 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 30 2017 11:10:34) complex

 executed on    STALLO_VASP_5.4.4 date 2018.11.30  12:10:44
 running on   20 total cores
 distrk:  each k-point on   20 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   20 groups


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


 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001

 -----------------------------------------------------------------------------
|                                                                             |
|           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,   NCORE=1            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_PBE Si 05Jan2001
   VRHFIN =Si: s2p2
   LEXCH  = PE
   EATOM  =   103.0669 eV,    7.5752 Ry

   TITEL  = PAW_PBE Si 05Jan2001
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.500    partial core radius
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz
   RCORE  =    1.900    outmost cutoff radius
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)
   ENMAX  =  245.345; ENMIN  =  184.009 eV
   ICORE  =        2    local potential
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  322.069
   DEXC   =    0.000
   RMAX   =    1.950    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    1.993    radius for radial grids
   RDEPT  =    1.837    core radius for aug-charge

   Atomic configuration
    6 entries
     n  l   j            E        occ.
     1  0  0.50     -1785.8828   2.0000
     2  0  0.50      -139.4969   2.0000
     2  1  1.50       -95.5546   6.0000
     3  0  0.50       -10.8127   2.0000
     3  1  0.50        -4.0811   2.0000
     3  2  1.50        -4.0817   0.0000
   Description
     l       E           TYP  RCUT    TYP  RCUT
     0    -10.8127223     23  1.900
     0     -7.6451159     23  1.900
     1     -4.0811372     23  1.900
     1      2.4879257     23  1.900
     2     -4.0817478      7  1.900
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

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

  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0107 (will be added to EATOM!!)


 POSCAR: # Compound: Si2. Old comment: Si2
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.34   2 2.34   2 2.34   2 2.34
   2  0.250  0.250  0.250-   1 2.34   1 2.34   1 2.34   1 2.34

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4000000000

  Lattice vectors:

 A1 = (   2.7000000000,   0.0000000000,   2.7000000000)
 A2 = (   2.7000000000,   2.7000000000,   0.0000000000)
 A3 = (   0.0000000000,   2.7000000000,   2.7000000000)


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
 face centered cubic supercell.


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


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


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


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


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


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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



 KPOINTS: # No comment
  k-points in reciprocal lattice
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    -1.000000     0.000000    -0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     1.000000     0.000000     0.000000     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     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000     0.000000    -1.000000    -0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.707107    -0.000000     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    -0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   18    -1.000000    90.000000    -0.000000     1.000000     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     0.000000     1.000000     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    -0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   25    -1.000000     0.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   28     1.000000    90.000000    -1.000000     0.000000    -0.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.707107     0.000000     0.707107     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   33    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   34     1.000000    90.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000     0.000000    -1.000000    -0.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.707107     0.707107    -0.000000     0.250000     0.250000     0.250000
   37    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   39    -1.000000   180.000000    -0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.000000     0.707107     0.707107     0.250000     0.250000     0.250000
   42     1.000000    90.000000    -0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   43    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   44    -1.000000   180.000000    -0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   45    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   46     1.000000   180.000000    -0.707107     0.000000     0.707107     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.707107    -0.707107     0.000000     0.250000     0.250000     0.250000


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




 Dimension of arrays:
   k-points           NKPTS =     98   k-points in BZ     NKDIM =     98   number of bands    NBANDS=     20
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   2744
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2530
   dimension x,y,z NGX =    14 NGY =   14 NGZ =   14
   dimension x,y,z NGXF=    28 NGYF=   28 NGZF=   28
   support grid    NGXF=    28 NGYF=   28 NGZF=   28
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of   6.10,  6.10,  6.10 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  12.19, 12.19, 12.19 a.u.

 SYSTEM =  unknown system
 POSCAR =  # Compound: Si2. Old comment: Si2

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =     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  =  200.0 eV  14.70 Ry    3.83 a.u.   4.40  4.40  4.40*2*pi/ulx,y,z
   ENINI  =  200.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-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  =      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=  -0.333E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.10  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 =  0.13E-05  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.68       132.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.962493  1.818849 12.604348  0.926393
  Thomas-Fermi vector in A             =   2.091957

 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +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 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           16
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces
   (improved forces if not selfconsistent)
 use gradient corrections
 WARNING: stress and forces are not correct
  (second derivative of E(xc) not defined)
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


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


  energy-cutoff  :      200.00
  volume of cell :       39.37
      direct lattice vectors                 reciprocal lattice vectors
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150



