 vasp.5.3.5 31Mar14 (build Jul 23 2014 14:06:12) complex

 executed on             LinuxIFC date 2016.03.08  15:45:32
 running on   24 total cores
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   24 groups


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


 INCAR:
 POTCAR:    PAW In_d 11Feb1998
 POTCAR:    PAW As 15Mar2012

 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW In_d 11Feb1998
   VRHFIN =In: s2p1
   LEXCH  = CA
   EATOM  =  1579.9794 eV,  116.1252 Ry

   TITEL  = PAW In_d 11Feb1998
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    2.200    partial core radius
   POMASS =  114.820; ZVAL   =   13.000    mass and valenz
   RCORE  =    2.500    outmost cutoff radius
   RWIGS  =    3.170; RWIGS  =    1.677    wigner-seitz radius (au A)
   ENMAX  =  239.196; ENMIN  =  179.397 eV
   ICORE  =        3    local potential
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  449.704
   DEXC   =    0.000
   RMAX   =    2.552    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    2.630    radius for radial grids
   RDEPT  =    2.023    core radius for aug-charge

   Atomic configuration
   12 entries
     n  l   j            E        occ.
     1  0  0.50    -27589.7837   2.0000
     2  0  0.50     -4136.3979   2.0000
     2  1  1.50     -3718.7207   6.0000
     3  0  0.50      -784.7368   2.0000
     3  1  1.50      -647.3912   6.0000
     3  2  2.50      -432.7327  10.0000
     4  0  0.50      -119.0564   2.0000
     4  1  1.50       -77.8989   6.0000
     4  2  2.50       -18.7494  10.0000
     5  0  0.50        -8.4628   2.0000
     5  1  0.50        -2.7047   1.0000
     4  3  2.50        -2.7212   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     2    -18.7494033     23  2.500
     2     -1.3605826     23  2.500
     0     -8.4627526     23  2.500
     0     -6.4431378     23  2.500
     1     -2.7046683     23  2.500
     1      2.9289940     23  2.500
     3     -1.3605826      7  2.500
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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 As 15Mar2012
   VRHFIN =As: s2p3
   LEXCH  = CA
   EATOM  =   171.6694 eV,   12.6173 Ry

   TITEL  = PAW As 15Mar2012
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.900    partial core radius
   POMASS =   74.922; ZVAL   =    5.000    mass and valenz
   RCORE  =    2.100    outmost cutoff radius
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)
   ENMAX  =  208.870; ENMIN  =  156.653 eV
   ICORE  =        3    local potential
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  462.758
   DEXC   =    0.000
   RMAX   =    2.144    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    2.140    radius for radial grids
   RDEPT  =    1.941    core radius for aug-charge

   Atomic configuration
   10 entries
     n  l   j            E        occ.
     1  0  0.50    -11659.1331   2.0000
     2  0  0.50     -1480.5455   2.0000
     2  1  1.50     -1300.8395   6.0000
     3  0  0.50      -189.0128   2.0000
     3  1  1.50      -133.2331   6.0000
     3  2  2.50       -40.9396  10.0000
     4  0  0.50       -14.6732   2.0000
     4  1  0.50        -5.3484   3.0000
     4  2  1.50        -5.4423   0.0000
     4  3  2.50        -5.4423   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     0    -14.6731860     23  2.100
     0    -12.1858709     23  2.100
     1     -5.3484093     23  2.100
     1     27.2116520     23  2.100
     2     -5.4423304     23  2.100
     3     -1.3605826      7  2.100
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13

  PAW In_d 11Feb1998                    :
 energy of atom  1       EATOM=-1579.9794
 kinetic energy error for atom=    0.0451 (will be added to EATOM!!)
  PAW As 15Mar2012                      :
 energy of atom  2       EATOM= -171.6694
 kinetic energy error for atom=    0.0024 (will be added to EATOM!!)


 POSCAR: In As
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        2
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   5 2.62   6 2.62   7 2.62   8 2.62
   2  0.000  0.500  0.500-   5 2.62   6 2.62   7 2.62   8 2.62
   3  0.500  0.000  0.500-   5 2.62   6 2.62   7 2.62   8 2.62
   4  0.500  0.500  0.000-   5 2.62   6 2.62   7 2.62   8 2.62
   5  0.750  0.750  0.250-   1 2.62   2 2.62   3 2.62   4 2.62
   6  0.750  0.250  0.750-   1 2.62   2 2.62   3 2.62   4 2.62
   7  0.250  0.750  0.750-   1 2.62   2 2.62   3 2.62   4 2.62
   8  0.250  0.250  0.250-   1 2.62   2 2.62   3 2.62   4 2.62

  LATTYP: Found a simple cubic cell.
 ALAT       =     6.0583600000

  Lattice vectors:

 A1 = (   6.0583600000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   6.0583600000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   6.0583600000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:

  LATTYP: Found a face centered cubic cell.
 ALAT       =     6.0583600000

  Lattice vectors:

 A1 = (   3.0291800000,   3.0291800000,   0.0000000000)
 A2 = (   3.0291800000,  -0.0000000000,  -3.0291800000)
 A3 = (   0.0000000000,   3.0291800000,  -3.0291800000)

   4 primitive cells build up your supercell.


