 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Sep 11 2017 17:27:03) complex

 executed on      GRP7IFC17NORMAL date 2022.08.24  18:31:00
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE Hf 20Jan2003
 POTCAR:    PAW_PBE O 08Apr2002

 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Hf 20Jan2003
   SHA256 =  0bb2207f9a10894133f750b65504b92b8afef976ae770762e0497daaaad8168a Hf
   COPYR  = (c) Copyright 20Jan2003 Georg Kresse
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Hf: 6s5d
   LEXCH  = PE
   EATOM  =    75.9011 eV,    5.5786 Ry

   TITEL  = PAW_PBE Hf 20Jan2003
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    2.500    partial core radius
   POMASS =  178.490; ZVAL   =    4.000    mass and valenz
   RCORE  =    3.000    outmost cutoff radius
   RWIGS  =    3.050; RWIGS  =    1.614    wigner-seitz radius (au A)
   ENMAX  =  220.334; ENMIN  =  165.250 eV
   RCLOC  =    2.212    cutoff for local pot
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  335.116
   DEXC   =    0.000
   RMAX   =    3.077    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    3.047    radius for radial grids
   RDEPT  =    2.344    core radius for aug-charge

   Atomic configuration
   16 entries
     n  l   j            E        occ.
     1  0  0.50    -65259.4397   2.0000
     2  0  0.50    -11157.9882   2.0000
     2  1  1.50     -9795.2113   6.0000
     3  0  0.50     -2541.4058   2.0000
     3  1  1.50     -2134.4770   6.0000
     3  2  2.50     -1653.5418  10.0000
     4  0  0.50      -510.9575   2.0000
     4  1  1.50      -377.5023   6.0000
     4  2  2.50      -205.2085  10.0000
     4  3  3.50       -15.4905  14.0000
     5  0  0.50       -65.6020   2.0000
     5  1  1.50       -34.2798   6.0000
     5  2  2.50        -1.9877   3.0000
     6  0  0.50        -4.7357   1.0000
     6  1  1.50        -1.3606   0.0000
     5  3  2.50        -1.3606   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     2     -1.9876627     23  2.500
     2      0.0744703     23  2.500
     0     -4.7356889     23  2.600
     0      3.2364747     23  2.600
     1     -1.3605826     23  3.000
     1     27.2116520     23  3.000
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18

 POTCAR:    PAW_PBE O 08Apr2002
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =O: s2p4
   LEXCH  = PE
   EATOM  =   432.3788 eV,   31.7789 Ry

   TITEL  = PAW_PBE O 08Apr2002
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.200    partial core radius
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz
   RCORE  =    1.520    outmost cutoff radius
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392
   DEXC   =    0.000
   RMAX   =    1.553    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    1.550    radius for radial grids
   RDEPT  =    1.329    core radius for aug-charge

   Atomic configuration
    4 entries
     n  l   j            E        occ.
     1  0  0.50      -514.6923   2.0000
     2  0  0.50       -23.9615   2.0000
     2  1  0.50        -9.0305   4.0000
     3  2  1.50        -9.5241   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     0    -23.9615318     23  1.200
     0     -9.5240782     23  1.200
     1     -9.0304911     23  1.520
     1      8.1634956     23  1.520
     2     -9.5240782      7  1.500
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 Hf 20Jan2003                  :
 energy of atom  1       EATOM=  -75.9011
 kinetic energy error for atom=    0.0007 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)


 POSCAR: Primitive Cell
  positions in direct lattice
  No initial velocities read in

 METAGGA = SCAN     LMAXTAU =  0    LMIXTAU =  F

 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  0.543  0.776  0.292-   7 1.98   8 1.99  10 2.08   6 2.08   5 2.10  12 2.18  11 2.18   4 3.22
                             3 3.31   3 3.31   2 3.34   2 3.34   4 3.36   4 3.46   2 3.79   2 3.79
   2  0.043  0.224  0.208-   8 1.98   7 1.99   9 2.08   5 2.08   6 2.10  11 2.18  12 2.18   3 3.22
                             4 3.31   4 3.31   1 3.34   1 3.34   3 3.36   3 3.46   1 3.79   1 3.79
   3  0.957  0.776  0.792-  10 1.98   9 1.99   7 2.08  12 2.08  11 2.10   6 2.18   5 2.18   2 3.22
                             1 3.31   1 3.31   4 3.34   4 3.34   2 3.36   2 3.46   4 3.79   4 3.79
   4  0.457  0.224  0.708-   9 1.98  10 1.99   8 2.08  11 2.08  12 2.10   5 2.18   6 2.18   1 3.22
                             2 3.31   2 3.31   3 3.34   3 3.34   1 3.36   1 3.46   3 3.79   3 3.79
   5  0.757  0.052  0.478-   2 2.08   1 2.10   4 2.18   3 2.18
   6  0.257  0.948  0.022-   1 2.08   2 2.10   3 2.18   4 2.18
   7  0.832  0.569  0.154-   1 1.98   2 1.99   3 2.08
   8  0.332  0.431  0.346-   2 1.98   1 1.99   4 2.08
   9  0.168  0.431  0.846-   4 1.98   3 1.99   2 2.08
  10  0.668  0.569  0.654-   3 1.98   4 1.99   1 2.08
  11  0.743  0.052  0.978-   4 2.08   3 2.10   2 2.18   1 2.18
  12  0.243  0.948  0.522-   3 2.08   4 2.10   1 2.18   2 2.18

  LATTYP: Found a simple monoclinic cell.
 ALAT       =     7.7179000670
 B/A-ratio  =     0.6517496159
 C/A-ratio  =     1.5432771295
 COS(beta)  =    -0.9616437168

  Lattice vectors:

 A1 = (   0.0000000000,  -5.8098730802,  -5.0804877952)
 A2 = (  -5.0301384039,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  10.7730216579,   5.0804092757)


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


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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


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


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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.