 k-points in units of 2pi/SCALE and weight: # No comment
   0.00000000  0.00000000  0.00000000       0.010
  -0.00000000  0.00000000  0.00841751       0.010
  -0.00000000  0.00000000  0.01683502       0.010
  -0.00000000  0.00000000  0.02525253       0.010
   0.00000000 -0.00000000  0.03367003       0.010
  -0.00000000  0.00000000  0.04208754       0.010
  -0.00000000  0.00000000  0.05050505       0.010
  -0.00000000  0.00000000  0.05892256       0.010
   0.00000000 -0.00000000  0.06734007       0.010
  -0.00000000  0.00000000  0.07575758       0.010
   0.00000000 -0.00000000  0.08417508       0.010
   0.00000000  0.00000000  0.09259259       0.010
  -0.00000000  0.00000000  0.10101010       0.010
   0.00000000 -0.00000000  0.10942761       0.010
  -0.00000000  0.00000000  0.11784512       0.010
  -0.00000000  0.00000000  0.12626263       0.010
   0.00000000 -0.00000000  0.13468013       0.010
  -0.00000000  0.00000000  0.14309764       0.010
   0.00000000 -0.00000000  0.15151515       0.010
  -0.00000000  0.00000000  0.15993266       0.010
  -0.00000000  0.00000000  0.16835017       0.010
  -0.00000000  0.00000000  0.17676768       0.010
   0.00000000  0.00000000  0.18518519       0.010
   0.00661376  0.00661376  0.18518519       0.010
   0.01322751  0.01322751  0.18518519       0.010
   0.01984127  0.01984127  0.18518519       0.010
   0.02645503  0.02645503  0.18518519       0.010
   0.03306878  0.03306878  0.18518518       0.010
   0.03968254  0.03968254  0.18518519       0.010
   0.04629630  0.04629630  0.18518519       0.010
   0.00000000  0.13888889  0.13888889       0.010
   0.00000000  0.13285024  0.13285024       0.010
  -0.00000000  0.12681159  0.12681159       0.010
   0.00000000  0.12077295  0.12077295       0.010
   0.00000000  0.11473430  0.11473430       0.010
  -0.00000000  0.10869565  0.10869565       0.010
   0.00000000  0.10265700  0.10265700       0.010
   0.00000000  0.09661836  0.09661836       0.010
  -0.00000000  0.09057971  0.09057971       0.010
   0.00000000  0.08454106  0.08454106       0.010
   0.00000000  0.07850242  0.07850242       0.010
  -0.00000000  0.07246377  0.07246377       0.010
   0.00000000  0.06642512  0.06642512       0.010
  -0.00000000  0.06038647  0.06038647       0.010
  -0.00000000  0.05434783  0.05434783       0.010
   0.00000000  0.04830918  0.04830918       0.010
  -0.00000000  0.04227053  0.04227053       0.010
  -0.00000000  0.03623188  0.03623188       0.010
   0.00000000  0.03019324  0.03019324       0.010
  -0.00000000  0.02415459  0.02415459       0.010
  -0.00000000  0.01811594  0.01811594       0.010
   0.00000000  0.01207729  0.01207729       0.010
  -0.00000000  0.00603865  0.00603865       0.010
   0.00000000  0.00000000  0.00000000       0.010
   0.00487329  0.00487329  0.00487329       0.010
   0.00974659  0.00974659  0.00974659       0.010
   0.01461988  0.01461988  0.01461988       0.010
   0.01949318  0.01949318  0.01949318       0.010
   0.02436647  0.02436647  0.02436647       0.010
   0.02923977  0.02923977  0.02923977       0.010
   0.03411306  0.03411306  0.03411306       0.010
   0.03898635  0.03898635  0.03898635       0.010
   0.04385965  0.04385965  0.04385965       0.010
   0.04873294  0.04873294  0.04873294       0.010
   0.05360624  0.05360624  0.05360624       0.010
   0.05847953  0.05847953  0.05847953       0.010
   0.06335283  0.06335283  0.06335283       0.010
   0.06822612  0.06822612  0.06822612       0.010
   0.07309942  0.07309942  0.07309942       0.010
   0.07797271  0.07797271  0.07797271       0.010
   0.08284600  0.08284600  0.08284600       0.010
   0.08771930  0.08771930  0.08771930       0.010
   0.09259259  0.09259259  0.09259259       0.010
   0.08641975  0.09259259  0.09876543       0.010
   0.08024691  0.09259259  0.10493827       0.010
   0.07407407  0.09259259  0.11111111       0.010
   0.06790123  0.09259259  0.11728395       0.010
   0.06172840  0.09259259  0.12345679       0.010
   0.05555556  0.09259259  0.12962963       0.010
   0.04938272  0.09259259  0.13580247       0.010
   0.04320988  0.09259259  0.14197531       0.010
   0.03703704  0.09259259  0.14814815       0.010
   0.03086420  0.09259259  0.15432099       0.010
   0.02469136  0.09259259  0.16049383       0.010
   0.01851852  0.09259259  0.16666667       0.010
   0.01234568  0.09259259  0.17283951       0.010
   0.00617284  0.09259259  0.17901235       0.010
   0.00000000  0.09259259  0.18518519       0.010
  -0.00000000  0.08333333  0.18518519       0.010
   0.00000000  0.07407407  0.18518519       0.010
  -0.00000000  0.06481481  0.18518519       0.010
  -0.00000000  0.05555556  0.18518519       0.010
  -0.00000000  0.04629630  0.18518519       0.010
   0.00000000  0.03703704  0.18518519       0.010
   0.00000000  0.02777778  0.18518519       0.010
  -0.00000000  0.01851852  0.18518519       0.010
  -0.00000000  0.00925926  0.18518519       0.010
   0.00000000  0.00000000  0.18518519       0.010

