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

 executed on      GRP7IFC17NORMAL date 2022.08.24  18:31:40
 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 2.00   8 2.02  10 2.10   6 2.11   5 2.12  12 2.21  11 2.21   4 3.26
                             3 3.35   3 3.35   2 3.38   2 3.38   4 3.40   4 3.50   2 3.84   2 3.84
   2  0.043  0.224  0.208-   8 2.00   7 2.02   9 2.10   5 2.11   6 2.12  11 2.21  12 2.21   3 3.26
                             4 3.35   4 3.35   1 3.38   1 3.38   3 3.40   3 3.50   1 3.84   1 3.84
   3  0.957  0.776  0.792-  10 2.00   9 2.02   7 2.10  12 2.11  11 2.12   6 2.21   5 2.21   2 3.26
                             1 3.35   1 3.35   4 3.38   4 3.38   2 3.40   2 3.50   4 3.84   4 3.84
   4  0.457  0.224  0.708-   9 2.00  10 2.02   8 2.10  11 2.11  12 2.12   5 2.21   6 2.21   1 3.26
                             2 3.35   2 3.35   3 3.38   3 3.38   1 3.40   1 3.50   3 3.84   3 3.84
   5  0.757  0.052  0.478-   2 2.11   1 2.12   4 2.21   3 2.21
   6  0.257  0.948  0.022-   1 2.11   2 2.12   3 2.21   4 2.21
   7  0.832  0.569  0.154-   1 2.00   2 2.02   3 2.10
   8  0.332  0.431  0.346-   2 2.00   1 2.02   4 2.10
   9  0.168  0.431  0.846-   4 2.00   3 2.02   2 2.10
  10  0.668  0.569  0.654-   3 2.00   4 2.02   1 2.10
  11  0.743  0.052  0.978-   4 2.11   3 2.12   2 2.21   1 2.21
  12  0.243  0.948  0.522-   3 2.11   4 2.12   1 2.21   2 2.21

  LATTYP: Found a simple monoclinic cell.
 ALAT       =     7.8124049658
 B/A-ratio  =     0.6517496159
 C/A-ratio  =     1.5432771295
 COS(beta)  =    -0.9616437168

  Lattice vectors:

 A1 = (   0.0000000000,  -5.8810143832,  -5.1426978498)
 A2 = (  -5.0917319354,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  10.9049362088,   5.1426183689)


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
  0.065466  0.000000  0.000000      2.000000
  0.000000  0.066349 -0.011058      2.000000
  0.065466  0.066349 -0.011058      4.000000
  0.000000  0.000001  0.064816      2.000000
  0.065466  0.000001  0.064816      4.000000
  0.000000  0.066350  0.053758      2.000000
  0.065466  0.066350  0.053758      4.000000
  0.000000 -0.066348  0.075873      2.000000
  0.065466 -0.066348  0.075873      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 =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  32862
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               4   8
   NGX,Y,Z   is equivalent  to a cutoff of  13.06, 13.24, 12.75 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.12, 26.47, 25.51 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.   9.28  9.16  9.51*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=  -0.592E-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.               =      10.96        73.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.287555  2.433126 22.555703  1.657797
  Thomas-Fermi vector in A             =   2.419562

 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 :      131.55
      direct lattice vectors                 reciprocal lattice vectors
     5.091731935  0.000000000  0.000000000     0.196396828  0.000000000  0.000000000
     0.000000000  5.023921826 -0.000079481     0.000000000  0.199047158 -0.033173094
     0.000000000  0.857092558  5.142777331     0.000000000  0.000003076  0.194446949

  length of vectors
     5.091731935  5.023921826  5.213709459     0.196396828  0.201792531  0.194446949



 k-points in units of 2pi/SCALE and weight: Auto k-point
   0.00000000  0.00000000  0.00000000       0.037
   0.06546561  0.00000000  0.00000000       0.074
   0.00000000  0.06634905 -0.01105770       0.074
   0.06546561  0.06634905 -0.01105770       0.148
   0.00000000  0.00000103  0.06481565       0.074
   0.06546561  0.00000103  0.06481565       0.148
   0.00000000  0.06635008  0.05375795       0.074
   0.06546561  0.06635008  0.05375795       0.148
   0.00000000 -0.06634803  0.07587335       0.074
   0.06546561 -0.06634803  0.07587335       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):
   2.76421582  4.14747997  1.50036973
   0.21834985  1.30498813  1.07093945
   4.87338208  4.57602625  4.07175840
   2.32751612  1.73353441  3.64232812
   3.85655325  0.67026753  2.45892785
   1.31068728  4.78220057  0.11238134
   4.23542253  2.98965964  0.79341609
   1.68955656  2.46280847  1.77789310
   0.85630941  2.89135475  4.34928176
   3.40217538  3.41820592  3.36480475
   3.78104466  1.09881381  5.03031651
   1.23517869  5.21074685  2.68377000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3321
 k-point  2 :   0.3333 0.0000 0.0000  plane waves:    3350
 k-point  3 :   0.0000 0.3333 0.0000  plane waves:    3346
 k-point  4 :   0.3333 0.3333 0.0000  plane waves:    3346
 k-point  5 :   0.0000-0.0000 0.3333  plane waves:    3335
 k-point  6 :   0.3333-0.0000 0.3333  plane waves:    3339
 k-point  7 :   0.0000 0.3333 0.3333  plane waves:    3330
 k-point  8 :   0.3333 0.3333 0.3333  plane waves:    3337
 k-point  9 :   0.0000-0.3333 0.3333  plane waves:    3345
 k-point 10 :   0.3333-0.3333 0.3333  plane waves:    3343

 maximum and minimum number of plane-waves per node :       445      396

 maximum number of plane-waves:      3350
 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    36758. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1290. kBytes
   fftplans  :       1345. kBytes
   grid      :       2665. kBytes
   one-center:         31. kBytes
   wavefun   :       1427. 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  = 80   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         1955 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.349
 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    0.0472: real time    0.0957
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.2616: real time    0.2622
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3120: real time    0.3611