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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry S_2 .
 The point group associated with its full space group is C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations



 KPOINTS: Auto k-point

Automatic generation of k-mesh.
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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000     1.000000     0.500000
    4    -1.000000   180.000000     1.000000     0.000000     0.000000    -0.500000     1.000000     0.500000

 Subroutine IBZKPT returns following result:
 ===========================================

 Found     10 irreducible k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333 -0.000000      2.000000
  0.333333  0.333333 -0.000000      4.000000
  0.000000 -0.000000  0.333333      2.000000
  0.333333 -0.000000  0.333333      4.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.333333  0.333333      4.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333 -0.333333  0.333333      4.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.066267  0.000000  0.000000      2.000000
  0.000000  0.067161 -0.011193      2.000000
  0.066267  0.067161 -0.011193      4.000000
  0.000000  0.000001  0.065609      2.000000
  0.066267  0.000001  0.065609      4.000000
  0.000000  0.067163  0.054416      2.000000
  0.066267  0.067163  0.054416      4.000000
  0.000000 -0.067160  0.076802      2.000000
  0.066267 -0.067160  0.076802      4.000000



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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=     40
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  57600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  30689
   dimension x,y,z NGX =    40 NGY =   36 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   72 NGZF=   80
   support grid    NGXF=    80 NGYF=   72 NGZF=   80
   ions per type =               4   8
   NGX,Y,Z   is equivalent  to a cutoff of  13.22, 12.06, 12.91 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.44, 24.12, 25.82 a.u.

 SYSTEM =  HfO2_p21c
 POSCAR =  Primitive Cell

 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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   9.17  9.05  9.39*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   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   0.00000
 Ionic relaxation
   EDIFFG = -.2E-02   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  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      1    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=  -0.578E-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 = 178.49 16.00
  Ionic Valenz
   ZVAL   =   4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights
   VCA    =   1.00  1.00
   NELECT =      64.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  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 =  0.62E-08  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.57        71.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.303321  2.462919 23.111470  1.698645
  Thomas-Fermi vector in A             =   2.434331

 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
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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
  (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

 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



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


 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  :      500.00
  volume of cell :      126.84
      direct lattice vectors                 reciprocal lattice vectors
     5.030138404  0.000000000  0.000000000     0.198801687  0.000000000  0.000000000
     0.000000000  4.963148578 -0.000078519     0.000000000  0.201484471 -0.033579296
     0.000000000  0.846724502  5.080566315     0.000000000  0.000003114  0.196827932

  length of vectors
     5.030138404  4.963148578  5.150640393     0.198801687  0.204263460  0.196827932



 k-points in units of 2pi/SCALE and weight: Auto k-point
   0.00000000  0.00000000  0.00000000       0.037
   0.06626723  0.00000000  0.00000000       0.074
   0.00000000  0.06716149 -0.01119310       0.074
   0.06626723  0.06716149 -0.01119310       0.148
   0.00000000  0.00000104  0.06560931       0.074
   0.06626723  0.00000104  0.06560931       0.148
   0.00000000  0.06716253  0.05441621       0.074
   0.06626723  0.06716253  0.05441621       0.148
   0.00000000 -0.06716045  0.07680241       0.074
   0.06626723 -0.06716045  0.07680241       0.148

 k-points in reciprocal lattice and weights: Auto k-point
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.074
   0.00000000  0.33333333 -0.00000000       0.074
   0.33333333  0.33333333 -0.00000000       0.148
   0.00000000 -0.00000000  0.33333333       0.074
   0.33333333 -0.00000000  0.33333333       0.148
   0.00000000  0.33333333  0.33333333       0.074
   0.33333333  0.33333333  0.33333333       0.148
   0.00000000 -0.33333333  0.33333333       0.074
   0.33333333 -0.33333333  0.33333333       0.148

 position of ions in fractional coordinates (direct lattice)
   0.54288322  0.77577220  0.29175508
   0.04288322  0.22422780  0.20824492
   0.95711678  0.77577220  0.79175508
   0.45711678  0.22422780  0.70824492
   0.75741482  0.05184460  0.47813308
   0.25741482  0.94815540  0.02186692
   0.83182355  0.56876319  0.15428653
   0.33182355  0.43123681  0.34571347
   0.16817645  0.43123681  0.84571347
   0.66817645  0.56876319  0.65428653
   0.74258518  0.05184460  0.97813308
   0.24258518  0.94815540  0.52186692

 position of ions in cartesian coordinates  (Angst):
   2.73077773  4.09730885  1.48222010
   0.21570852  1.28920198  1.05798454
   4.81442988  4.52067110  4.02250325
   2.29936068  1.71256424  3.59826770
   3.80990139  0.66215946  2.42918275
   1.29483219  4.72435137  0.11102189
   4.18418758  2.95349440  0.78381831
   1.66911838  2.43301643  1.75638632
   0.84595083  2.85637868  4.29666948
   3.36102003  3.37685665  3.32410147
   3.73530621  1.08552171  4.96946591
   1.22023701  5.14771362  2.65130504



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3191
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    3218
 k-point  3 :   0.0000 0.3333-0.0000  plane waves:    3232
 k-point  4 :   0.3333 0.3333-0.0000  plane waves:    3229
 k-point  5 :   0.0000-0.0000 0.3333  plane waves:    3210
 k-point  6 :   0.3333-0.0000 0.3333  plane waves:    3214
 k-point  7 :   0.0000 0.3333 0.3333  plane waves:    3222
 k-point  8 :   0.3333 0.3333 0.3333  plane waves:    3219
 k-point  9 :   0.0000-0.3333 0.3333  plane waves:    3216
 k-point 10 :   0.3333-0.3333 0.3333  plane waves:    3226

 maximum and minimum number of plane-waves per node :       425      386

 maximum number of plane-waves:      3232
 maximum index in each direction:
   IXMAX=    9   IYMAX=    9   IZMAX=    9
   IXMIN=   -9   IYMIN=   -9   IZMIN=   -9


 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    36296. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1259. kBytes
   fftplans  :       1209. kBytes
   grid      :       2402. kBytes
   one-center:         31. kBytes
   wavefun   :       1395. kBytes

     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 19
  (NGX  = 80   NGY  = 72   NGZ  = 80)
  gives a total of   6859 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      64.0000000 magnetization
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1800 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.353
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.0438: real time    0.0914
    SETDIJ:  cpu time    0.0026: real time    0.0026
     EDDAV:  cpu time    0.2473: real time    0.2483
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.2941: real time    0.3426