 k-points in reciprocal lattice and weights: # No comment
   0.00000000  0.00000000  0.00000000       0.010
   0.02272727  0.00000000  0.02272727       0.010
   0.04545454  0.00000000  0.04545454       0.010
   0.06818182  0.00000000  0.06818182       0.010
   0.09090909  0.00000000  0.09090909       0.010
   0.11363636  0.00000000  0.11363636       0.010
   0.13636364  0.00000000  0.13636364       0.010
   0.15909091  0.00000000  0.15909091       0.010
   0.18181818  0.00000000  0.18181818       0.010
   0.20454545  0.00000000  0.20454545       0.010
   0.22727273  0.00000000  0.22727273       0.010
   0.25000000  0.00000000  0.25000000       0.010
   0.27272727  0.00000000  0.27272727       0.010
   0.29545455  0.00000000  0.29545455       0.010
   0.31818182  0.00000000  0.31818182       0.010
   0.34090909  0.00000000  0.34090909       0.010
   0.36363636  0.00000000  0.36363636       0.010
   0.38636364  0.00000000  0.38636364       0.010
   0.40909091  0.00000000  0.40909091       0.010
   0.43181818  0.00000000  0.43181818       0.010
   0.45454545  0.00000000  0.45454545       0.010
   0.47727273  0.00000000  0.47727273       0.010
   0.50000000  0.00000000  0.50000000       0.010
   0.51785714  0.03571429  0.51785714       0.010
   0.53571429  0.07142857  0.53571429       0.010
   0.55357143  0.10714286  0.55357143       0.010
   0.57142857  0.14285714  0.57142857       0.010
   0.58928571  0.17857143  0.58928571       0.010
   0.60714286  0.21428571  0.60714286       0.010
   0.62500000  0.25000000  0.62500000       0.010
   0.37500000  0.37500000  0.75000000       0.010
   0.35869565  0.35869565  0.71739130       0.010
   0.34239130  0.34239130  0.68478261       0.010
   0.32608696  0.32608696  0.65217391       0.010
   0.30978261  0.30978261  0.61956522       0.010
   0.29347826  0.29347826  0.58695652       0.010
   0.27717391  0.27717391  0.55434783       0.010
   0.26086957  0.26086957  0.52173913       0.010
   0.24456522  0.24456522  0.48913043       0.010
   0.22826087  0.22826087  0.45652174       0.010
   0.21195652  0.21195652  0.42391304       0.010
   0.19565217  0.19565217  0.39130435       0.010
   0.17934783  0.17934783  0.35869565       0.010
   0.16304348  0.16304348  0.32608696       0.010
   0.14673913  0.14673913  0.29347826       0.010
   0.13043478  0.13043478  0.26086957       0.010
   0.11413044  0.11413044  0.22826087       0.010
   0.09782609  0.09782609  0.19565217       0.010
   0.08152174  0.08152174  0.16304348       0.010
   0.06521739  0.06521739  0.13043478       0.010
   0.04891304  0.04891304  0.09782609       0.010
   0.03260870  0.03260870  0.06521739       0.010
   0.01630435  0.01630435  0.03260870       0.010
   0.00000000  0.00000000  0.00000000       0.010
   0.02631579  0.02631579  0.02631579       0.010
   0.05263158  0.05263158  0.05263158       0.010
   0.07894737  0.07894737  0.07894737       0.010
   0.10526316  0.10526316  0.10526316       0.010
   0.13157895  0.13157895  0.13157895       0.010
   0.15789474  0.15789474  0.15789474       0.010
   0.18421053  0.18421053  0.18421053       0.010
   0.21052632  0.21052632  0.21052632       0.010
   0.23684210  0.23684210  0.23684210       0.010
   0.26315789  0.26315789  0.26315789       0.010
   0.28947368  0.28947368  0.28947368       0.010
   0.31578947  0.31578947  0.31578947       0.010
   0.34210526  0.34210526  0.34210526       0.010
   0.36842105  0.36842105  0.36842105       0.010
   0.39473684  0.39473684  0.39473684       0.010
   0.42105263  0.42105263  0.42105263       0.010
   0.44736842  0.44736842  0.44736842       0.010
   0.47368421  0.47368421  0.47368421       0.010
   0.50000000  0.50000000  0.50000000       0.010
   0.50000000  0.48333333  0.51666667       0.010
   0.50000000  0.46666667  0.53333333       0.010
   0.50000000  0.45000000  0.55000000       0.010
   0.50000000  0.43333333  0.56666667       0.010
   0.50000000  0.41666667  0.58333333       0.010
   0.50000000  0.40000000  0.60000000       0.010
   0.50000000  0.38333333  0.61666667       0.010
   0.50000000  0.36666667  0.63333333       0.010
   0.50000000  0.35000000  0.65000000       0.010
   0.50000000  0.33333333  0.66666667       0.010
   0.50000000  0.31666667  0.68333333       0.010
   0.50000000  0.30000000  0.70000000       0.010
   0.50000000  0.28333333  0.71666667       0.010
   0.50000000  0.26666667  0.73333333       0.010
   0.50000000  0.25000000  0.75000000       0.010
   0.50000000  0.22500000  0.72500000       0.010
   0.50000000  0.20000000  0.70000000       0.010
   0.50000000  0.17500000  0.67500000       0.010
   0.50000000  0.15000000  0.65000000       0.010
   0.50000000  0.12500000  0.62500000       0.010
   0.50000000  0.10000000  0.60000000       0.010
   0.50000000  0.07500000  0.57500000       0.010
   0.50000000  0.05000000  0.55000000       0.010
   0.50000000  0.02500000  0.52500000       0.010
   0.50000000  0.00000000  0.50000000       0.010