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1335761E+03  (-0.3427104E+04)
 number of electron      64.0000000 magnetization
 augmentation part       64.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =      -915.43394313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82493786
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00818920
  eigenvalues    EBANDS =       111.83006722
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       133.57613342 eV

  energy without entropy =      133.58432262  energy(sigma->0) =      133.58022802


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




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


     EDDAV:  cpu time    0.3092: real time    0.3150
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3093: real time    0.3152

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.4889385E+03  (-0.4754069E+03)
 number of electron      64.0000000 magnetization
 augmentation part       64.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =      -915.43394313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82493786
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -377.11657721
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -355.36232182 eV

  energy without entropy =     -355.36232182  energy(sigma->0) =     -355.36232182


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




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


     EDDAV:  cpu time    0.2903: real time    0.2914
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2905: real time    0.2916

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2628191E+02  (-0.2615223E+02)
 number of electron      64.0000000 magnetization
 augmentation part       64.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =      -915.43394313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82493786
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -403.39848965
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -381.64423425 eV

  energy without entropy =     -381.64423425  energy(sigma->0) =     -381.64423425


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




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


     EDDAV:  cpu time    0.2901: real time    0.2910
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2903: real time    0.2912

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3947586E+00  (-0.3935223E+00)
 number of electron      64.0000000 magnetization
 augmentation part       64.0000000 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =      -915.43394313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82493786
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -403.79324821
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.03899281 eV

  energy without entropy =     -382.03899281  energy(sigma->0) =     -382.03899281


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




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


     EDDAV:  cpu time    0.2870: real time    0.2879
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1198: real time    0.1203
    MIXING:  cpu time    0.0014: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.4085: real time    0.4099

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.9495227E-02  (-0.9489892E-02)
 number of electron      63.9999979 magnetization
 augmentation part        6.7032221 magnetization

 Broyden mixing:
  rms(total) = 0.53943E+01    rms(broyden)= 0.53942E+01
  rms(prec ) = 0.69763E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =      -915.43394313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.82493786
  PAW double counting   =      3196.24842107    -3219.62951610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -403.80274344
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -382.04848804 eV

  energy without entropy =     -382.04848804  energy(sigma->0) =     -382.04848804


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




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


    POTLOK:  cpu time    0.0441: real time    0.0445
    SETDIJ:  cpu time    0.0196: real time    0.0197
     EDDAV:  cpu time    0.2865: real time    0.2872
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1149: real time    0.1152
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.4667: real time    0.4681

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.3539962E+02  (-0.7199695E+01)
 number of electron      63.9999983 magnetization
 augmentation part        5.8353294 magnetization

 Broyden mixing:
  rms(total) = 0.26996E+01    rms(broyden)= 0.26994E+01
  rms(prec ) = 0.28593E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5501
  1.5501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1078.94959924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.49174232
  PAW double counting   =      4559.07855990    -4584.78090173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -226.23302389
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -346.64886694 eV

  energy without entropy =     -346.64886694  energy(sigma->0) =     -346.64886694


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




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


    POTLOK:  cpu time    0.0441: real time    0.0445
    SETDIJ:  cpu time    0.0196: real time    0.0196
     EDDAV:  cpu time    0.3196: real time    0.3203
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1150: real time    0.1152
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4997: real time    0.5012

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1222871E+01  (-0.3622998E+00)
 number of electron      63.9999983 magnetization
 augmentation part        5.7351408 magnetization

 Broyden mixing:
  rms(total) = 0.12178E+01    rms(broyden)= 0.12178E+01
  rms(prec ) = 0.13024E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7168
  1.1415  2.2921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1098.41219851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        97.36276236
  PAW double counting   =      5881.51399822    -5907.85630381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -206.22435232
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.87173836 eV

  energy without entropy =     -347.87173836  energy(sigma->0) =     -347.87173836


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




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


    POTLOK:  cpu time    0.0440: real time    0.0445
    SETDIJ:  cpu time    0.0196: real time    0.0196
     EDDAV:  cpu time    0.2835: real time    0.2842
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1151: real time    0.1153
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4635: real time    0.4651

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.2216848E-01  (-0.9102193E-01)
 number of electron      63.9999983 magnetization
 augmentation part        5.8522800 magnetization

 Broyden mixing:
  rms(total) = 0.14224E+00    rms(broyden)= 0.14219E+00
  rms(prec ) = 0.25706E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4766
  2.3828  1.0235  1.0235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1089.34351407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        98.20597724
  PAW double counting   =      7257.70199490    -7284.70566730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -215.45271635
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.84956988 eV

  energy without entropy =     -347.84956988  energy(sigma->0) =     -347.84956988


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




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


    POTLOK:  cpu time    0.0446: real time    0.0450
    SETDIJ:  cpu time    0.0191: real time    0.0191
     EDDAV:  cpu time    0.2898: real time    0.2907
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1151: real time    0.1154
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4700: real time    0.4716