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


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


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:

  LATTYP: Found a face centered cubic cell.
 ALAT       =     6.0583600000

  Lattice vectors:

 A1 = (   3.0291800000,   3.0291800000,   0.0000000000)
 A2 = (   3.0291800000,  -0.0000000000,  -3.0291800000)
 A3 = (   0.0000000000,   3.0291800000,  -3.0291800000)

   4 primitive cells build up your supercell.


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


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


The dynamic configuration has the point symmetry T_d .


 KPOINTS: Automatic mesh

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   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000    -0.707107    -0.707107     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    9     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   13     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   14     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   15     1.000000   180.000000     1.000000    -0.000000    -0.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000    -0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     1.000000     0.000000    -0.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     0.000000     1.000000    -0.000000     0.000000     0.000000     0.000000
   21     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   24    -1.000000   180.000000    -0.707107     0.000000     0.707107     0.000000     0.000000     0.000000

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

 Found     10 irreducible k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.250000  0.250000  0.000000     12.000000
  0.500000  0.250000 -0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.250000  0.250000  0.250000      8.000000
  0.500000  0.250000  0.250000     12.000000
  0.500000  0.500000  0.250000      6.000000
  0.500000  0.500000  0.500000      1.000000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.041265 -0.000000 -0.000000      6.000000
  0.082531 -0.000000 -0.000000      3.000000
  0.041265  0.041265 -0.000000     12.000000
  0.082531  0.041265 -0.000000     12.000000
  0.082531  0.082531 -0.000000      3.000000
  0.041265  0.041265  0.041265      8.000000
  0.082531  0.041265  0.041265     12.000000
  0.082531  0.082531  0.041265      6.000000
  0.082531  0.082531  0.082531      1.000000


 Subroutine IBZKPT_HF returns following result:
 ==============================================

 Found     64 k-points in 1st BZ
 the following     64 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000       1 t-inv F
  0.250000  0.000000  0.000000       2 t-inv F
  0.500000  0.000000  0.000000       3 t-inv F
  0.250000  0.250000  0.000000       4 t-inv F
  0.500000  0.250000 -0.000000       5 t-inv F
  0.500000  0.500000  0.000000       6 t-inv F
  0.250000  0.250000  0.250000       7 t-inv F
  0.500000  0.250000  0.250000       8 t-inv F
  0.500000  0.500000  0.250000       9 t-inv F
  0.500000  0.500000  0.500000      10 t-inv F
  0.000000  0.250000  0.000000       2 t-inv F
  0.000000  0.000000  0.250000       2 t-inv F
  0.000000 -0.250000  0.000000       2 t-inv F
  0.000000  0.000000 -0.250000       2 t-inv F
 -0.250000  0.000000  0.000000       2 t-inv F
  0.000000  0.500000  0.000000       3 t-inv F
  0.000000  0.000000  0.500000       3 t-inv F
  0.000000  0.250000  0.250000       4 t-inv F
  0.250000  0.000000  0.250000       4 t-inv F
  0.250000 -0.250000  0.000000       4 t-inv F
  0.250000  0.000000 -0.250000       4 t-inv F
  0.000000 -0.250000 -0.250000       4 t-inv F
 -0.250000 -0.250000  0.000000       4 t-inv F
  0.000000 -0.250000  0.250000       4 t-inv F
 -0.250000  0.000000  0.250000       4 t-inv F
 -0.250000  0.250000  0.000000       4 t-inv F
 -0.250000  0.000000 -0.250000       4 t-inv F
  0.000000  0.250000 -0.250000       4 t-inv F
 -0.000000  0.500000  0.250000       5 t-inv F
  0.250000 -0.000000  0.500000       5 t-inv F
  0.250000 -0.500000  0.000000       5 t-inv F
  0.500000  0.000000 -0.250000       5 t-inv F
 -0.000000 -0.250000 -0.500000       5 t-inv F
 -0.500000 -0.250000 -0.000000       5 t-inv F
 -0.250000  0.000000  0.500000       5 t-inv F
 -0.250000  0.500000  0.000000       5 t-inv F
  0.000000  0.250000 -0.500000       5 t-inv F
 -0.000000 -0.500000 -0.250000       5 t-inv F
 -0.500000  0.000000  0.250000       5 t-inv F
  0.000000  0.500000  0.500000       6 t-inv F
  0.500000  0.000000  0.500000       6 t-inv F
  0.250000 -0.250000 -0.250000       7 t-inv F
 -0.250000 -0.250000  0.250000       7 t-inv F
 -0.250000  0.250000 -0.250000       7 t-inv F
  0.250000  0.500000  0.250000       8 t-inv F
  0.250000  0.250000  0.500000       8 t-inv F
  0.250000 -0.500000 -0.250000       8 t-inv F
  0.500000 -0.250000 -0.250000       8 t-inv F
  0.250000 -0.250000 -0.500000       8 t-inv F
 -0.500000 -0.250000  0.250000       8 t-inv F
 -0.250000 -0.500000  0.250000       8 t-inv F
 -0.250000 -0.250000  0.500000       8 t-inv F
 -0.250000  0.500000 -0.250000       8 t-inv F
 -0.500000  0.250000 -0.250000       8 t-inv F
 -0.250000  0.250000 -0.500000       8 t-inv F
  0.250000  0.500000  0.500000       9 t-inv F
  0.500000  0.250000  0.500000       9 t-inv F
  0.500000 -0.500000 -0.250000       9 t-inv F
  0.500000 -0.250000 -0.500000       9 t-inv F
 -0.250000 -0.500000  0.500000       9 t-inv F
 -0.250000 -0.250000 -0.250000       7 t-inv T
 -0.250000  0.250000  0.250000       7 t-inv T
  0.250000  0.250000 -0.250000       7 t-inv T
  0.250000 -0.250000  0.250000       7 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4463
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               4   4
 NGX,Y,Z   is equivalent  to a cutoff of   7.68,  7.68,  7.68 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  15.37, 15.37, 15.37 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    25 NGY =   25 NGZ =   25
 SYSTEM =  unknown system
 POSCAR =  In As