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1369543E+03  (-0.3459036E+04)
 number of electron      64.0000000 magnetization
 augmentation part       64.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =      -898.56887367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.35632370
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00418023
  eigenvalues    EBANDS =       126.77891761
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       136.95434468 eV

  energy without entropy =      136.95852491  energy(sigma->0) =      136.95643480


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




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


     EDDAV:  cpu time    0.2911: real time    0.2945
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2913: real time    0.2947

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.4918140E+03  (-0.4768947E+03)
 number of electron      64.0000000 magnetization
 augmentation part       64.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =      -898.56887367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.35632370
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -365.03924579
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -354.85963848 eV

  energy without entropy =     -354.85963848  energy(sigma->0) =     -354.85963848


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




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


     EDDAV:  cpu time    0.2744: real time    0.2753
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2746: real time    0.2755

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2606257E+02  (-0.2592087E+02)
 number of electron      64.0000000 magnetization
 augmentation part       64.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =      -898.56887367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.35632370
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -391.10181650
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -380.92220920 eV

  energy without entropy =     -380.92220920  energy(sigma->0) =     -380.92220920


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




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


     EDDAV:  cpu time    0.2739: real time    0.2748
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2741: real time    0.2750

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3726745E+00  (-0.3714131E+00)
 number of electron      64.0000000 magnetization
 augmentation part       64.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =      -898.56887367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.35632370
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -391.47449096
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -381.29488366 eV

  energy without entropy =     -381.29488366  energy(sigma->0) =     -381.29488366


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




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


     EDDAV:  cpu time    0.2716: real time    0.2765
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1095: real time    0.1098
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.3825: real time    0.3877

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.8167890E-02  (-0.8164661E-02)
 number of electron      63.9999995 magnetization
 augmentation part        6.7471128 magnetization

 Broyden mixing:
  rms(total) = 0.58632E+01    rms(broyden)= 0.58631E+01
  rms(prec ) = 0.73523E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =      -898.56887367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.35632370
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -391.48265886
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -381.30305155 eV

  energy without entropy =     -381.30305155  energy(sigma->0) =     -381.30305155


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




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


    POTLOK:  cpu time    0.0405: real time    0.0408
    SETDIJ:  cpu time    0.0190: real time    0.0190
     EDDAV:  cpu time    0.2643: real time    0.2650
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1058: real time    0.1061
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4309: real time    0.4322

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3494235E+02  (-0.6941192E+01)
 number of electron      63.9999996 magnetization
 augmentation part        5.9086957 magnetization

 Broyden mixing:
  rms(total) = 0.29706E+01    rms(broyden)= 0.29704E+01
  rms(prec ) = 0.31169E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6267
  1.6267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1060.58774651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.19760589
  PAW double counting   =      4699.19513662    -4725.07809742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -215.86085671
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -346.36070584 eV

  energy without entropy =     -346.36070584  energy(sigma->0) =     -346.36070584


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




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


    POTLOK:  cpu time    0.0400: real time    0.0404
    SETDIJ:  cpu time    0.0194: real time    0.0194
     EDDAV:  cpu time    0.2994: real time    0.3003
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1061: real time    0.1063
    MIXING:  cpu time    0.0009: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    0.4660: real time    0.4766

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1121869E+01  (-0.3614807E+00)
 number of electron      63.9999996 magnetization
 augmentation part        5.7927870 magnetization

 Broyden mixing:
  rms(total) = 0.12901E+01    rms(broyden)= 0.12900E+01
  rms(prec ) = 0.13665E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7420
  1.1504  2.3336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1083.62197607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.49415570
  PAW double counting   =      6307.40934104    -6334.20939790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.32795042
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.48257533 eV

  energy without entropy =     -347.48257533  energy(sigma->0) =     -347.48257533


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




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


    POTLOK:  cpu time    0.0400: real time    0.0649
    SETDIJ:  cpu time    0.0195: real time    0.0196
     EDDAV:  cpu time    0.2741: real time    0.2748
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1056: real time    0.1058
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.4404: real time    0.4663

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.3594074E-01  (-0.9189978E-01)
 number of electron      63.9999996 magnetization
 augmentation part        5.9098158 magnetization

 Broyden mixing:
  rms(total) = 0.13711E+00    rms(broyden)= 0.13706E+00
  rms(prec ) = 0.24883E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4824
  2.4035  1.0218  1.0218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1074.87188722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.24278197
  PAW double counting   =      7916.23155313    -7943.86535727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -200.95697750
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.44663459 eV

  energy without entropy =     -347.44663459  energy(sigma->0) =     -347.44663459


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




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


    POTLOK:  cpu time    0.0399: real time    0.0403
    SETDIJ:  cpu time    0.0194: real time    0.0195
     EDDAV:  cpu time    0.2735: real time    0.2743
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1054: real time    0.1057
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4395: real time    0.4411

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.3601867E-01  (-0.1664841E-01)
 number of electron      63.9999996 magnetization
 augmentation part        5.8664843 magnetization

 Broyden mixing:
  rms(total) = 0.36179E-01    rms(broyden)= 0.36154E-01
  rms(prec ) = 0.56407E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6355
  2.2532  2.2532  1.0178  1.0178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1081.98658933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.41668234
  PAW double counting   =      7994.36079688    -8022.12797242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.84678569
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.41061592 eV

  energy without entropy =     -347.41061592  energy(sigma->0) =     -347.41061592


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




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


    POTLOK:  cpu time    0.0401: real time    0.0404
    SETDIJ:  cpu time    0.0194: real time    0.0194
     EDDAV:  cpu time    0.2741: real time    0.2747
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1058: real time    0.1060
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.4405: real time    0.4418

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1837532E-02  (-0.3030829E-02)
 number of electron      63.9999996 magnetization
 augmentation part        5.8646137 magnetization

 Broyden mixing:
  rms(total) = 0.26265E-01    rms(broyden)= 0.26254E-01
  rms(prec ) = 0.47294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4971
  2.4301  2.2495  1.1349  0.8355  0.8355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1082.42582726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.36183161
  PAW double counting   =      8004.82121468    -8032.67231239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.27061240
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.41245346 eV

  energy without entropy =     -347.41245346  energy(sigma->0) =     -347.41245346


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




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


    POTLOK:  cpu time    0.0400: real time    0.0404
    SETDIJ:  cpu time    0.0193: real time    0.0194
     EDDAV:  cpu time    0.2733: real time    0.2739
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1059: real time    0.1063
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4399: real time    0.4414