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

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.35000000  1.35000000  1.35000000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     259
 k-point  2 :   0.0227 0.0000 0.0227  plane waves:     259
 k-point  3 :   0.0455 0.0000 0.0455  plane waves:     259
 k-point  4 :   0.0682 0.0000 0.0682  plane waves:     263
 k-point  5 :   0.0909 0.0000 0.0909  plane waves:     263
 k-point  6 :   0.1136 0.0000 0.1136  plane waves:     262
 k-point  7 :   0.1364 0.0000 0.1364  plane waves:     262
 k-point  8 :   0.1591 0.0000 0.1591  plane waves:     262
 k-point  9 :   0.1818 0.0000 0.1818  plane waves:     258
 k-point 10 :   0.2045 0.0000 0.2045  plane waves:     250
 k-point 11 :   0.2273 0.0000 0.2273  plane waves:     258
 k-point 12 :   0.2500 0.0000 0.2500  plane waves:     258
 k-point 13 :   0.2727 0.0000 0.2727  plane waves:     258
 k-point 14 :   0.2955 0.0000 0.2955  plane waves:     250
 k-point 15 :   0.3182 0.0000 0.3182  plane waves:     246
 k-point 16 :   0.3409 0.0000 0.3409  plane waves:     246
 k-point 17 :   0.3636 0.0000 0.3636  plane waves:     246
 k-point 18 :   0.3864 0.0000 0.3864  plane waves:     242
 k-point 19 :   0.4091 0.0000 0.4091  plane waves:     250
 k-point 20 :   0.4318 0.0000 0.4318  plane waves:     250
 k-point 21 :   0.4545 0.0000 0.4545  plane waves:     250
 k-point 22 :   0.4773 0.0000 0.4773  plane waves:     254
 k-point 23 :   0.5000 0.0000 0.5000  plane waves:     254
 k-point 24 :   0.5179 0.0357 0.5179  plane waves:     254
 k-point 25 :   0.5357 0.0714 0.5357  plane waves:     250
 k-point 26 :   0.5536 0.1071 0.5536  plane waves:     250
 k-point 27 :   0.5714 0.1429 0.5714  plane waves:     256
 k-point 28 :   0.5893 0.1786 0.5893  plane waves:     246
 k-point 29 :   0.6071 0.2143 0.6071  plane waves:     246
 k-point 30 :   0.6250 0.2500 0.6250  plane waves:     246
 k-point 31 :   0.3750 0.3750 0.7500  plane waves:     246
 k-point 32 :   0.3587 0.3587 0.7174  plane waves:     250
 k-point 33 :   0.3424 0.3424 0.6848  plane waves:     256
 k-point 34 :   0.3261 0.3261 0.6522  plane waves:     254
 k-point 35 :   0.3098 0.3098 0.6196  plane waves:     252
 k-point 36 :   0.2935 0.2935 0.5870  plane waves:     252
 k-point 37 :   0.2772 0.2772 0.5543  plane waves:     252
 k-point 38 :   0.2609 0.2609 0.5217  plane waves:     256
 k-point 39 :   0.2446 0.2446 0.4891  plane waves:     256
 k-point 40 :   0.2283 0.2283 0.4565  plane waves:     256
 k-point 41 :   0.2120 0.2120 0.4239  plane waves:     264
 k-point 42 :   0.1957 0.1957 0.3913  plane waves:     265
 k-point 43 :   0.1793 0.1793 0.3587  plane waves:     259
 k-point 44 :   0.1630 0.1630 0.3261  plane waves:     255
 k-point 45 :   0.1467 0.1467 0.2935  plane waves:     259
 k-point 46 :   0.1304 0.1304 0.2609  plane waves:     255
 k-point 47 :   0.1141 0.1141 0.2283  plane waves:     259
 k-point 48 :   0.0978 0.0978 0.1957  plane waves:     265
 k-point 49 :   0.0815 0.0815 0.1630  plane waves:     267
 k-point 50 :   0.0652 0.0652 0.1304  plane waves:     265
 k-point 51 :   0.0489 0.0489 0.0978  plane waves:     261
 k-point 52 :   0.0326 0.0326 0.0652  plane waves:     259
 k-point 53 :   0.0163 0.0163 0.0326  plane waves:     259
 k-point 54 :   0.0000 0.0000 0.0000  plane waves:     259
 k-point 55 :   0.0263 0.0263 0.0263  plane waves:     259
 k-point 56 :   0.0526 0.0526 0.0526  plane waves:     259
 k-point 57 :   0.0789 0.0789 0.0789  plane waves:     265
 k-point 58 :   0.1053 0.1053 0.1053  plane waves:     265
 k-point 59 :   0.1316 0.1316 0.1316  plane waves:     265
 k-point 60 :   0.1579 0.1579 0.1579  plane waves:     262
 k-point 61 :   0.1842 0.1842 0.1842  plane waves:     268
 k-point 62 :   0.2105 0.2105 0.2105  plane waves:     265
 k-point 63 :   0.2368 0.2368 0.2368  plane waves:     259
 k-point 64 :   0.2632 0.2632 0.2632  plane waves:     253
 k-point 65 :   0.2895 0.2895 0.2895  plane waves:     256
 k-point 66 :   0.3158 0.3158 0.3158  plane waves:     256
 k-point 67 :   0.3421 0.3421 0.3421  plane waves:     256
 k-point 68 :   0.3684 0.3684 0.3684  plane waves:     256
 k-point 69 :   0.3947 0.3947 0.3947  plane waves:     253
 k-point 70 :   0.4211 0.4211 0.4211  plane waves:     254
 k-point 71 :   0.4474 0.4474 0.4474  plane waves:     254
 k-point 72 :   0.4737 0.4737 0.4737  plane waves:     254
 k-point 73 :   0.5000 0.5000 0.5000  plane waves:     266
 k-point 74 :   0.5000 0.4833 0.5167  plane waves:     254
 k-point 75 :   0.5000 0.4667 0.5333  plane waves:     254
 k-point 76 :   0.5000 0.4500 0.5500  plane waves:     254
 k-point 77 :   0.5000 0.4333 0.5667  plane waves:     252
 k-point 78 :   0.5000 0.4167 0.5833  plane waves:     250
 k-point 79 :   0.5000 0.4000 0.6000  plane waves:     250
 k-point 80 :   0.5000 0.3833 0.6167  plane waves:     250
 k-point 81 :   0.5000 0.3667 0.6333  plane waves:     252
 k-point 82 :   0.5000 0.3500 0.6500  plane waves:     252
 k-point 83 :   0.5000 0.3333 0.6667  plane waves:     250
 k-point 84 :   0.5000 0.3167 0.6833  plane waves:     254
 k-point 85 :   0.5000 0.3000 0.7000  plane waves:     258
 k-point 86 :   0.5000 0.2833 0.7167  plane waves:     256
 k-point 87 :   0.5000 0.2667 0.7333  plane waves:     252
 k-point 88 :   0.5000 0.2500 0.7500  plane waves:     252
 k-point 89 :   0.5000 0.2250 0.7250  plane waves:     254
 k-point 90 :   0.5000 0.2000 0.7000  plane waves:     254
 k-point 91 :   0.5000 0.1750 0.6750  plane waves:     254
 k-point 92 :   0.5000 0.1500 0.6500  plane waves:     254
 k-point 93 :   0.5000 0.1250 0.6250  plane waves:     248
 k-point 94 :   0.5000 0.1000 0.6000  plane waves:     248
 k-point 95 :   0.5000 0.0750 0.5750  plane waves:     244
 k-point 96 :   0.5000 0.0500 0.5500  plane waves:     250
 k-point 97 :   0.5000 0.0250 0.5250  plane waves:     254
 k-point 98 :   0.5000 0.0000 0.5000  plane waves:     254