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =     11    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  =  280.0 eV  20.58 Ry    4.54 a.u.   8.27  8.27  8.27*2*pi/ulx,y,z
   ENINI  =  280.0     initial cutoff
   ENAUG  =  462.8 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps
   EDIFF  = 0.1E-04   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  = F    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 = 0.1E-03   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.839E-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 = 114.82 74.92
  Ionic Valenz
   ZVAL   =  13.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights
   VCA    =   1.00  1.00
   NELECT =      72.0000    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 =  0.52E-07  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.80       187.57
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.124166  2.124366 17.194363  1.263750
  Thomas-Fermi vector in A             =   2.260837

 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    NO    GGA type
   LEXCH   =     2    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential remain constant 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
 no mixing
 using additional bands           12
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces
   (improved forces if not selfconsistent)
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      280.00
  volume of cell :      222.36
      direct lattice vectors                 reciprocal lattice vectors
     6.058360000  0.000000000  0.000000000     0.165061172 -0.000000000 -0.000000000
     0.000000000  6.058360000  0.000000000     0.000000000  0.165061172 -0.000000000
     0.000000000  0.000000000  6.058360000     0.000000000  0.000000000  0.165061172

  length of vectors
     6.058360000  6.058360000  6.058360000     0.165061172  0.165061172  0.165061172



 old parameters found on file WAVECAR:
  energy-cutoff  :      280.00
  volume of cell :      222.36
      direct lattice vectors                 reciprocal lattice vectors
     6.058360000  0.000000000  0.000000000     0.165061172 -0.000000000 -0.000000000
     0.000000000  6.058360000  0.000000000     0.000000000  0.165061172 -0.000000000
     0.000000000  0.000000000  6.058360000     0.000000000  0.000000000  0.165061172

  length of vectors


 k-points in units of 2pi/SCALE and weight: Automatic mesh
   0.00000000  0.00000000  0.00000000       0.016
   0.04126529 -0.00000000 -0.00000000       0.094
   0.08253059 -0.00000000 -0.00000000       0.047
   0.04126529  0.04126529 -0.00000000       0.188
   0.08253059  0.04126529 -0.00000000       0.188
   0.08253059  0.08253059 -0.00000000       0.047
   0.04126529  0.04126529  0.04126529       0.125
   0.08253059  0.04126529  0.04126529       0.188
   0.08253059  0.08253059  0.04126529       0.094
   0.08253059  0.08253059  0.08253059       0.016

 k-points in reciprocal lattice and weights: Automatic mesh
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.094
   0.50000000  0.00000000  0.00000000       0.047
   0.25000000  0.25000000  0.00000000       0.188
   0.50000000  0.25000000 -0.00000000       0.188
   0.50000000  0.50000000  0.00000000       0.047
   0.25000000  0.25000000  0.25000000       0.125
   0.50000000  0.25000000  0.25000000       0.188
   0.50000000  0.50000000  0.25000000       0.094
   0.50000000  0.50000000  0.50000000       0.016

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

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  3.02918000  3.02918000
   3.02918000  0.00000000  3.02918000
   3.02918000  3.02918000  0.00000000
   4.54377000  4.54377000  1.51459000
   4.54377000  1.51459000  4.54377000
   1.51459000  4.54377000  4.54377000
   1.51459000  1.51459000  1.51459000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    2373
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    2373
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    2392
 k-point  4 :   0.2500 0.2500 0.0000  plane waves:    2352
 k-point  5 :   0.5000 0.2500-0.0000  plane waves:    2366
 k-point  6 :   0.5000 0.5000 0.0000  plane waves:    2360
 k-point  7 :   0.2500 0.2500 0.2500  plane waves:    2383
 k-point  8 :   0.5000 0.2500 0.2500  plane waves:    2360
 k-point  9 :   0.5000 0.5000 0.2500  plane waves:    2356
 k-point 10 :   0.5000 0.5000 0.5000  plane waves:    2320

 maximum and minimum number of plane-waves per node :      2392     2320

 maximum number of plane-waves:      2392
 maximum index in each direction:
   IXMAX=    8   IYMAX=    8   IZMAX=    8
   IXMIN=   -8   IYMIN=   -8   IZMIN=   -8