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2947415E-03  (-0.8166800E-03)
 number of electron      63.9999996 magnetization
 augmentation part        5.8552380 magnetization

 Broyden mixing:
  rms(total) = 0.28709E-01    rms(broyden)= 0.28705E-01
  rms(prec ) = 0.47787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5076
  2.5435  2.5435  0.9760  0.9760  1.0031  1.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1083.84937969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.46306153
  PAW double counting   =      8019.39373114    -8047.28156626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.91184722
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.41274820 eV

  energy without entropy =     -347.41274820  energy(sigma->0) =     -347.41274820


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0403
    SETDIJ:  cpu time    0.0194: real time    0.0194
     EDDAV:  cpu time    0.2734: real time    0.2740
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1059: real time    0.1062
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4400: real time    0.4413

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1250976E-02  (-0.7304998E-03)
 number of electron      63.9999996 magnetization
 augmentation part        5.8628316 magnetization

 Broyden mixing:
  rms(total) = 0.35623E-02    rms(broyden)= 0.35419E-02
  rms(prec ) = 0.52636E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4867
  2.9309  2.4086  1.1612  0.9542  0.9542  0.9990  0.9990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1082.85710812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.35872926
  PAW double counting   =      8014.72198130    -8042.61658922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -193.79176275
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.41149722 eV

  energy without entropy =     -347.41149722  energy(sigma->0) =     -347.41149722


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0404
    SETDIJ:  cpu time    0.0194: real time    0.0195
     EDDAV:  cpu time    0.2736: real time    0.2743
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1061: real time    0.1063
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4406: real time    0.4419

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.1216791E-04  (-0.3790577E-04)
 number of electron      63.9999996 magnetization
 augmentation part        5.8618349 magnetization

 Broyden mixing:
  rms(total) = 0.31149E-02    rms(broyden)= 0.31147E-02
  rms(prec ) = 0.55417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4927
  2.7641  2.4721  1.5806  1.0496  1.0496  1.0545  1.0545  0.9166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1082.92112837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.41052929
  PAW double counting   =      8019.35256048    -8047.25619907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -193.77049969
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.41148505 eV

  energy without entropy =     -347.41148505  energy(sigma->0) =     -347.41148505


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0404
    SETDIJ:  cpu time    0.0194: real time    0.0194
     EDDAV:  cpu time    0.2699: real time    0.2741
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1061: real time    0.1063
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4369: real time    0.4417

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.3438515E-04  (-0.1194572E-04)
 number of electron      63.9999996 magnetization
 augmentation part        5.8627718 magnetization

 Broyden mixing:
  rms(total) = 0.79779E-03    rms(broyden)= 0.79648E-03
  rms(prec ) = 0.10921E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5481
  3.0497  2.4734  2.4734  1.0246  1.0246  1.0021  1.0021  0.9417  0.9417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1082.75057100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.39144819
  PAW double counting   =      8018.41337743    -8046.31400289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -193.92495470
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.41145067 eV

  energy without entropy =     -347.41145067  energy(sigma->0) =     -347.41145067


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0403
    SETDIJ:  cpu time    0.0194: real time    0.0194
     EDDAV:  cpu time    0.2298: real time    0.2303
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1059: real time    0.1061
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.3964: real time    0.3976

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1543149E-05  (-0.2380497E-06)
 number of electron      63.9999996 magnetization
 augmentation part        5.8627377 magnetization

 Broyden mixing:
  rms(total) = 0.47626E-03    rms(broyden)= 0.47622E-03
  rms(prec ) = 0.81189E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5013
  2.8210  2.4659  2.4659  1.0448  1.0448  1.1205  1.1205  1.0046  1.0046  0.9210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1082.75105878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.39780432
  PAW double counting   =      8019.53251604    -8047.43333761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -193.93062538
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.41144913 eV

  energy without entropy =     -347.41144913  energy(sigma->0) =     -347.41144913


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0406
    SETDIJ:  cpu time    0.0192: real time    0.0192
     EDDAV:  cpu time    0.2461: real time    0.2469
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1058: real time    0.1060
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4128: real time    0.4142

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1311465E-05  (-0.2731320E-06)
 number of electron      63.9999996 magnetization
 augmentation part        5.8627743 magnetization

 Broyden mixing:
  rms(total) = 0.14159E-03    rms(broyden)= 0.14133E-03
  rms(prec ) = 0.18328E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4017
  2.8209  2.4712  2.4712  1.0478  1.0478  1.1571  1.1571  1.0223  0.9666  0.9418
  0.3151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1082.74493155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.39672481
  PAW double counting   =      8019.30639589    -8047.20638624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -193.93650302
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.41144781 eV

  energy without entropy =     -347.41144781  energy(sigma->0) =     -347.41144781


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0406
    SETDIJ:  cpu time    0.0191: real time    0.0191
     EDDAV:  cpu time    0.2193: real time    0.2199
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2788: real time    0.2798

 eigenvalue-minimisations  :   616
 total energy-change (2. order) : 0.2211145E-06  (-0.4830052E-07)
 number of electron      63.9999996 magnetization
 augmentation part        5.8627743 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       260.06748513
  Ewald energy   TEWEN  =     -3165.74712649
  -Hartree energ DENC   =     -1082.74333455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       100.39682325
  PAW double counting   =      8019.24773912    -8047.14749861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -193.93842911
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.41144759 eV

  energy without entropy =     -347.41144759  energy(sigma->0) =     -347.41144759


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




 average (electrostatic) potential at core
  the test charge radii are     1.2481  0.7215
  (the norm of the test charge is              1.0000)
       1 -39.0853       2 -39.0853       3 -39.0853       4 -39.0853       5 -73.7425
       6 -73.7425       7 -73.4596       8 -73.4596       9 -73.4596      10 -73.4596
      11 -73.7425      12 -73.7425