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.3828546E-01  (-0.1800970E-01)
 number of electron      63.9999983 magnetization
 augmentation part        5.8064948 magnetization

 Broyden mixing:
  rms(total) = 0.36983E-01    rms(broyden)= 0.36954E-01
  rms(prec ) = 0.56669E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6376
  2.2690  2.2690  1.0061  1.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1096.78259720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.42866674
  PAW double counting   =      7341.38868696    -7368.53791250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -209.05248412
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.81128442 eV

  energy without entropy =     -347.81128442  energy(sigma->0) =     -347.81128442


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




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


    POTLOK:  cpu time    0.0441: real time    0.0445
    SETDIJ:  cpu time    0.0197: real time    0.0197
     EDDAV:  cpu time    0.2986: real time    0.2994
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1148: real time    0.1151
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4786: real time    0.4801

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2004593E-02  (-0.3200290E-02)
 number of electron      63.9999983 magnetization
 augmentation part        5.8046412 magnetization

 Broyden mixing:
  rms(total) = 0.27381E-01    rms(broyden)= 0.27370E-01
  rms(prec ) = 0.48508E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4823
  2.4635  2.1771  1.1185  0.8262  0.8262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1097.29549064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.37790888
  PAW double counting   =      7358.64713568    -7385.89911547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.38808317
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.81328901 eV

  energy without entropy =     -347.81328901  energy(sigma->0) =     -347.81328901


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




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


    POTLOK:  cpu time    0.0445: real time    0.0449
    SETDIJ:  cpu time    0.0197: real time    0.0197
     EDDAV:  cpu time    0.2896: real time    0.2903
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1156: real time    0.1158
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4709: real time    0.4723

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2079747E-03  (-0.7337069E-03)
 number of electron      63.9999983 magnetization
 augmentation part        5.7958324 magnetization

 Broyden mixing:
  rms(total) = 0.28927E-01    rms(broyden)= 0.28923E-01
  rms(prec ) = 0.47888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4985
  2.5095  2.5095  0.9734  0.9734  1.0127  1.0127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1098.59084555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.46459933
  PAW double counting   =      7370.33065011    -7397.61582300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -207.14643358
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.81349699 eV

  energy without entropy =     -347.81349699  energy(sigma->0) =     -347.81349699


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




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


    POTLOK:  cpu time    0.0445: real time    0.0449
    SETDIJ:  cpu time    0.0192: real time    0.0192
     EDDAV:  cpu time    0.2896: real time    0.2906
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1155: real time    0.1158
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.4706: real time    0.4723

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.1237630E-02  (-0.7873311E-03)
 number of electron      63.9999983 magnetization
 augmentation part        5.8036472 magnetization

 Broyden mixing:
  rms(total) = 0.34493E-02    rms(broyden)= 0.34235E-02
  rms(prec ) = 0.53222E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4765
  2.8987  2.3802  1.1579  0.9528  0.9528  0.9967  0.9967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1097.60038078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.36193785
  PAW double counting   =      7364.95491474    -7392.24790756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.02517932
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.81225936 eV

  energy without entropy =     -347.81225936  energy(sigma->0) =     -347.81225936


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




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


    POTLOK:  cpu time    0.0445: real time    0.0448
    SETDIJ:  cpu time    0.0192: real time    0.0193
     EDDAV:  cpu time    0.2899: real time    0.2906
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1159: real time    0.1162
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.4711: real time    0.4724

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.2802299E-05  (-0.4583409E-04)
 number of electron      63.9999983 magnetization
 augmentation part        5.8023223 magnetization

 Broyden mixing:
  rms(total) = 0.31578E-02    rms(broyden)= 0.31576E-02
  rms(prec ) = 0.56690E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4794
  2.7290  2.4731  1.5485  1.0466  1.0466  1.0328  1.0328  0.9263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1097.70232127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.41800246
  PAW double counting   =      7368.79030748    -7396.09251223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -207.97008870
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.81225655 eV

  energy without entropy =     -347.81225655  energy(sigma->0) =     -347.81225655


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




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


    POTLOK:  cpu time    0.0445: real time    0.0448
    SETDIJ:  cpu time    0.0192: real time    0.0193
     EDDAV:  cpu time    0.2893: real time    0.2902
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1158: real time    0.1161
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.4706: real time    0.4723

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.3494931E-04  (-0.1372913E-04)
 number of electron      63.9999983 magnetization
 augmentation part        5.8033358 magnetization

 Broyden mixing:
  rms(total) = 0.83177E-03    rms(broyden)= 0.83028E-03
  rms(prec ) = 0.11179E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5309
  2.9476  2.4558  2.4558  1.0208  1.0208  0.9951  0.9951  0.9435  0.9435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1097.51764766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.39614718
  PAW double counting   =      7367.47960630    -7394.77815801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.13652512
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.81222161 eV

  energy without entropy =     -347.81222161  energy(sigma->0) =     -347.81222161


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




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


    POTLOK:  cpu time    0.0445: real time    0.0448
    SETDIJ:  cpu time    0.0192: real time    0.0193
     EDDAV:  cpu time    0.2597: real time    0.2603
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.1159: real time    0.1161
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.4408: real time    0.4421