 WARNING: aliasing errors must be expected set NGX to  34 to avoid them
 WARNING: aliasing errors must be expected set NGY to  34 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  34 to avoid them
 aliasing errors are usually negligible using standard VASP parameters
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    40538. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       7219. kBytes
   fftplans  :        776. kBytes
   grid      :       1605. kBytes
   one-center:        124. kBytes
   wavefun   :        814. kBytes

     INWAV:  cpu time    0.14: real time    0.14
 initial charge density was supplied:
 number of electron      72.0000162 magnetization
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          414 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.293
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.01: real time    0.01
    SETDIJ:  cpu time    0.00: real time    0.00
     EDDAV:  cpu time    0.65: real time    0.67
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.66: real time    0.69

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.3609677E+02  (-0.7967254E-04)
 number of electron      72.0000162 magnetization
 augmentation part       72.0000162 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.09218016
  Ewald energy   TEWEN  =     -4723.81431873
  -Hartree energ DENC   =     -2272.51973026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       124.00184003
  PAW double counting   =      9265.98528362    -9162.30597326
  entropy T*S    EENTRO =        -0.00120517
  eigenvalues    EBANDS =      -416.94016579
  atomic energy  EATOM  =      7006.40531930
  ---------------------------------------------------
  free energy    TOTEN  =       -36.09677011 eV

  energy without entropy =      -36.09556493  energy(sigma->0) =      -36.09616752


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




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


     EDDAV:  cpu time    0.56: real time    0.56
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.57: real time    0.57

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1417568E-05  (-0.1417342E-05)
 number of electron      72.0000162 magnetization
 augmentation part       72.0000162 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.09218016
  Ewald energy   TEWEN  =     -4723.81431873
  -Hartree energ DENC   =     -2272.51973026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       124.00184003
  PAW double counting   =      9265.98528362    -9162.30597326
  entropy T*S    EENTRO =        -0.00120517
  eigenvalues    EBANDS =      -416.94016721
  atomic energy  EATOM  =      7006.40531930
  ---------------------------------------------------
  free energy    TOTEN  =       -36.09677152 eV

  energy without entropy =      -36.09556635  energy(sigma->0) =      -36.09616894


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




 average (electrostatic) potential at core
  the test charge radii are     1.0774  1.0621
  (the norm of the test charge is              1.0000)
       1 -96.1244       2 -96.1244       3 -96.1244       4 -96.1244       5 -53.1665
       6 -53.1665       7 -53.1665       8 -53.1665