 E-fermi :   3.7930     XC(G=0): -12.3629     alpha+bet :-13.3789


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1     -16.0232      2.00000
      2     -14.5720      2.00000
      3     -14.4272      2.00000
      4     -14.3452      2.00000
      5     -13.9571      2.00000
      6     -13.8293      2.00000
      7     -13.7936      2.00000
      8     -13.6860      2.00000
      9      -2.4165      2.00000
     10      -2.3636      2.00000
     11      -1.6707      2.00000
     12      -1.6040      2.00000
     13      -1.4460      2.00000
     14      -1.0922      2.00000
     15      -0.1866      2.00000
     16       0.0570      2.00000
     17       0.3584      2.00000
     18       0.4868      2.00000
     19       0.5532      2.00000
     20       0.6918      2.00000
     21       1.3618      2.00000
     22       1.4408      2.00000
     23       1.5055      2.00000
     24       1.5351      2.00000
     25       1.7758      2.00000
     26       2.3223      2.00000
     27       2.3489      2.00000
     28       2.5061      2.00000
     29       2.9165      2.00000
     30       3.0174      2.00000
     31       3.3903      2.00000
     32       3.4988      2.00000
     33       8.8794      0.00000
     34       9.5926      0.00000
     35       9.6355      0.00000
     36      10.1046      0.00000
     37      10.3055      0.00000
     38      10.5292      0.00000
     39      10.9821      0.00000
     40      10.9882      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation
      1     -15.5914      2.00000
      2     -14.7072      2.00000
      3     -14.3485      2.00000
      4     -14.3151      2.00000
      5     -14.1823      2.00000
      6     -13.9364      2.00000
      7     -13.8592      2.00000
      8     -13.8097      2.00000
      9      -2.1136      2.00000
     10      -2.0119      2.00000
     11      -1.6037      2.00000
     12      -1.2831      2.00000
     13      -1.0698      2.00000
     14      -0.8696      2.00000
     15      -0.5939      2.00000
     16      -0.4319      2.00000
     17      -0.2899      2.00000
     18       0.3860      2.00000
     19       0.7947      2.00000
     20       0.8386      2.00000
     21       1.0717      2.00000
     22       1.3891      2.00000
     23       1.7923      2.00000
     24       1.8151      2.00000
     25       1.9191      2.00000
     26       1.9823      2.00000
     27       2.3773      2.00000
     28       2.5336      2.00000
     29       2.5672      2.00000
     30       2.7632      2.00000
     31       3.1264      2.00000
     32       3.2559      2.00000
     33       9.5359      0.00000
     34       9.5951      0.00000
     35       9.7473      0.00000
     36      10.0339      0.00000
     37      10.2676      0.00000
     38      10.6022      0.00000
     39      10.9470      0.00000
     40      11.0106      0.00000

 k-point     3 :       0.0000    0.3333   -0.0000
  band No.  band energies     occupation
      1     -15.6293      2.00000
      2     -14.4538      2.00000
      3     -14.4445      2.00000
      4     -14.4001      2.00000
      5     -14.2937      2.00000
      6     -13.8898      2.00000
      7     -13.8330      2.00000
      8     -13.7528      2.00000
      9      -2.4145      2.00000
     10      -1.9580      2.00000
     11      -1.4861      2.00000
     12      -1.4215      2.00000
     13      -1.3726      2.00000
     14      -1.1015      2.00000
     15      -0.3923      2.00000
     16      -0.3182      2.00000
     17       0.1296      2.00000
     18       0.2512      2.00000
     19       0.6857      2.00000
     20       0.9170      2.00000
     21       1.0201      2.00000
     22       1.3309      2.00000
     23       1.6548      2.00000
     24       1.9822      2.00000
     25       2.0774      2.00000
     26       2.1184      2.00000
     27       2.1414      2.00000
     28       2.6496      2.00000
     29       2.8297      2.00000
     30       2.9044      2.00000
     31       3.0017      2.00000
     32       3.4354      2.00000
     33       8.5761      0.00000
     34       9.4323      0.00000
     35       9.7081      0.00000
     36       9.7209      0.00000
     37      10.4405      0.00000
     38      10.7270      0.00000
     39      10.7346      0.00000
     40      11.1092      0.00000

 k-point     4 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation
      1     -15.3371      2.00000
      2     -14.7214      2.00000
      3     -14.3690      2.00000
      4     -14.3541      2.00000
      5     -14.2407      2.00000
      6     -14.0626      2.00000
      7     -13.8904      2.00000
      8     -13.8047      2.00000
      9      -2.0539      2.00000
     10      -1.5050      2.00000
     11      -1.3611      2.00000
     12      -1.1379      2.00000
     13      -1.0780      2.00000
     14      -0.7960      2.00000
     15      -0.6583      2.00000
     16      -0.3901      2.00000
     17      -0.0367      2.00000
     18       0.2652      2.00000
     19       0.5207      2.00000
     20       0.8751      2.00000
     21       1.0573      2.00000
     22       1.2348      2.00000
     23       1.4215      2.00000
     24       1.6652      2.00000
     25       1.8381      2.00000
     26       2.1032      2.00000
     27       2.2561      2.00000
     28       2.4626      2.00000
     29       2.5396      2.00000
     30       2.7457      2.00000
     31       2.8713      2.00000
     32       2.9827      2.00000
     33       8.9555      0.00000
     34       9.2846      0.00000
     35       9.7316      0.00000
     36      10.0705      0.00000
     37      10.4431      0.00000
     38      10.7138      0.00000
     39      10.9828      0.00000
     40      11.0389      0.00000

 k-point     5 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation
      1     -15.6159      2.00000
      2     -14.7509      2.00000
      3     -14.4361      2.00000
      4     -14.3258      2.00000
      5     -13.9987      2.00000
      6     -13.9385      2.00000
      7     -13.9262      2.00000
      8     -13.7637      2.00000
      9      -2.0548      2.00000
     10      -1.7634      2.00000
     11      -1.4444      2.00000
     12      -1.2631      2.00000
     13      -0.7802      2.00000
     14      -0.6620      2.00000
     15      -0.6476      2.00000
     16      -0.3732      2.00000
     17      -0.2843      2.00000
     18       0.5003      2.00000
     19       0.6018      2.00000
     20       0.7351      2.00000
     21       0.9664      2.00000
     22       1.0442      2.00000
     23       1.3991      2.00000
     24       1.5153      2.00000
     25       1.8895      2.00000
     26       1.9535      2.00000
     27       2.1005      2.00000
     28       2.5094      2.00000
     29       2.8287      2.00000
     30       2.9222      2.00000
     31       2.9577      2.00000
     32       3.1643      2.00000
     33       9.0323      0.00000
     34       9.2857      0.00000
     35       9.6431      0.00000
     36       9.9763      0.00000
     37      10.6340      0.00000
     38      10.7798      0.00000
     39      11.2639      0.00000
     40      11.3511      0.00000