 maximum and minimum number of plane-waves per node :       268      242

 maximum number of plane-waves:       268
 maximum index in each direction:
   IXMAX=    4   IYMAX=    4   IZMAX=    4
   IXMIN=   -4   IYMIN=   -4   IZMIN=   -5


 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 MPI-rank0    32500. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1765. kBytes
   fftplans  :         68. kBytes
   grid      :        191. kBytes
   one-center:          6. kBytes
   wavefun   :        470. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 initial charge density was supplied:
 number of electron       8.0000008 magnetization
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          235 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.521
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0030: real time    0.0016


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


    POTLOK:  cpu time    0.0030: real time    0.0071
    SETDIJ:  cpu time    0.0020: real time    0.0016
     EDDAV:  cpu time    2.0657: real time    2.1217
       DOS:  cpu time    0.0020: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    2.0727: real time    2.1313

 eigenvalue-minimisations  :  4500
 total energy-change (2. order) :-0.5242292E+01  (-0.2128827E+03)
 number of electron       8.0000008 magnetization
 augmentation part        8.0000008 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.71740622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86177863
  PAW double counting   =      1316.68878806    -1281.75518967
  entropy T*S    EENTRO =         0.00129698
  eigenvalues    EBANDS =        12.70231837
  atomic energy  EATOM  =       206.11247263
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.24229231 eV

  energy without entropy =       -5.24358929  energy(sigma->0) =       -5.24272464


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




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


     EDDAV:  cpu time    2.9166: real time    2.9186
       DOS:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    2.9166: real time    2.9192

 eigenvalue-minimisations  :  6060
 total energy-change (2. order) :-0.2426658E+01  (-0.2329745E+01)
 number of electron       8.0000008 magnetization
 augmentation part        8.0000008 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.71740622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86177863
  PAW double counting   =      1316.68878806    -1281.75518967
  entropy T*S    EENTRO =         0.00139101
  eigenvalues    EBANDS =        10.27556635
  atomic energy  EATOM  =       206.11247263
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.66895031 eV

  energy without entropy =       -7.67034132  energy(sigma->0) =       -7.66941398


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




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


     EDDAV:  cpu time    1.7397: real time    1.7402
       DOS:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.7397: real time    1.7409

 eigenvalue-minimisations  :  4420
 total energy-change (2. order) :-0.5006682E-02  (-0.5006095E-02)
 number of electron       8.0000008 magnetization
 augmentation part        8.0000008 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.71740622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86177863
  PAW double counting   =      1316.68878806    -1281.75518967
  entropy T*S    EENTRO =         0.00139206
  eigenvalues    EBANDS =        10.27055862
  atomic energy  EATOM  =       206.11247263
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.67395699 eV

  energy without entropy =       -7.67534904  energy(sigma->0) =       -7.67442101


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




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


     EDDAV:  cpu time    3.8674: real time    3.8683
       DOS:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    3.8674: real time    3.8690

 eigenvalue-minimisations  :  6860
 total energy-change (2. order) :-0.3365560E-05  (-0.3365503E-05)
 number of electron       8.0000008 magnetization
 augmentation part        8.0000008 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.71740622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86177863
  PAW double counting   =      1316.68878806    -1281.75518967
  entropy T*S    EENTRO =         0.00139205
  eigenvalues    EBANDS =        10.27055526
  atomic energy  EATOM  =       206.11247263
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.67396035 eV

  energy without entropy =       -7.67535241  energy(sigma->0) =       -7.67442437


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




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


     EDDAV:  cpu time    1.7777: real time    1.7779
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.7787: real time    1.7785

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.9652013E-10  (-0.2496941E-10)
 number of electron       8.0000008 magnetization
 augmentation part        8.0000008 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.71740622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86177863
  PAW double counting   =      1316.68878806    -1281.75518967
  entropy T*S    EENTRO =         0.00139205
  eigenvalues    EBANDS =        10.27055526
  atomic energy  EATOM  =       206.11247263
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.67396035 eV

  energy without entropy =       -7.67535241  energy(sigma->0) =       -7.67442437


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




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


     EDDAV:  cpu time    2.6566: real time    2.6586
       DOS:  cpu time    0.0010: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    2.6576: real time    2.6593

 eigenvalue-minimisations  :  4820
 total energy-change (2. order) :-0.3711875E-10  (-0.1014812E-13)
 number of electron       8.0000008 magnetization
 augmentation part        8.0000008 magnetization