 E-fermi :   4.2963     XC(G=0):  -9.3887     alpha+bet :-10.0439


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1     -10.2237      2.00000
      2     -10.2237      2.00000
      3     -10.2237      2.00000
      4     -10.0377      2.00000
      5     -10.0377      2.00000
      6     -10.0377      2.00000
      7      -9.9563      2.00000
      8      -9.9563      2.00000
      9      -9.9563      2.00000
     10      -9.9563      2.00000
     11      -9.9563      2.00000
     12      -9.9563      2.00000
     13      -9.9473      2.00000
     14      -9.9473      2.00000
     15      -9.9473      2.00000
     16      -9.9085      2.00000
     17      -9.9085      2.00000
     18      -9.8856      2.00000
     19      -9.8856      2.00000
     20      -9.8856      2.00000
     21      -7.5982      2.00000
     22      -5.5930      2.00000
     23      -5.5930      2.00000
     24      -5.5930      2.00000
     25      -1.6139      2.00000
     26      -1.6139      2.00000
     27      -1.6139      2.00000
     28       1.9526      2.00000
     29       1.9526      2.00000
     30       1.9526      2.00000
     31       1.9526      2.00000
     32       1.9526      2.00000
     33       1.9526      2.00000
     34       3.8555      2.00000
     35       4.2811      1.33333
     36       4.2811      1.33333
     37       4.2811      1.33333
     38       5.7109      0.00000
     39       5.7109      0.00000
     40       5.7109      0.00000
     41       6.2361      0.00000
     42       6.2361      0.00000
     43       6.2361      0.00000
     44       8.1000      0.00000
     45       8.1000      0.00000
     46       8.1000      0.00000
     47      11.5409      0.00000
     48      13.2463      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation
      1     -10.2128      2.00000
      2     -10.2128      2.00000
      3     -10.2010      2.00000
      4     -10.0710      2.00000
      5     -10.0260      2.00000
      6     -10.0260      2.00000
      7      -9.9717      2.00000
      8      -9.9717      2.00000
      9      -9.9688      2.00000
     10      -9.9688      2.00000
     11      -9.9608      2.00000
     12      -9.9608      2.00000
     13      -9.9408      2.00000
     14      -9.9366      2.00000
     15      -9.9366      2.00000
     16      -9.9129      2.00000
     17      -9.9050      2.00000
     18      -9.8914      2.00000
     19      -9.8914      2.00000
     20      -9.8890      2.00000
     21      -7.3836      2.00000
     22      -6.0286      2.00000
     23      -5.5674      2.00000
     24      -5.5674      2.00000
     25      -1.5484      2.00000
     26      -1.5484      2.00000
     27      -0.9451      2.00000
     28       1.6145      2.00000
     29       1.6145      2.00000
     30       1.6444      2.00000
     31       1.6444      2.00000
     32       2.1882      2.00000
     33       2.1882      2.00000
     34       2.2228      2.00000
     35       3.7473      2.00000
     36       3.7473      2.00000
     37       5.8642      0.00000
     38       5.8836      0.00000
     39       6.5650      0.00000
     40       6.6463      0.00000
     41       6.6463      0.00000
     42       7.0877      0.00000
     43       7.0877      0.00000
     44       7.3999      0.00000
     45       8.8601      0.00000
     46       8.8601      0.00000
     47      11.4812      0.00000
     48      11.4812      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation
      1     -10.2004      2.00000
      2     -10.2004      2.00000
      3     -10.1411      2.00000
      4     -10.1411      2.00000
      5      -9.9978      2.00000
      6      -9.9978      2.00000
      7      -9.9978      2.00000
      8      -9.9978      2.00000
      9      -9.9884      2.00000
     10      -9.9884      2.00000
     11      -9.9629      2.00000
     12      -9.9629      2.00000
     13      -9.9261      2.00000
     14      -9.9261      2.00000
     15      -9.9252      2.00000
     16      -9.9252      2.00000
     17      -9.9000      2.00000
     18      -9.9000      2.00000
     19      -9.8970      2.00000
     20      -9.8970      2.00000
     21      -6.7970      2.00000
     22      -6.7970      2.00000
     23      -5.5415      2.00000
     24      -5.5415      2.00000
     25      -1.4755      2.00000
     26      -1.4755      2.00000
     27       0.5079      2.00000
     28       0.5079      2.00000
     29       1.3182      2.00000
     30       1.3182      2.00000
     31       1.3936      2.00000
     32       1.3936      2.00000
     33       2.8491      2.00000
     34       2.8491      2.00000
     35       2.8491      2.00000
     36       2.8491      2.00000
     37       6.4343      0.00000
     38       6.4343      0.00000
     39       6.9294      0.00000
     40       6.9294      0.00000
     41       8.3864      0.00000
     42       8.3864      0.00000
     43       8.4834      0.00000
     44       8.4834      0.00000
     45       9.1334      0.00000
     46       9.1334      0.00000
     47      10.2381      0.00000
     48      10.2381      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation
      1     -10.2030      2.00000
      2     -10.1935      2.00000
      3     -10.1935      2.00000
      4     -10.0886      2.00000
      5     -10.0251      2.00000
      6     -10.0193      2.00000
      7      -9.9819      2.00000
      8      -9.9819      2.00000
      9      -9.9794      2.00000
     10      -9.9717      2.00000
     11      -9.9717      2.00000
     12      -9.9677      2.00000
     13      -9.9320      2.00000
     14      -9.9320      2.00000
     15      -9.9296      2.00000
     16      -9.9116      2.00000
     17      -9.9055      2.00000
     18      -9.8959      2.00000
     19      -9.8929      2.00000
     20      -9.8929      2.00000
     21      -7.1816      2.00000
     22      -5.9407      2.00000
     23      -5.9407      2.00000
     24      -5.6094      2.00000
     25      -1.4807      2.00000
     26      -1.0554      2.00000
     27      -1.0554      2.00000
     28       0.9946      2.00000
     29       1.3143      2.00000
     30       1.6877      2.00000
     31       1.6877      2.00000
     32       2.1654      2.00000
     33       2.1654      2.00000
     34       2.3269      2.00000
     35       3.1679      2.00000
     36       4.0360      2.00000
     37       5.9538      0.00000
     38       6.2774      0.00000
     39       6.8496      0.00000
     40       6.8496      0.00000
     41       7.2465      0.00000
     42       7.2465      0.00000
     43       8.1351      0.00000
     44       8.4481      0.00000
     45       8.5028      0.00000
     46       9.2374      0.00000
     47       9.9980      0.00000
     48       9.9980      0.00000

 k-point     5 :       0.5000    0.2500   -0.0000
  band No.  band energies     occupation
      1     -10.1885      2.00000
      2     -10.1885      2.00000
      3     -10.1433      2.00000
      4     -10.1433      2.00000
      5     -10.0038      2.00000
      6     -10.0038      2.00000
      7      -9.9991      2.00000
      8      -9.9991      2.00000
      9      -9.9932      2.00000
     10      -9.9932      2.00000
     11      -9.9735      2.00000
     12      -9.9735      2.00000
     13      -9.9203      2.00000
     14      -9.9203      2.00000
     15      -9.9197      2.00000
     16      -9.9197      2.00000
     17      -9.9020      2.00000
     18      -9.9020      2.00000
     19      -9.8989      2.00000
     20      -9.8989      2.00000
     21      -6.6348      2.00000
     22      -6.6348      2.00000
     23      -5.7521      2.00000
     24      -5.7521      2.00000
     25      -1.2942      2.00000
     26      -1.2942      2.00000
     27       0.0299      2.00000
     28       0.0299      2.00000
     29       1.0472      2.00000
     30       1.0472      2.00000
     31       2.2675      2.00000
     32       2.2675      2.00000
     33       2.3114      2.00000
     34       2.3114      2.00000
     35       3.1753      2.00000
     36       3.1753      2.00000
     37       6.9679      0.00000
     38       6.9679      0.00000
     39       7.3661      0.00000
     40       7.3661      0.00000
     41       7.4458      0.00000
     42       7.4458      0.00000
     43       8.8689      0.00000
     44       8.8689      0.00000
     45       9.2448      0.00000
     46       9.2448      0.00000
     47       9.3225      0.00000
     48       9.3225      0.00000