 k-point     6 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation
      1     -15.2986      2.00000
      2     -14.6888      2.00000
      3     -14.6231      2.00000
      4     -14.4656      2.00000
      5     -14.0419      2.00000
      6     -13.9551      2.00000
      7     -13.8845      2.00000
      8     -13.8442      2.00000
      9      -1.6225      2.00000
     10      -1.4634      2.00000
     11      -1.4108      2.00000
     12      -1.2108      2.00000
     13      -0.9557      2.00000
     14      -0.7487      2.00000
     15      -0.5886      2.00000
     16      -0.3286      2.00000
     17      -0.1114      2.00000
     18       0.2056      2.00000
     19       0.4230      2.00000
     20       0.7064      2.00000
     21       0.9851      2.00000
     22       1.1777      2.00000
     23       1.3910      2.00000
     24       1.5153      2.00000
     25       1.6271      2.00000
     26       1.8922      2.00000
     27       2.2405      2.00000
     28       2.4051      2.00000
     29       2.6576      2.00000
     30       2.7758      2.00000
     31       2.8873      2.00000
     32       3.0414      2.00000
     33       9.2817      0.00000
     34       9.4419      0.00000
     35       9.7473      0.00000
     36       9.8156      0.00000
     37      10.3751      0.00000
     38      10.6336      0.00000
     39      11.1516      0.00000
     40      11.2627      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation
      1     -15.4356      2.00000
      2     -14.6617      2.00000
      3     -14.4583      2.00000
      4     -14.3371      2.00000
      5     -14.1033      2.00000
      6     -13.9936      2.00000
      7     -13.9168      2.00000
      8     -13.8567      2.00000
      9      -1.8662      2.00000
     10      -1.7216      2.00000
     11      -1.6202      2.00000
     12      -1.2514      2.00000
     13      -1.1900      2.00000
     14      -0.8084      2.00000
     15      -0.6651      2.00000
     16      -0.5731      2.00000
     17       0.0117      2.00000
     18       0.6193      2.00000
     19       0.7072      2.00000
     20       0.8006      2.00000
     21       0.8984      2.00000
     22       1.3017      2.00000
     23       1.4219      2.00000
     24       1.7902      2.00000
     25       2.0852      2.00000
     26       2.1466      2.00000
     27       2.2168      2.00000
     28       2.3730      2.00000
     29       2.4344      2.00000
     30       2.8311      2.00000
     31       2.8382      2.00000
     32       3.2174      2.00000
     33       8.8524      0.00000
     34       9.0599      0.00000
     35       9.8166      0.00000
     36       9.9247      0.00000
     37      10.4766      0.00000
     38      10.4902      0.00000
     39      10.7866      0.00000
     40      10.8704      0.00000

 k-point     8 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation
      1     -15.3002      2.00000
      2     -14.8674      2.00000
      3     -14.6107      2.00000
      4     -14.4613      2.00000
      5     -14.0434      2.00000
      6     -13.9683      2.00000
      7     -13.7678      2.00000
      8     -13.7393      2.00000
      9      -1.7224      2.00000
     10      -1.4308      2.00000
     11      -1.3555      2.00000
     12      -1.1066      2.00000
     13      -0.9440      2.00000
     14      -0.8038      2.00000
     15      -0.6488      2.00000
     16      -0.2372      2.00000
     17      -0.1543      2.00000
     18       0.2704      2.00000
     19       0.4722      2.00000
     20       0.8921      2.00000
     21       0.9735      2.00000
     22       1.1717      2.00000
     23       1.4702      2.00000
     24       1.6491      2.00000
     25       1.8148      2.00000
     26       1.9891      2.00000
     27       2.1470      2.00000
     28       2.2427      2.00000
     29       2.4352      2.00000
     30       2.5719      2.00000
     31       2.8308      2.00000
     32       2.9360      2.00000
     33       8.9760      0.00000
     34       9.1013      0.00000
     35       9.7444      0.00000
     36       9.9769      0.00000
     37      10.1648      0.00000
     38      10.4245      0.00000
     39      10.8366      0.00000
     40      11.0451      0.00000

 k-point     9 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation
      1     -15.1974      2.00000
      2     -14.7526      2.00000
      3     -14.4501      2.00000
      4     -14.3147      2.00000
      5     -14.2869      2.00000
      6     -14.0600      2.00000
      7     -13.8712      2.00000
      8     -13.8612      2.00000
      9      -1.8714      2.00000
     10      -1.6506      2.00000
     11      -1.3759      2.00000
     12      -1.1028      2.00000
     13      -1.0772      2.00000
     14      -0.9611      2.00000
     15      -0.4186      2.00000
     16      -0.2524      2.00000
     17      -0.0366      2.00000
     18       0.0614      2.00000
     19       0.2698      2.00000
     20       0.7607      2.00000
     21       0.8555      2.00000
     22       1.4766      2.00000
     23       1.5207      2.00000
     24       1.6558      2.00000
     25       1.9336      2.00000
     26       1.9819      2.00000
     27       2.2037      2.00000
     28       2.2743      2.00000
     29       2.4711      2.00000
     30       2.7318      2.00000
     31       3.0905      2.00000
     32       3.3022      2.00000
     33       8.5852      0.00000
     34       9.0396      0.00000
     35       9.8236      0.00000
     36      10.0742      0.00000
     37      10.2759      0.00000
     38      10.5970      0.00000
     39      10.9419      0.00000
     40      11.2931      0.00000