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1386561E-05  (-0.3139439E-06)
 number of electron      63.9999983 magnetization
 augmentation part        5.8032875 magnetization

 Broyden mixing:
  rms(total) = 0.52729E-03    rms(broyden)= 0.52725E-03
  rms(prec ) = 0.90437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4960
  2.7544  2.4810  2.4810  1.0432  1.0432  1.1169  1.1169  1.0600  0.9318  0.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1097.52060028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.40313812
  PAW double counting   =      7368.44499517    -7395.74338860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.14072033
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.81222022 eV

  energy without entropy =     -347.81222022  energy(sigma->0) =     -347.81222022


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




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


    POTLOK:  cpu time    0.0439: real time    0.0443
    SETDIJ:  cpu time    0.0200: real time    0.0200
     EDDAV:  cpu time    0.2614: real time    0.2622
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3255: real time    0.3267

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.8786701E-06  (-0.2995542E-06)
 number of electron      63.9999983 magnetization
 augmentation part        5.8032875 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.74326039
  Ewald energy   TEWEN  =     -3127.45179835
  -Hartree energ DENC   =     -1097.51913479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        99.40248865
  PAW double counting   =      7368.30676106    -7395.60449860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -208.14219137
  atomic energy  EATOM  =      3762.45289366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -347.81221934 eV

  energy without entropy =     -347.81221934  energy(sigma->0) =     -347.81221934


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




 average (electrostatic) potential at core
  the test charge radii are     1.2481  0.7215
  (the norm of the test charge is              1.0000)
       1 -39.6915       2 -39.6915       3 -39.6915       4 -39.6915       5 -74.0334
       6 -74.0334       7 -73.7402       8 -73.7402       9 -73.7402      10 -73.7402
      11 -74.0334      12 -74.0334



 E-fermi :   3.4457     XC(G=0): -12.1606     alpha+bet :-12.8992


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1     -16.1379      2.00000
      2     -14.7499      2.00000
      3     -14.6410      2.00000
      4     -14.5378      2.00000
      5     -14.1978      2.00000
      6     -14.0693      2.00000
      7     -14.0579      2.00000
      8     -13.9801      2.00000
      9      -2.5343      2.00000
     10      -2.4547      2.00000
     11      -1.8358      2.00000
     12      -1.7282      2.00000
     13      -1.5846      2.00000
     14      -1.2365      2.00000
     15      -0.4117      2.00000
     16      -0.1594      2.00000
     17       0.1300      2.00000
     18       0.2556      2.00000
     19       0.3240      2.00000
     20       0.4787      2.00000
     21       1.0854      2.00000
     22       1.2047      2.00000
     23       1.2539      2.00000
     24       1.2975      2.00000
     25       1.5145      2.00000
     26       2.0478      2.00000
     27       2.0618      2.00000
     28       2.2262      2.00000
     29       2.6397      2.00000
     30       2.6971      2.00000
     31       3.0692      2.00000
     32       3.2250      2.00000
     33       8.4388      0.00000
     34       9.1031      0.00000
     35       9.1468      0.00000
     36       9.5818      0.00000
     37       9.7722      0.00000
     38       9.9762      0.00000
     39      10.3609      0.00000
     40      10.4983      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation
      1     -15.7387      2.00000
      2     -14.9138      2.00000
      3     -14.5742      2.00000
      4     -14.5247      2.00000
      5     -14.3914      2.00000
      6     -14.1693      2.00000
      7     -14.0984      2.00000
      8     -14.0632      2.00000
      9      -2.2455      2.00000
     10      -2.1457      2.00000
     11      -1.7392      2.00000
     12      -1.4368      2.00000
     13      -1.2066      2.00000
     14      -1.0109      2.00000
     15      -0.7659      2.00000
     16      -0.6281      2.00000
     17      -0.4948      2.00000
     18       0.1917      2.00000
     19       0.5206      2.00000
     20       0.5942      2.00000
     21       0.8572      2.00000
     22       1.1243      2.00000
     23       1.5233      2.00000
     24       1.5367      2.00000
     25       1.6567      2.00000
     26       1.7141      2.00000
     27       2.1190      2.00000
     28       2.2384      2.00000
     29       2.2712      2.00000
     30       2.4650      2.00000
     31       2.8564      2.00000
     32       2.9386      2.00000
     33       9.0465      0.00000
     34       9.0975      0.00000
     35       9.2557      0.00000
     36       9.5205      0.00000
     37       9.7347      0.00000
     38      10.0561      0.00000
     39      10.3805      0.00000
     40      10.4345      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation
      1     -15.7763      2.00000
      2     -14.6611      2.00000
      3     -14.6494      2.00000
      4     -14.5916      2.00000
      5     -14.5359      2.00000
      6     -14.1362      2.00000
      7     -14.0836      2.00000
      8     -13.9942      2.00000
      9      -2.5433      2.00000
     10      -2.1073      2.00000
     11      -1.6164      2.00000
     12      -1.5535      2.00000
     13      -1.5213      2.00000
     14      -1.2366      2.00000
     15      -0.5831      2.00000
     16      -0.5050      2.00000
     17      -0.0901      2.00000
     18       0.0277      2.00000
     19       0.4785      2.00000
     20       0.7010      2.00000
     21       0.7683      2.00000
     22       1.0951      2.00000
     23       1.3810      2.00000
     24       1.6999      2.00000
     25       1.8046      2.00000
     26       1.8382      2.00000
     27       1.8576      2.00000
     28       2.3457      2.00000
     29       2.5312      2.00000
     30       2.6178      2.00000
     31       2.7100      2.00000
     32       3.1616      2.00000
     33       8.1400      0.00000
     34       8.9594      0.00000
     35       9.2066      0.00000
     36       9.2101      0.00000
     37       9.9072      0.00000
     38      10.1626      0.00000
     39      10.1817      0.00000
     40      10.5229      0.00000

