773        -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  =       -33.01914704 eV

  energy  without entropy=      -33.08860957  energy(sigma->0) =      -33.04230122



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


    POTLOK:  cpu time    0.0160: real time    0.0160


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


 writing wavefunctions
     LOOP+:  cpu time    0.6293: real time    0.6326
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    33374. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        262. kBytes
   fftplans  :       1025. kBytes
   grid      :       1926. kBytes
   one-center:         24. kBytes
   wavefun   :        137. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.030
                            User time (sec):        1.003
                          System time (sec):        0.027
                         Elapsed time (sec):        1.037
  
                   Maximum memory used (kb):       32168.
                   Average memory used (kb):           0.
  
                          Minor page faults:         3753
                          Major page faults:            0
                 Voluntary context switches:           82