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation
      1     -10.1615      2.00000
      2     -10.1615      2.00000
      3     -10.1615      2.00000
      4     -10.1615      2.00000
      5      -9.9998      2.00000
      6      -9.9998      2.00000
      7      -9.9998      2.00000
      8      -9.9998      2.00000
      9      -9.9960      2.00000
     10      -9.9960      2.00000
     11      -9.9960      2.00000
     12      -9.9960      2.00000
     13      -9.9104      2.00000
     14      -9.9104      2.00000
     15      -9.9104      2.00000
     16      -9.9104      2.00000
     17      -9.9065      2.00000
     18      -9.9065      2.00000
     19      -9.9065      2.00000
     20      -9.9065      2.00000
     21      -6.2173      2.00000
     22      -6.2173      2.00000
     23      -6.2173      2.00000
     24      -6.2173      2.00000
     25      -0.7489      2.00000
     26      -0.7489      2.00000
     27      -0.7489      2.00000
     28      -0.7489      2.00000
     29       1.4357      2.00000
     30       1.4357      2.00000
     31       1.4357      2.00000
     32       1.4357      2.00000
     33       3.2329      2.00000
     34       3.2329      2.00000
     35       3.2329      2.00000
     36       3.2329      2.00000
     37       6.7508      0.00000
     38       6.7508      0.00000
     39       6.7508      0.00000
     40       6.7508      0.00000
     41       9.1618      0.00000
     42       9.1618      0.00000
     43       9.1618      0.00000
     44       9.1618      0.00000
     45       9.4807      0.00000
     46       9.4807      0.00000
     47       9.4807      0.00000
     48       9.4807      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation
      1     -10.1876      2.00000
      2     -10.1876      2.00000
      3     -10.1876      2.00000
      4     -10.1051      2.00000
      5     -10.0190      2.00000
      6     -10.0190      2.00000
      7      -9.9881      2.00000
      8      -9.9881      2.00000
      9      -9.9881      2.00000
     10      -9.9793      2.00000
     11      -9.9793      2.00000
     12      -9.9793      2.00000
     13      -9.9246      2.00000
     14      -9.9246      2.00000
     15      -9.9246      2.00000
     16      -9.9073      2.00000
     17      -9.9073      2.00000
     18      -9.8953      2.00000
     19      -9.8953      2.00000
     20      -9.8953      2.00000
     21      -6.9954      2.00000
     22      -5.9045      2.00000
     23      -5.9045      2.00000
     24      -5.9045      2.00000
     25      -1.2295      2.00000
     26      -1.2295      2.00000
     27      -1.2295      2.00000
     28       0.5186      2.00000
     29       1.5245      2.00000
     30       1.5245      2.00000
     31       1.5245      2.00000
     32       2.5231      2.00000
     33       2.5231      2.00000
     34       2.5231      2.00000
     35       3.7064      2.00000
     36       3.7064      2.00000
     37       5.3689      0.00000
     38       6.4427      0.00000
     39       6.4427      0.00000
     40       6.4427      0.00000
     41       8.3986      0.00000
     42       8.3986      0.00000
     43       8.3986      0.00000
     44       8.8167      0.00000
     45       8.8167      0.00000
     46       9.2977      0.00000
     47      10.0496      0.00000
     48      10.0496      0.00000

 k-point     8 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation
      1     -10.1811      2.00000
      2     -10.1811      2.00000
      3     -10.1478      2.00000
      4     -10.1478      2.00000
      5     -10.0066      2.00000
      6     -10.0066      2.00000
      7     -10.0016      2.00000
      8     -10.0016      2.00000
      9      -9.9974      2.00000
     10      -9.9974      2.00000
     11      -9.9838      2.00000
     12      -9.9838      2.00000
     13      -9.9145      2.00000
     14      -9.9145      2.00000
     15      -9.9140      2.00000
     16      -9.9140      2.00000
     17      -9.9011      2.00000
     18      -9.9011      2.00000
     19      -9.8990      2.00000
     20      -9.8990      2.00000
     21      -6.5001      2.00000
     22      -6.5001      2.00000
     23      -5.8672      2.00000
     24      -5.8672      2.00000
     25      -1.3951      2.00000
     26      -1.3951      2.00000
     27      -0.5238      2.00000
     28      -0.5238      2.00000
     29       1.5213      2.00000
     30       1.5213      2.00000
     31       2.6278      2.00000
     32       2.6278      2.00000
     33       2.7659      2.00000
     34       2.7659      2.00000
     35       3.0538      2.00000
     36       3.0538      2.00000
     37       6.1893      0.00000
     38       6.1893      0.00000
     39       6.9573      0.00000
     40       6.9573      0.00000
     41       8.2384      0.00000
     42       8.2384      0.00000
     43       8.2511      0.00000
     44       8.2511      0.00000
     45       9.6265      0.00000
     46       9.6265      0.00000
     47       9.8374      0.00000
     48       9.8375      0.00000