 k-point     4 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation
      1     -15.5027      2.00000
      2     -14.9254      2.00000
      3     -14.5848      2.00000
      4     -14.5643      2.00000
      5     -14.4587      2.00000
      6     -14.2967      2.00000
      7     -14.1259      2.00000
      8     -14.0437      2.00000
      9      -2.1935      2.00000
     10      -1.6510      2.00000
     11      -1.5291      2.00000
     12      -1.2763      2.00000
     13      -1.2368      2.00000
     14      -0.9594      2.00000
     15      -0.8409      2.00000
     16      -0.5889      2.00000
     17      -0.2498      2.00000
     18       0.0322      2.00000
     19       0.3187      2.00000
     20       0.6530      2.00000
     21       0.8175      2.00000
     22       1.0028      2.00000
     23       1.1658      2.00000
     24       1.4282      2.00000
     25       1.5842      2.00000
     26       1.8279      2.00000
     27       1.9798      2.00000
     28       2.1746      2.00000
     29       2.2516      2.00000
     30       2.4636      2.00000
     31       2.5636      2.00000
     32       2.7183      2.00000
     33       8.4975      0.00000
     34       8.8118      0.00000
     35       9.2305      0.00000
     36       9.5480      0.00000
     37       9.9087      0.00000
     38      10.1515      0.00000
     39      10.4105      0.00000
     40      10.4585      0.00000

 k-point     5 :       0.0000   -0.0000    0.3333
  band No.  band energies     occupation
      1     -15.7615      2.00000
      2     -14.9620      2.00000
      3     -14.6266      2.00000
      4     -14.5273      2.00000
      5     -14.2309      2.00000
      6     -14.1864      2.00000
      7     -14.1458      2.00000
      8     -14.0378      2.00000
      9      -2.1837      2.00000
     10      -1.8857      2.00000
     11      -1.5905      2.00000
     12      -1.4154      2.00000
     13      -0.9613      2.00000
     14      -0.8627      2.00000
     15      -0.8446      2.00000
     16      -0.5682      2.00000
     17      -0.4477      2.00000
     18       0.2626      2.00000
     19       0.3863      2.00000
     20       0.5141      2.00000
     21       0.7399      2.00000
     22       0.8179      2.00000
     23       1.1392      2.00000
     24       1.2697      2.00000
     25       1.6172      2.00000
     26       1.7075      2.00000
     27       1.8300      2.00000
     28       2.2122      2.00000
     29       2.5247      2.00000
     30       2.6116      2.00000
     31       2.6751      2.00000
     32       2.8836      2.00000
     33       8.5746      0.00000
     34       8.8078      0.00000
     35       9.1495      0.00000
     36       9.4679      0.00000
     37      10.0789      0.00000
     38      10.2144      0.00000
     39      10.6884      0.00000
     40      10.7703      0.00000

 k-point     6 :       0.3333   -0.0000    0.3333
  band No.  band energies     occupation
      1     -15.4650      2.00000
      2     -14.8952      2.00000
      3     -14.8264      2.00000
      4     -14.6669      2.00000
      5     -14.2659      2.00000
      6     -14.1818      2.00000
      7     -14.1236      2.00000
      8     -14.0976      2.00000
      9      -1.7648      2.00000
     10      -1.6321      2.00000
     11      -1.5355      2.00000
     12      -1.3622      2.00000
     13      -1.1058      2.00000
     14      -0.9162      2.00000
     15      -0.7618      2.00000
     16      -0.5359      2.00000
     17      -0.3086      2.00000
     18      -0.0015      2.00000
     19       0.2195      2.00000
     20       0.4682      2.00000
     21       0.7464      2.00000
     22       0.9357      2.00000
     23       1.1483      2.00000
     24       1.2366      2.00000
     25       1.3778      2.00000
     26       1.6133      2.00000
     27       1.9846      2.00000
     28       2.1354      2.00000
     29       2.3522      2.00000
     30       2.4678      2.00000
     31       2.6126      2.00000
     32       2.7399      2.00000
     33       8.8114      0.00000
     34       8.9593      0.00000
     35       9.2491      0.00000
     36       9.3166      0.00000
     37       9.8398      0.00000
     38      10.0835      0.00000
     39      10.5708      0.00000
     40      10.6794      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation
      1     -15.5944      2.00000
      2     -14.8676      2.00000
      3     -14.6550      2.00000
      4     -14.5517      2.00000
      5     -14.3496      2.00000
      6     -14.2229      2.00000
      7     -14.1503      2.00000
      8     -14.0959      2.00000
      9      -2.0101      2.00000
     10      -1.8783      2.00000
     11      -1.7649      2.00000
     12      -1.3897      2.00000
     13      -1.3300      2.00000
     14      -0.9816      2.00000
     15      -0.8167      2.00000
     16      -0.7347      2.00000
     17      -0.1964      2.00000
     18       0.3785      2.00000
     19       0.4610      2.00000
     20       0.5675      2.00000
     21       0.7121      2.00000
     22       1.0519      2.00000
     23       1.1733      2.00000
     24       1.5180      2.00000
     25       1.7964      2.00000
     26       1.8675      2.00000
     27       1.9256      2.00000
     28       2.0849      2.00000
     29       2.1546      2.00000
     30       2.5396      2.00000
     31       2.5441      2.00000
     32       2.9367      2.00000
     33       8.4065      0.00000
     34       8.5954      0.00000
     35       9.3087      0.00000
     36       9.4085      0.00000
     37       9.9348      0.00000
     38       9.9476      0.00000
     39      10.2445      0.00000
     40      10.3006      0.00000