 k-point    10 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation
      1     -15.0447      2.00000
      2     -14.8405      2.00000
      3     -14.7540      2.00000
      4     -14.5184      2.00000
      5     -13.9676      2.00000
      6     -13.9299      2.00000
      7     -13.9179      2.00000
      8     -13.8184      2.00000
      9      -1.6811      2.00000
     10      -1.3101      2.00000
     11      -1.1658      2.00000
     12      -1.0339      2.00000
     13      -0.9459      2.00000
     14      -0.7250      2.00000
     15      -0.6223      2.00000
     16      -0.4184      2.00000
     17       0.0089      2.00000
     18       0.2717      2.00000
     19       0.5458      2.00000
     20       0.6887      2.00000
     21       0.9924      2.00000
     22       1.1461      2.00000
     23       1.3278      2.00000
     24       1.5464      2.00000
     25       1.7372      2.00000
     26       1.8381      2.00000
     27       2.0670      2.00000
     28       2.1766      2.00000
     29       2.3024      2.00000
     30       2.7391      2.00000
     31       2.7553      2.00000
     32       3.0306      2.00000
     33       8.7379      0.00000
     34       9.2417      0.00000
     35       9.6596      0.00000
     36       9.9740      0.00000
     37      10.2673      0.00000
     38      10.5230      0.00000
     39      10.9461      0.00000
     40      11.1544      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
 -5.564   0.003   0.002  -0.006   0.005  -6.954   0.004   0.003
  0.003  -5.564   0.002   0.003   0.003   0.004  -6.954   0.003
  0.002   0.002  -5.564  -0.004  -0.003   0.003   0.003  -6.954
 -0.006   0.003  -0.004  -5.564   0.000  -0.008   0.004  -0.005
  0.005   0.003  -0.003   0.000  -5.550   0.007   0.004  -0.003
 -6.954   0.004   0.003  -0.008   0.007  -8.673   0.006   0.004
  0.004  -6.954   0.003   0.004   0.004   0.006  -8.673   0.004
  0.003   0.003  -6.954  -0.005  -0.003   0.004   0.004  -8.673
 -0.008   0.004  -0.005  -6.955   0.000  -0.010   0.005  -0.007
  0.007   0.004  -0.003   0.000  -6.936   0.010   0.006  -0.005
 -0.000   0.004   0.003  -0.001  -0.002  -0.000   0.006   0.004
 -0.001   0.007   0.005  -0.002  -0.004  -0.001   0.009   0.007
 -0.025  -0.039  -0.069  -0.020  -0.073  -0.031  -0.048  -0.085
 -0.020   0.036  -0.050  -0.028   0.020  -0.025   0.046  -0.062
  0.082  -0.020  -0.000   0.002  -0.003   0.103  -0.025  -0.000
  0.034   0.054   0.095   0.027   0.102   0.043   0.067   0.118
  0.027  -0.052   0.070   0.038  -0.027   0.033  -0.066   0.087
 -0.115   0.027   0.001   0.000   0.003  -0.143   0.033   0.000
 total augmentation occupancy for first ion, spin component:           1
 14.749  -1.495  -1.491   1.100  -3.655  -9.649   1.002   0.985  -0.739   2.454   0.037  -0.055   0.112   0.337  -0.372   0.000
 -1.495  10.122  -2.962  -1.705   0.219   1.003  -6.556   1.963   1.153  -0.172  -0.147   0.012   0.315   0.177   0.370   0.005
 -1.491  -2.962   8.730   2.139   0.795   0.986   1.960  -5.594  -1.435  -0.534   0.039  -0.180   0.480   0.309   0.122   0.006
  1.100  -1.705   2.139  11.955   0.221  -0.736   1.152  -1.433  -7.768  -0.136   0.051  -0.033   0.359   0.272  -0.337   0.000
 -3.655   0.219   0.795   0.221   6.317   2.455  -0.171  -0.539  -0.140  -4.009   0.119  -0.080   0.278  -0.320   0.012   0.008
 -9.649   1.003   0.986  -0.736   2.455   6.356  -0.677  -0.657   0.498  -1.660  -0.019   0.034  -0.067  -0.224   0.230  -0.000
  1.002  -6.556   1.960   1.152  -0.171  -0.677   4.274  -1.309  -0.783   0.130   0.099  -0.006  -0.204  -0.121  -0.243  -0.004
  0.985   1.963  -5.594  -1.433  -0.539  -0.657  -1.309   3.610   0.969   0.364  -0.014   0.109  -0.305  -0.194  -0.081  -0.004
 -0.739   1.153  -1.435  -7.768  -0.140   0.498  -0.783   0.969   5.081   0.087  -0.036   0.026  -0.236  -0.179   0.223  -0.001
  2.454  -0.172  -0.534  -0.136  -4.009  -1.660   0.130   0.364   0.087   2.557  -0.069   0.046  -0.174   0.212  -0.011  -0.005
  0.037  -0.147   0.039   0.051   0.119  -0.019   0.099  -0.014  -0.036  -0.069   0.768  -0.611   0.178  -0.065  -0.034  -0.005
 -0.055   0.012  -0.180  -0.033  -0.080   0.034  -0.006   0.109   0.026   0.046  -0.611   0.868  -0.159   0.053   0.040   0.006
  0.112   0.315   0.480   0.359   0.278  -0.067  -0.204  -0.305  -0.236  -0.174   0.178  -0.159   0.516  -0.022  -0.001  -0.001
  0.337   0.177   0.309   0.272  -0.320  -0.224  -0.121  -0.194  -0.179   0.212  -0.065   0.053  -0.022   0.477   0.003   0.000
 -0.372   0.370   0.122  -0.337   0.012   0.230  -0.243  -0.081   0.223  -0.011  -0.034   0.040  -0.001   0.003   0.520   0.000
  0.000   0.005   0.006   0.000   0.008  -0.000  -0.004  -0.004  -0.001  -0.005  -0.005   0.006  -0.001   0.000   0.000   0.000
  0.000   0.006   0.006   0.007  -0.004  -0.001  -0.004  -0.004  -0.005   0.003   0.001   0.001   0.000   0.002   0.000  -0.000
  0.001  -0.003   0.003  -0.002  -0.006  -0.000   0.001  -0.002   0.002   0.004   0.003  -0.003   0.000  -0.000  -0.002  -0.000