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.42052846
  Ewald energy   TEWEN  =      -229.83332229
  -Hartree energ DENC   =       -14.71740622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.86177863
  PAW double counting   =      1316.68878806    -1281.75518967
  entropy T*S    EENTRO =         0.00139205
  eigenvalues    EBANDS =        10.27055526
  atomic energy  EATOM  =       206.11247263
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.67396035 eV

  energy without entropy =       -7.67535241  energy(sigma->0) =       -7.67442437


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.0605       2 -83.0605



 E-fermi :   6.0926     XC(G=0):  -9.4765     alpha+bet :-12.1854


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.0753      2.00000
      2       6.0254      1.89986
      3       6.0254      1.89962
      4       6.0254      1.89962
      5       8.6020     -0.00000
      6       8.6020     -0.00000
      7       8.6020     -0.00000
      8       9.5703      0.00000
      9      13.8612      0.00000
     10      13.8612      0.00000
     11      14.0342      0.00000
     12      17.3674      0.00000
     13      17.3674      0.00000
     14      17.3674      0.00000
     15      21.5202      0.00000
     16      29.7121      0.00000
     17      29.7121      0.00000
     18      29.7121      0.00000
     19      31.0911      0.00000
     20      31.0911      0.00000

 k-point     2 :       0.0227    0.0000    0.0227
  band No.  band energies     occupation
      1      -6.0661      2.00000
      2       5.9651      2.07017
      3       5.9852      2.06239
      4       5.9853      2.06236
      5       8.5791     -0.00000
      6       8.6535     -0.00000
      7       8.6535     -0.00000
      8       9.6292      0.00000
      9      13.7836      0.00000
     10      13.8714      0.00000
     11      14.0752      0.00000
     12      17.3836      0.00000
     13      17.3836      0.00000
     14      17.4224      0.00000
     15      21.5881      0.00000
     16      29.5526      0.00000
     17      29.5526      0.00000
     18      29.7234      0.00000
     19      30.9480      0.00000
     20      30.9756      0.00000

 k-point     3 :       0.0455    0.0000    0.0455
  band No.  band energies     occupation
      1      -6.0386      2.00000
      2       5.7955      2.00022
      3       5.8737      2.00827
      4       5.8737      2.00828
      5       8.5127     -0.00000
      6       8.7991     -0.00000
      7       8.7991     -0.00000
      8       9.7921      0.00000
      9      13.5727      0.00000
     10      13.9019      0.00000
     11      14.1959      0.00000
     12      17.4321      0.00000
     13      17.4321      0.00000
     14      17.5696      0.00000
     15      21.7894      0.00000
     16      29.1465      0.00000
     17      29.1465      0.00000
     18      29.7576      0.00000
     19      30.5667      0.00000
     20      30.6962      0.00000

 k-point     4 :       0.0682    0.0000    0.0682
  band No.  band energies     occupation
      1      -5.9928      2.00000
      2       5.5425      2.00000
      3       5.7096      2.00000
      4       5.7096      2.00000
      5       8.4090     -0.00000
      6       9.0186      0.00000
      7       9.0186      0.00000
      8      10.0247      0.00000
      9      13.2799      0.00000
     10      13.9528      0.00000
     11      14.3898      0.00000
     12      17.5104      0.00000
     13      17.5104      0.00000
     14      17.7725      0.00000
     15      22.1173      0.00000
     16      28.5856      0.00000
     17      28.5856      0.00000
     18      29.8151      0.00000
     19      30.0339      0.00000
     20      30.2515      0.00000

 k-point     5 :       0.0909    0.0000    0.0909
  band No.  band energies     occupation
      1      -5.9286      2.00000
      2       5.2324      2.00000
      3       5.5154      2.00000
      4       5.5154      2.00000
      5       8.2761     -0.00000
      6       9.2917      0.00000
      7       9.2917      0.00000
      8      10.2806      0.00000
      9      12.9665      0.00000
     10      14.0241      0.00000
     11      14.6485      0.00000
     12      17.6230      0.00000
     13      17.6230      0.00000
     14      18.0009      0.00000
     15      22.5594      0.00000
     16      27.9836      0.00000
     17      27.9836      0.00000
     18      29.4239      0.00000
     19      29.8601      0.00000
     20      29.8971      0.00000

 k-point     6 :       0.1136    0.0000    0.1136
  band No.  band energies     occupation
      1      -5.8463      2.00000
      2       4.8849      2.00000
      3       5.3051      2.00000
      4       5.3051      2.00000
      5       8.1228     -0.00000
      6       9.6029      0.00000
      7       9.6029      0.00000
      8      10.4970      0.00000
      9      12.7129      0.00000
     10      14.1157      0.00000
     11      14.9627      0.00000
     12      17.7674      0.00000
     13      17.7674      0.00000
     14      18.2485      0.00000
     15      23.1017      0.00000
     16      27.3533      0.00000
     17      27.3533      0.00000
     18      28.7739      0.00000
     19      29.4430      0.00000
     20      30.0053      0.00000

 k-point     7 :       0.1364    0.0000    0.1364
  band No.  band energies     occupation
      1      -5.7459      2.00000
      2       4.5130      2.00000
      3       5.0889      2.00000
      4       5.0890      2.00000
      5       7.9573     -0.00000
      6       9.9416      0.00000
      7       9.9416      0.00000
      8      10.5851      0.00000
      9      12.5992      0.00000
     10      14.2276      0.00000
     11      15.3232      0.00000
     12      17.9428      0.00000
     13      17.9428      0.00000
     14      18.4929      0.00000
     15      23.7216      0.00000
     16      26.7136      0.00000
     17      26.7136      0.00000
     18      28.1059      0.00000
     19      29.0100      0.00000
     20      30.1417      0.00000