 k-point     8 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation
      1     -15.4568      2.00000
      2     -15.0446      2.00000
      3     -14.8050      2.00000
      4     -14.6617      2.00000
      5     -14.2790      2.00000
      6     -14.2024      2.00000
      7     -14.0317      2.00000
      8     -14.0082      2.00000
      9      -1.8540      2.00000
     10      -1.6003      2.00000
     11      -1.4877      2.00000
     12      -1.2436      2.00000
     13      -1.1277      2.00000
     14      -0.9622      2.00000
     15      -0.8316      2.00000
     16      -0.4309      2.00000
     17      -0.3387      2.00000
     18       0.0453      2.00000
     19       0.2536      2.00000
     20       0.6531      2.00000
     21       0.7530      2.00000
     22       0.9349      2.00000
     23       1.2039      2.00000
     24       1.4019      2.00000
     25       1.5422      2.00000
     26       1.7301      2.00000
     27       1.8503      2.00000
     28       1.9820      2.00000
     29       2.1733      2.00000
     30       2.2774      2.00000
     31       2.5302      2.00000
     32       2.6482      2.00000
     33       8.5248      0.00000
     34       8.6366      0.00000
     35       9.2565      0.00000
     36       9.4617      0.00000
     37       9.6614      0.00000
     38       9.8849      0.00000
     39      10.2816      0.00000
     40      10.4796      0.00000

 k-point     9 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation
      1     -15.3787      2.00000
      2     -14.9601      2.00000
      3     -14.6652      2.00000
      4     -14.5283      2.00000
      5     -14.5000      2.00000
      6     -14.2806      2.00000
      7     -14.1101      2.00000
      8     -14.0910      2.00000
      9      -2.0087      2.00000
     10      -1.8053      2.00000
     11      -1.5317      2.00000
     12      -1.2550      2.00000
     13      -1.2193      2.00000
     14      -1.1191      2.00000
     15      -0.6380      2.00000
     16      -0.4406      2.00000
     17      -0.2194      2.00000
     18      -0.1235      2.00000
     19       0.0205      2.00000
     20       0.5572      2.00000
     21       0.6541      2.00000
     22       1.2227      2.00000
     23       1.2435      2.00000
     24       1.4274      2.00000
     25       1.6732      2.00000
     26       1.6970      2.00000
     27       1.9093      2.00000
     28       2.0117      2.00000
     29       2.1680      2.00000
     30       2.4297      2.00000
     31       2.7906      2.00000
     32       3.0192      2.00000
     33       8.1497      0.00000
     34       8.5848      0.00000
     35       9.3201      0.00000
     36       9.5512      0.00000
     37       9.7325      0.00000
     38      10.0399      0.00000
     39      10.3631      0.00000
     40      10.7146      0.00000