 k-point     9 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation
      1     -10.1631      2.00000
      2     -10.1631      2.00000
      3     -10.1631      2.00000
      4     -10.1631      2.00000
      5     -10.0029      2.00000
      6     -10.0029      2.00000
      7     -10.0029      2.00000
      8     -10.0029      2.00000
      9     -10.0010      2.00000
     10     -10.0010      2.00000
     11     -10.0010      2.00000
     12     -10.0010      2.00000
     13      -9.9053      2.00000
     14      -9.9053      2.00000
     15      -9.9053      2.00000
     16      -9.9053      2.00000
     17      -9.9035      2.00000
     18      -9.9035      2.00000
     19      -9.9035      2.00000
     20      -9.9035      2.00000
     21      -6.1755      2.00000
     22      -6.1755      2.00000
     23      -6.1755      2.00000
     24      -6.1755      2.00000
     25      -1.2026      2.00000
     26      -1.2026      2.00000
     27      -1.2026      2.00000
     28      -1.2026      2.00000
     29       2.2774      2.00000
     30       2.2774      2.00000
     31       2.2774      2.00000
     32       2.2774      2.00000
     33       3.2602      2.00000
     34       3.2602      2.00000
     35       3.2602      2.00000
     36       3.2602      2.00000
     37       6.0619      0.00000
     38       6.0619      0.00000
     39       6.0619      0.00000
     40       6.0619      0.00000
     41       8.6473      0.00000
     42       8.6473      0.00000
     43       8.6473      0.00000
     44       8.6473      0.00000
     45       9.2123      0.00000
     46       9.2123      0.00000
     47       9.2123      0.00000
     48       9.2123      0.00000

 k-point    10 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation
      1     -10.1648      2.00000
      2     -10.1648      2.00000
      3     -10.1648      2.00000
      4     -10.1648      2.00000
      5     -10.0056      2.00000
      6     -10.0056      2.00000
      7     -10.0056      2.00000
      8     -10.0056      2.00000
      9     -10.0056      2.00000
     10     -10.0056      2.00000
     11     -10.0056      2.00000
     12     -10.0056      2.00000
     13      -9.9006      2.00000
     14      -9.9006      2.00000
     15      -9.9006      2.00000
     16      -9.9006      2.00000
     17      -9.9006      2.00000
     18      -9.9006      2.00000
     19      -9.9006      2.00000
     20      -9.9006      2.00000
     21      -6.1319      2.00000
     22      -6.1319      2.00000
     23      -6.1319      2.00000
     24      -6.1319      2.00000
     25      -1.5301      2.00000
     26      -1.5301      2.00000
     27      -1.5301      2.00000
     28      -1.5301      2.00000
     29       3.2883      2.00000
     30       3.2883      2.00000
     31       3.2883      2.00000
     32       3.2883      2.00000
     33       3.2883      2.00000
     34       3.2883      2.00000
     35       3.2883      2.00000
     36       3.2883      2.00000
     37       5.0750      0.00000
     38       5.0750      0.00000
     39       5.0750      0.00000
     40       5.0750      0.00000
     41       8.8848      0.00000
     42       8.8848      0.00000
     43       8.8848      0.00000
     44       8.8848      0.00000
     45       8.8848      0.00000
     46       8.8848      0.00000
     47       8.8848      0.00000
     48       8.8848      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
-12.343   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   2.822   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000 -12.343   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   2.822   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000 -12.340   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.821   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000 -12.343   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000 -12.340   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  2.822   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   5.087   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   2.822   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   5.087   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   2.821   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   5.087   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   2.822   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   2.821   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.333   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.333   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.333   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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





 total charge

# of ion     s       p       d       tot
----------------------------------------
  1        0.866   0.738   9.874  11.478
  2        0.866   0.738   9.874  11.478
  3        0.866   0.738   9.874  11.478
  4        0.866   0.738   9.874  11.478
  5        1.231   1.559   0.022   2.812
  6        1.231   1.559   0.022   2.812
  7        1.231   1.559   0.022   2.812
  8        1.231   1.559   0.022   2.812
------------------------------------------------
tot        8.387   9.190  39.583  57.160