 k-point     8 :       0.1591    0.0000    0.1591
  band No.  band energies     occupation
      1      -5.6275      2.00000
      2       4.1253      2.00000
      3       4.8737      2.00000
      4       4.8738      2.00000
      5       7.7864     -0.00000
      6      10.3007      0.00000
      7      10.3007      0.00000
      8      10.4820      0.00000
      9      12.7010      0.00000
     10      14.3599      0.00000
     11      15.7223      0.00000
     12      18.1482      0.00000
     13      18.1482      0.00000
     14      18.7444      0.00000
     15      24.4017      0.00000
     16      26.0758      0.00000
     17      26.0758      0.00000
     18      27.4326      0.00000
     19      28.5678      0.00000
     20      30.3101      0.00000

 k-point     9 :       0.1818    0.0000    0.1818
  band No.  band energies     occupation
      1      -5.4913      2.00000
      2       3.7272      2.00000
      3       4.6631      2.00000
      4       4.6631      2.00000
      5       7.6171     -0.00000
      6      10.2272      0.00000
      7      10.6866      0.00000
      8      10.6866      0.00000
      9      12.9841      0.00000
     10      14.5209      0.00000
     11      16.1544      0.00000
     12      18.3791      0.00000
     13      18.3791      0.00000
     14      19.0100      0.00000
     15      25.1245      0.00000
     16      25.4409      0.00000
     17      25.4409      0.00000
     18      26.6833      0.00000
     19      28.1194      0.00000
     20      30.5170      0.00000

 k-point    10 :       0.2045    0.0000    0.2045
  band No.  band energies     occupation
      1      -5.3371      2.00000
      2       3.3220      2.00000
      3       4.4626      2.00000
      4       4.4626      2.00000
      5       7.4516     -0.00000
      6       9.8991      0.00000
      7      11.0764      0.00000
      8      11.0765      0.00000
      9      13.3710      0.00000
     10      14.6952      0.00000
     11      16.6093      0.00000
     12      18.6437      0.00000
     13      18.6437      0.00000
     14      19.3035      0.00000
     15      24.8387      0.00000
     16      24.8387      0.00000
     17      25.8821      0.00000
     18      26.0231      0.00000
     19      27.6866      0.00000
     20      30.7688      0.00000

 k-point    11 :       0.2273    0.0000    0.2273
  band No.  band energies     occupation
      1      -5.1658      2.00000
      2       2.9101      2.00000
      3       4.2698      2.00000
      4       4.2698      2.00000
      5       7.2924     -0.00000
      6       9.5338      0.00000
      7      11.4698      0.00000
      8      11.4698      0.00000
      9      13.8092      0.00000
     10      14.8881      0.00000
     11      17.0819      0.00000
     12      18.9158      0.00000
     13      18.9158      0.00000
     14      19.5889      0.00000
     15      24.2469      0.00000
     16      24.2469      0.00000
     17      25.3714      0.00000
     18      26.6266      0.00000
     19      27.2469      0.00000
     20      31.0697      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation
      1      -4.9771      2.00000
      2       2.4977      2.00000
      3       4.0909      2.00000
      4       4.0909      2.00000
      5       7.1458     -0.00000
      6       9.1764      0.00000
      7      11.8745      0.00000
      8      11.8745      0.00000
      9      14.2793      0.00000
     10      15.1011      0.00000
     11      17.5651      0.00000
     12      19.2000      0.00000
     13      19.2000      0.00000
     14      19.9096      0.00000
     15      23.7008      0.00000
     16      23.7008      0.00000
     17      24.7320      0.00000
     18      26.8223      0.00000
     19      27.3579      0.00000
     20      31.4475      0.00000

 k-point    13 :       0.2727    0.0000    0.2727
  band No.  band energies     occupation
      1      -4.7715      2.00000
      2       2.0840      2.00000
      3       3.9252      2.00000
      4       3.9252      2.00000
      5       7.0126     -0.00000
      6       8.8311      0.00000
      7      12.2859      0.00000
      8      12.2859      0.00000
      9      14.7654      0.00000
     10      15.3343      0.00000
     11      18.0500      0.00000
     12      19.4713      0.00000
     13      19.4713      0.00000
     14      20.2566      0.00000
     15      23.2151      0.00000
     16      23.2151      0.00000
     17      24.1064      0.00000
     18      26.4193      0.00000
     19      28.0472      0.00000
     20      31.9122      0.00000

 k-point    14 :       0.2955    0.0000    0.2955
  band No.  band energies     occupation
      1      -4.5489      2.00000
      2       1.6703      2.00000
      3       3.7739      2.00000
      4       3.7739      2.00000
      5       6.8946     -0.00000
      6       8.5051     -0.00000
      7      12.7101      0.00000
      8      12.7101      0.00000
      9      15.2597      0.00000
     10      15.6076      0.00000
     11      18.5252      0.00000
     12      19.7042      0.00000
     13      19.7042      0.00000
     14      20.6328      0.00000
     15      22.8326      0.00000
     16      22.8326      0.00000
     17      23.5064      0.00000
     18      26.0509      0.00000
     19      28.6793      0.00000
     20      32.2211      0.00000

 k-point    15 :       0.3182    0.0000    0.3182
  band No.  band energies     occupation
      1      -4.3102      2.00000
      2       1.2576      2.00000
      3       3.6370      2.00000
      4       3.6370      2.00000
      5       6.7966     -0.00000
      6       8.2021     -0.00000
      7      13.1373      0.00000
      8      13.1373      0.00000
      9      15.7552      0.00000
     10      15.8808      0.00000
     11      18.9762      0.00000
     12      19.8100      0.00000
     13      19.8100      0.00000
     14      21.0421      0.00000
     15      22.6080      0.00000
     16      22.6081      0.00000
     17      22.9108      0.00000
     18      25.7331      0.00000
     19      29.2357      0.00000
     20      31.6200      0.00000