 k-point    10 :       0.3333   -0.3333    0.3333
  band No.  band energies     occupation
      1     -15.2244      2.00000
      2     -15.0261      2.00000
      3     -14.9337      2.00000
      4     -14.7253      2.00000
      5     -14.2087      2.00000
      6     -14.1738      2.00000
      7     -14.1473      2.00000
      8     -14.0780      2.00000
      9      -1.8202      2.00000
     10      -1.4748      2.00000
     11      -1.3050      2.00000
     12      -1.1904      2.00000
     13      -1.1235      2.00000
     14      -0.8912      2.00000
     15      -0.7999      2.00000
     16      -0.6115      2.00000
     17      -0.2005      2.00000
     18       0.0693      2.00000
     19       0.3241      2.00000
     20       0.4649      2.00000
     21       0.7451      2.00000
     22       0.9052      2.00000
     23       1.0877      2.00000
     24       1.2999      2.00000
     25       1.4893      2.00000
     26       1.5611      2.00000
     27       1.7838      2.00000
     28       1.9278      2.00000
     29       2.0359      2.00000
     30       2.4381      2.00000
     31       2.4569      2.00000
     32       2.7488      2.00000
     33       8.2976      0.00000
     34       8.7745      0.00000
     35       9.1747      0.00000
     36       9.4629      0.00000
     37       9.7323      0.00000
     38       9.9856      0.00000
     39      10.3783      0.00000
     40      10.5550      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
 -5.637   0.003   0.002  -0.006   0.005  -7.049   0.004   0.003
  0.003  -5.638   0.002   0.003   0.003   0.004  -7.049   0.003
  0.002   0.002  -5.638  -0.003  -0.002   0.003   0.003  -7.049
 -0.006   0.003  -0.003  -5.638   0.000  -0.007   0.003  -0.005
  0.005   0.003  -0.002   0.000  -5.624   0.007   0.004  -0.003
 -7.049   0.004   0.003  -0.007   0.007  -8.796   0.005   0.004
  0.004  -7.049   0.003   0.003   0.004   0.005  -8.795   0.004
  0.003   0.003  -7.049  -0.005  -0.003   0.004   0.004  -8.795
 -0.007   0.003  -0.005  -7.050   0.000  -0.010   0.005  -0.006
  0.007   0.004  -0.003   0.000  -7.032   0.009   0.006  -0.004
 -0.000   0.004   0.003  -0.001  -0.002  -0.000   0.006   0.004
 -0.001   0.007   0.006  -0.002  -0.004  -0.001   0.009   0.007
 -0.025  -0.039  -0.068  -0.020  -0.072  -0.032  -0.048  -0.084
 -0.020   0.036  -0.050  -0.029   0.020  -0.025   0.046  -0.062
  0.082  -0.020   0.000   0.001  -0.004   0.102  -0.025   0.001
  0.035   0.054   0.094   0.027   0.101   0.044   0.067   0.117
  0.027  -0.052   0.070   0.039  -0.026   0.033  -0.067   0.087
 -0.115   0.027  -0.000   0.001   0.004  -0.143   0.033  -0.001
 total augmentation occupancy for first ion, spin component:           1
 13.374  -1.362  -1.356   1.003  -3.323  -8.687   0.909   0.890  -0.670   2.218   0.035  -0.051   0.104   0.316  -0.355   0.001
 -1.362   9.145  -2.689  -1.553   0.194   0.909  -5.876   1.767   1.044  -0.155  -0.127   0.006   0.289   0.159   0.346   0.006
 -1.356  -2.689   7.893   1.945   0.721   0.891   1.765  -5.017  -1.297  -0.483   0.038  -0.168   0.447   0.287   0.111   0.008
  1.003  -1.553   1.945  10.811   0.201  -0.668   1.043  -1.295  -6.970  -0.123   0.042  -0.027   0.335   0.253  -0.313   0.003
 -3.323   0.194   0.721   0.201   5.705   2.219  -0.154  -0.487  -0.127  -3.589   0.108  -0.072   0.258  -0.295   0.014   0.009
 -8.687   0.909   0.891  -0.668   2.219   5.686  -0.611  -0.591   0.450  -1.492  -0.018   0.031  -0.061  -0.209   0.218  -0.000
  0.909  -5.876   1.765   1.043  -0.154  -0.611   3.803  -1.171  -0.706   0.118   0.085  -0.002  -0.186  -0.108  -0.225  -0.004
  0.890   1.767  -5.017  -1.295  -0.487  -0.591  -1.171   3.212   0.872   0.327  -0.015   0.102  -0.282  -0.178  -0.073  -0.006
 -0.670   1.044  -1.297  -6.970  -0.127   0.450  -0.706   0.872   4.526   0.078  -0.030   0.022  -0.219  -0.166   0.206  -0.002
  2.218  -0.155  -0.483  -0.123  -3.589  -1.492   0.118   0.327   0.078   2.270  -0.061   0.041  -0.160   0.194  -0.013  -0.006
  0.035  -0.127   0.038   0.042   0.108  -0.018   0.085  -0.015  -0.030  -0.061   0.765  -0.651   0.167  -0.063  -0.035  -0.004
 -0.051   0.006  -0.168  -0.027  -0.072   0.031  -0.002   0.102   0.022   0.041  -0.651   0.900  -0.151   0.051   0.040   0.004
  0.104   0.289   0.447   0.335   0.258  -0.061  -0.186  -0.282  -0.219  -0.160   0.167  -0.151   0.486  -0.020  -0.001   0.000
  0.316   0.159   0.287   0.253  -0.295  -0.209  -0.108  -0.178  -0.166   0.194  -0.063   0.051  -0.020   0.448   0.002   0.000
 -0.355   0.346   0.111  -0.313   0.014   0.218  -0.225  -0.073   0.206  -0.013  -0.035   0.040  -0.001   0.002   0.489   0.000
  0.001   0.006   0.008   0.003   0.009  -0.000  -0.004  -0.006  -0.002  -0.006  -0.004   0.004   0.000   0.000   0.000   0.000
  0.003   0.004   0.008   0.008  -0.005  -0.002  -0.003  -0.005  -0.005   0.004   0.000   0.001   0.000   0.003  -0.000  -0.000
 -0.004  -0.000   0.003  -0.003  -0.004   0.003  -0.001  -0.002   0.003   0.002   0.002  -0.003  -0.000  -0.000  -0.000  -0.000


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


    CHARGE:  cpu time    0.0420: real time    0.0421
    FORLOC:  cpu time    0.0030: real time    0.0030
    FORNL :  cpu time    0.0586: real time    0.0587
    STRESS:  cpu time    0.9131: real time    0.9156
    FORCOR:  cpu time    0.0481: real time    0.0482
    FORHAR:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   250.74326   250.74326   250.74326
  Ewald   -1055.27209 -1034.16546 -1038.01866    -0.00000   -84.24052    -0.00000
  Hartree   350.42267   370.68719   376.41552    -0.00000   -27.12655    -0.00000
  E(xc)    -330.58570  -330.60195  -328.80056     0.00050     0.88264    -0.01525
  Local    -323.37603  -362.78994  -367.32303    -0.00000   110.74718     0.00000
  n-local  -153.29953  -153.16060  -161.58365    -0.15842    -2.15646    -0.05629
  augment    61.64658    61.46696    62.57536     0.00000     0.08698    -0.00000
  Kinetic  1205.82756  1203.86508  1211.74228    -0.02494     1.44679    -0.45573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.10673     6.04454     5.75052     0.00000    -0.35995     0.00000
  in kB      74.37247    73.61505    70.03429     0.00000    -4.38372     0.00000
  external pressure =       72.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      131.55
      direct lattice vectors                 reciprocal lattice vectors
     5.091731935  0.000000000  0.000000000     0.196396828  0.000000000  0.000000000
     0.000000000  5.023921826 -0.000079481     0.000000000  0.199047158 -0.033173094
     0.000000000  0.857092558  5.142777331     0.000000000  0.000003076  0.194446949