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


    CHARGE:  cpu time    0.0386: real time    0.0387
    FORLOC:  cpu time    0.0026: real time    0.0026
    FORNL :  cpu time    0.0551: real time    0.0552
    STRESS:  cpu time    0.8553: real time    0.8578
    FORCOR:  cpu time    0.0430: real time    0.0431
    FORHAR:  cpu time    0.0046: real time    0.0046
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   260.06749   260.06749   260.06749
  Ewald   -1068.19378 -1046.82871 -1050.72909    -0.00000   -85.27203    -0.00000
  Hartree   345.46315   365.68681   371.60360    -0.00000   -27.02006    -0.00000
  E(xc)    -333.29194  -333.32312  -331.43356     0.00048     0.92985    -0.01555
  Local    -313.42365  -352.98402  -358.02603    -0.00000   111.51597     0.00000
  n-local  -149.48941  -149.38895  -158.41077    -0.17437    -2.41017    -0.07244
  augment    61.91707    61.72925    62.90770    -0.00000     0.08646     0.00000
  Kinetic  1212.97835  1210.90306  1219.12113    -0.02750     1.21134    -0.47077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      16.02726    15.86180    15.10045     0.00000    -0.95866     0.00000
  in kB     202.45076   200.36067   190.74363     0.00000   -12.10941     0.00000
  external pressure =      197.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      126.84
      direct lattice vectors                 reciprocal lattice vectors
     5.030138404  0.000000000  0.000000000     0.198801687  0.000000000  0.000000000
     0.000000000  4.963148578 -0.000078519     0.000000000  0.201484471 -0.033579296
     0.000000000  0.846724502  5.080566315     0.000000000  0.000003114  0.196827932

  length of vectors
     5.030138404  4.963148578  5.150640393     0.198801687  0.204263460  0.196827932


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.906E+01 -.217E+01 0.136E+02   -.887E+01 0.945E+00 -.129E+02   -.456E+00 0.190E+01 -.108E+01   -.844E-04 0.577E-03 -.122E-03
   0.906E+01 0.217E+01 -.136E+02   -.887E+01 -.945E+00 0.129E+02   -.456E+00 -.190E+01 0.108E+01   -.844E-04 -.577E-03 0.122E-03
   -.906E+01 -.217E+01 0.136E+02   0.887E+01 0.945E+00 -.129E+02   0.456E+00 0.190E+01 -.108E+01   0.844E-04 0.577E-03 -.122E-03
   -.906E+01 0.217E+01 -.136E+02   0.887E+01 -.945E+00 0.129E+02   0.456E+00 -.190E+01 0.108E+01   0.844E-04 -.577E-03 0.122E-03
   -.982E+01 -.275E+02 0.464E+01   0.961E+01 0.330E+02 -.335E+01   0.189E+00 -.525E+01 -.120E+01   -.391E-04 -.496E-03 -.544E-04
   -.982E+01 0.275E+02 -.464E+01   0.961E+01 -.330E+02 0.335E+01   0.189E+00 0.525E+01 0.120E+01   -.391E-04 0.496E-03 0.544E-04
   0.104E+02 0.120E+02 -.237E+02   -.108E+02 -.132E+02 0.273E+02   0.451E+00 0.114E+01 -.334E+01   0.866E-05 0.276E-03 -.308E-03
   0.104E+02 -.120E+02 0.237E+02   -.108E+02 0.132E+02 -.273E+02   0.451E+00 -.114E+01 0.334E+01   0.866E-05 -.276E-03 0.308E-03
   -.104E+02 -.120E+02 0.237E+02   0.108E+02 0.132E+02 -.273E+02   -.451E+00 -.114E+01 0.334E+01   -.866E-05 -.276E-03 0.308E-03
   -.104E+02 0.120E+02 -.237E+02   0.108E+02 -.132E+02 0.273E+02   -.451E+00 0.114E+01 -.334E+01   -.866E-05 0.276E-03 -.308E-03
   0.982E+01 -.275E+02 0.464E+01   -.961E+01 0.330E+02 -.335E+01   -.189E+00 -.525E+01 -.120E+01   0.391E-04 -.496E-03 -.544E-04
   0.982E+01 0.275E+02 -.464E+01   -.961E+01 -.330E+02 0.335E+01   -.189E+00 0.525E+01 0.120E+01   0.391E-04 0.496E-03 0.544E-04
 -----------------------------------------------------------------------------------------------
   -.283E-09 -.257E-09 -.214E-09   -.124E-13 0.000E+00 0.195E-13   -.833E-16 -.266E-14 -.666E-15   -.604E-13 0.121E-12 -.184E-12


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.73078      4.09731      1.48222        -0.156124      0.392990     -0.227401
      0.21571      1.28920      1.05798        -0.156124     -0.392990      0.227401
      4.81443      4.52067      4.02250         0.156124      0.392990     -0.227401
      2.29936      1.71256      3.59827         0.156124     -0.392990      0.227401
      3.80990      0.66216      2.42918        -0.022784      0.298555      0.098300
      1.29483      4.72435      0.11102        -0.022784     -0.298555     -0.098300
      4.18419      2.95349      0.78382         0.000516     -0.079698      0.204267
      1.66912      2.43302      1.75639         0.000516      0.079698     -0.204267
      0.84595      2.85638      4.29667        -0.000516      0.079698     -0.204267
      3.36102      3.37686      3.32410        -0.000516     -0.079698      0.204267
      3.73531      1.08552      4.96947         0.022784      0.298555      0.098300
      1.22024      5.14771      2.65131         0.022784     -0.298555     -0.098300
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -347.41144759 eV

  energy  without entropy=     -347.41144759  energy(sigma->0) =     -347.41144759



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


    POTLOK:  cpu time    0.0601: real time    0.0602


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


     LOOP+:  cpu time    7.6645: real time    8.1858
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    36296. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1259. kBytes
   fftplans  :       1209. kBytes
   grid      :       2402. kBytes
   one-center:         31. kBytes
   wavefun   :       1395. kBytes



 General timing and accounting informations for this job:
 ========================================================

                  Total CPU time used (sec):        8.294
                            User time (sec):        8.256
                          System time (sec):        0.038
                         Elapsed time (sec):        9.405

                   Maximum memory used (kb):       50464.
                   Average memory used (kb):           0.

                          Minor page faults:        13136
                          Major page faults:            0
                 Voluntary context switches:          287