    CHARGE:  cpu time    0.03: real time    0.03
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.09: real time    0.09
    STRESS:  cpu time    0.41: real time    0.42
    FORCOR:  cpu time    0.01: real time    0.01
    FORHAR:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   143.09218   143.09218   143.09218
  Ewald   -1574.60687 -1574.60687 -1574.60687     0.00000     0.00000     0.00000
  Hartree   757.51249   757.51249   757.51249    -0.00000    -0.00000    -0.00000
  E(xc)    -334.13479  -334.13479  -334.13479     0.00000    -0.00000     0.00000
  Local    -526.39460  -526.39460  -526.39460     0.00000    -0.00000     0.00000
  n-local   327.06480   330.66047   326.75055    -1.77294    -1.66969    -0.68083
  augment   606.75259   606.75259   606.75259     0.00000     0.00000    -0.00000
  Kinetic   592.46007   602.71139   600.14665    -2.95092    -3.35570    -1.28932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.18103    -1.18103    -1.18103    -0.00000    -0.00000    -0.00000
  in kB      -8.50955    -8.50955    -8.50955    -0.00000    -0.00000    -0.00000
  external pressure =       -8.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      280.00
  volume of cell :      222.36
      direct lattice vectors                 reciprocal lattice vectors
     6.058360000  0.000000000  0.000000000     0.165061172 -0.000000000 -0.000000000
     0.000000000  6.058360000  0.000000000     0.000000000  0.165061172 -0.000000000
     0.000000000  0.000000000  6.058360000     0.000000000  0.000000000  0.165061172

  length of vectors
     6.058360000  6.058360000  6.058360000     0.165061172  0.165061172  0.165061172


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.766E-13 -.927E-14 -.693E-14   0.497E-13 0.000E+00 0.711E-14   0.320E-16 -.648E-16 0.243E-16   0.398E-13 0.236E-12 -.124E-12
   -.843E-13 0.107E-11 0.107E-11   0.497E-13 0.284E-13 0.000E+00   0.199E-16 -.865E-16 0.572E-16   0.455E-13 -.553E-12 -.182E-12
   0.102E-11 -.168E-13 0.573E-11   0.568E-13 0.000E+00 0.000E+00   0.476E-16 -.223E-16 0.156E-16   -.310E-12 -.121E-12 -.247E-12
   0.101E-11 0.574E-11 -.134E-13   0.426E-13 0.284E-13 -.711E-14   0.598E-16 -.236E-17 0.243E-16   -.298E-12 -.376E-12 -.874E-13
   0.146E-12 -.289E-12 0.170E-12   -.492E-13 -.140E-13 -.124E-14   0.108E-16 0.115E-17 -.199E-16   -.874E-13 0.122E-13 -.175E-13
   0.143E-12 0.181E-12 -.303E-12   -.492E-13 -.142E-13 0.392E-15   -.204E-16 0.592E-17 -.347E-17   0.193E-13 -.893E-14 0.313E-13
   0.135E-12 0.217E-13 0.164E-13   -.431E-13 -.144E-13 0.394E-15   0.424E-18 -.244E-16 -.104E-16   0.508E-13 0.342E-14 0.409E-14
   0.138E-12 0.724E-14 0.954E-15   -.431E-13 -.145E-13 0.367E-15   -.652E-17 -.231E-16 -.130E-16   -.173E-13 -.188E-13 -.403E-13
 -----------------------------------------------------------------------------------------------
   0.243E-11 0.671E-11 0.667E-11   0.143E-13 -.209E-15 -.846E-16   0.144E-15 -.216E-15 0.746E-16   -.557E-12 -.827E-12 -.663E-12


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.000000
      0.00000      3.02918      3.02918        -0.000000      0.000000      0.000000
      3.02918      0.00000      3.02918        -0.000000      0.000000     -0.000000
      3.02918      3.02918      0.00000         0.000000      0.000000     -0.000000
      4.54377      4.54377      1.51459         0.000000     -0.000000      0.000000
      4.54377      1.51459      4.54377         0.000000     -0.000000      0.000000
      1.51459      4.54377      4.54377         0.000000     -0.000000      0.000000
      1.51459      1.51459      1.51459         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.09677152 eV

  energy  without entropy=      -36.09556635  energy(sigma->0) =      -36.09616894



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


    POTLOK:  cpu time    0.01: real time    0.01


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


 writing wavefunctions
     LOOP+:  cpu time   18.24: real time   19.90
    4ORBIT:  cpu time    0.00: real time    0.00



 total charge

# of ion     s       p       d       tot
----------------------------------------
  1        0.866   0.738   9.874  11.478
  2        0.866   0.738   9.874  11.478
  3        0.866   0.738   9.874  11.478
  4        0.866   0.738   9.874  11.478
  5        1.231   1.559   0.022   2.812
  6        1.231   1.559   0.022   2.812
  7        1.231   1.559   0.022   2.812
  8        1.231   1.559   0.022   2.812
------------------------------------------------
tot        8.387   9.190  39.583  57.160


 total amount of memory used by VASP on root node    40538. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       7219. kBytes
   fftplans  :        776. kBytes
   grid      :       1605. kBytes
   one-center:        124. kBytes
   wavefun   :        814. kBytes



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

                  Total CPU time used (sec):       20.463
                            User time (sec):       11.266
                          System time (sec):        9.197
                         Elapsed time (sec):       22.518

                   Maximum memory used (kb):       95344.
                   Average memory used (kb):           0.

                          Minor page faults:        11153
                          Major page faults:            2
                 Voluntary context switches:         2065