  length of vectors
     5.091731935  5.023921826  5.213709459     0.196396828  0.201792531  0.194446949


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.891E+01 -.225E+01 0.133E+02   -.866E+01 0.922E+00 -.126E+02   -.413E+00 0.174E+01 -.975E+00   -.419E-04 0.227E-03 -.412E-04
   0.891E+01 0.225E+01 -.133E+02   -.866E+01 -.922E+00 0.126E+02   -.413E+00 -.174E+01 0.975E+00   -.419E-04 -.227E-03 0.412E-04
   -.891E+01 -.225E+01 0.133E+02   0.866E+01 0.922E+00 -.126E+02   0.413E+00 0.174E+01 -.975E+00   0.419E-04 0.227E-03 -.412E-04
   -.891E+01 0.225E+01 -.133E+02   0.866E+01 -.922E+00 0.126E+02   0.413E+00 -.174E+01 0.975E+00   0.419E-04 -.227E-03 0.412E-04
   -.958E+01 -.269E+02 0.452E+01   0.938E+01 0.322E+02 -.327E+01   0.190E+00 -.523E+01 -.121E+01   -.228E-04 -.408E-03 -.761E-04
   -.958E+01 0.269E+02 -.452E+01   0.938E+01 -.322E+02 0.327E+01   0.190E+00 0.523E+01 0.121E+01   -.228E-04 0.408E-03 0.761E-04
   0.101E+02 0.117E+02 -.232E+02   -.105E+02 -.129E+02 0.266E+02   0.407E+00 0.113E+01 -.334E+01   0.261E-04 0.914E-04 -.324E-03
   0.101E+02 -.117E+02 0.232E+02   -.105E+02 0.129E+02 -.266E+02   0.407E+00 -.113E+01 0.334E+01   0.261E-04 -.914E-04 0.324E-03
   -.101E+02 -.117E+02 0.232E+02   0.105E+02 0.129E+02 -.266E+02   -.407E+00 -.113E+01 0.334E+01   -.261E-04 -.914E-04 0.324E-03
   -.101E+02 0.117E+02 -.232E+02   0.105E+02 -.129E+02 0.266E+02   -.407E+00 0.113E+01 -.334E+01   -.261E-04 0.914E-04 -.324E-03
   0.958E+01 -.269E+02 0.452E+01   -.938E+01 0.322E+02 -.327E+01   -.190E+00 -.523E+01 -.121E+01   0.228E-04 -.408E-03 -.761E-04
   0.958E+01 0.269E+02 -.452E+01   -.938E+01 -.322E+02 0.327E+01   -.190E+00 0.523E+01 0.121E+01   0.228E-04 0.408E-03 0.761E-04
 -----------------------------------------------------------------------------------------------
   0.168E-09 -.542E-09 -.330E-09   0.160E-13 -.711E-14 0.124E-13   0.833E-16 0.888E-15 -.222E-15   -.508E-13 -.332E-13 0.217E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.76422      4.14748      1.50037        -0.059786      0.151222     -0.085196
      0.21835      1.30499      1.07094        -0.059786     -0.151222      0.085196
      4.87338      4.57603      4.07176         0.059786      0.151222     -0.085196
      2.32752      1.73353      3.64233         0.059786     -0.151222      0.085196
      3.85655      0.67027      2.45893        -0.008711      0.112966      0.037362
      1.31069      4.78220      0.11238        -0.008711     -0.112966     -0.037362
      4.23542      2.98966      0.79342        -0.000366     -0.030820      0.075334
      1.68956      2.46281      1.77789        -0.000366      0.030820     -0.075334
      0.85631      2.89135      4.34928         0.000366      0.030820     -0.075334
      3.40218      3.41821      3.36480         0.000366     -0.030820      0.075334
      3.78104      1.09881      5.03032         0.008711      0.112966      0.037362
      1.23518      5.21075      2.68377         0.008711     -0.112966     -0.037362
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -347.81221934 eV

  energy  without entropy=     -347.81221934  energy(sigma->0) =     -347.81221934



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


    POTLOK:  cpu time    0.0643: real time    0.0645


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


     LOOP+:  cpu time    7.7989: real time    8.2230
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    36758. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1290. kBytes
   fftplans  :       1345. kBytes
   grid      :       2665. kBytes
   one-center:         31. kBytes
   wavefun   :       1427. kBytes



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

                  Total CPU time used (sec):        8.418
                            User time (sec):        8.380
                          System time (sec):        0.038
                         Elapsed time (sec):        9.289

                   Maximum memory used (kb):       53124.
                   Average memory used (kb):           0.

                          Minor page faults:        13771
                          Major page faults:            0
                 Voluntary context switches:          274