 k-point    16 :       0.3409    0.0000    0.3409
  band No.  band energies     occupation
      1      -4.0554      2.00000
      2       0.8472      2.00000
      3       3.5151      2.00000
      4       3.5151      2.00000
      5       6.7133     -0.00000
      6       7.9234     -0.00000
      7      13.5651      0.00000
      8      13.5652      0.00000
      9      16.1740      0.00000
     10      16.2477      0.00000
     11      19.3790      0.00000
     12      19.7381      0.00000
     13      19.7381      0.00000
     14      21.4804      0.00000
     15      22.3320      0.00000
     16      22.6084      0.00000
     17      22.6084      0.00000
     18      25.4746      0.00000
     19      29.7188      0.00000
     20      30.9473      0.00000

 k-point    17 :       0.3636    0.0000    0.3636
  band No.  band energies     occupation
      1      -3.7851      2.00000
      2       0.4402      2.00000
      3       3.4088      2.00000
      4       3.4088      2.00000
      5       6.6491     -0.00000
      6       7.6711     -0.00000
      7      13.9973      0.00000
      8      13.9973      0.00000
      9      16.4873      0.00000
     10      16.7336      0.00000
     11      19.4920      0.00000
     12      19.4920      0.00000
     13      19.7078      0.00000
     14      21.7706      0.00000
     15      21.9511      0.00000
     16      22.8302      0.00000
     17      22.8302      0.00000
     18      25.3066      0.00000
     19      30.1375      0.00000
     20      30.2394      0.00000

 k-point    18 :       0.3864    0.0000    0.3864
  band No.  band energies     occupation
      1      -3.4994      2.00000
      2       0.0378      2.00000
      3       3.3186      2.00000
      4       3.3186      2.00000
      5       6.6064     -0.00000
      6       7.4456     -0.00000
      7      14.4354      0.00000
      8      14.4354      0.00000
      9      16.8205      0.00000
     10      17.2095      0.00000
     11      19.1489      0.00000
     12      19.1489      0.00000
     13      19.9334      0.00000
     14      21.2302      0.00000
     15      22.4538      0.00000
     16      23.2173      0.00000
     17      23.2173      0.00000
     18      25.2573      0.00000
     19      29.5317      0.00000
     20      30.1174      0.00000

 k-point    19 :       0.4091    0.0000    0.4091
  band No.  band energies     occupation
      1      -3.1998      2.00000
      2      -0.3595      2.00000
      3       3.2428      2.00000
      4       3.2428      2.00000
      5       6.5758     -0.00000
      6       7.2412     -0.00000
      7      14.8707      0.00000
      8      14.8707      0.00000
      9      17.1687      0.00000
     10      17.6663      0.00000
     11      18.7249      0.00000
     12      18.7249      0.00000
     13      20.0309      0.00000
     14      20.6927      0.00000
     15      22.9835      0.00000
     16      23.7052      0.00000
     17      23.7052      0.00000
     18      25.3106      0.00000
     19      28.8216      0.00000
     20      29.3019      0.00000

 k-point    20 :       0.4318    0.0000    0.4318
  band No.  band energies     occupation
      1      -2.8858      2.00000
      2      -0.7493      2.00000
      3       3.1849      2.00000
      4       3.1850      2.00000
      5       6.5747     -0.00000
      6       7.0695     -0.00000
      7      15.3070      0.00000
      8      15.3070      0.00000
      9      17.5413      0.00000
     10      18.1117      0.00000
     11      18.2828      0.00000
     12      18.2828      0.00000
     13      19.9971      0.00000
     14      20.1854      0.00000
     15      23.5412      0.00000
     16      24.2649      0.00000
     17      24.2649      0.00000
     18      25.4832      0.00000
     19      28.1781      0.00000
     20      28.5119      0.00000

 k-point    21 :       0.4545    0.0000    0.4545
  band No.  band energies     occupation
      1      -2.5586      2.00000
      2      -1.1310      2.00000
      3       3.1435      2.00000
      4       3.1435      2.00000
      5       6.5962     -0.00000
      6       6.9244     -0.00000
      7      15.7332      0.00000
      8      15.7332      0.00000
      9      17.8446      0.00000
     10      17.8446      0.00000
     11      17.9336      0.00000
     12      18.5358      0.00000
     13      19.6969      0.00000
     14      19.8466      0.00000
     15      24.1170      0.00000
     16      24.8744      0.00000
     17      24.8745      0.00000
     18      25.6578      0.00000
     19      27.6815      0.00000
     20      27.7442      0.00000

 k-point    22 :       0.4773    0.0000    0.4773
  band No.  band energies     occupation
      1      -2.2187      2.00000
      2      -1.5043      2.00000
      3       3.1185      2.00000
      4       3.1186      2.00000
      5       6.6392     -0.00000
      6       6.8017     -0.00000
      7      16.1160      0.00000
      8      16.1160      0.00000
      9      17.4462      0.00000
     10      17.4462      0.00000
     11      18.3454      0.00000
     12      18.9322      0.00000
     13      19.2272      0.00000
     14      19.6033      0.00000
     15      24.6732      0.00000
     16      25.5137      0.00000
     17      25.5137      0.00000
     18      25.5741      0.00000
     19      27.0082      0.00000
     20      27.0082      0.00000

 k-point    23 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation
      1      -1.8670      2.00000
      2      -1.8670      2.00000
      3       3.1102      2.00000
      4       3.1103      2.00000
      5       6.7080     -0.00000
      6       6.7081     -0.00000
      7      16.3116      0.00000
      8      16.3116      0.00000
      9      17.2468      0.00000
     10      17.2468      0.00000
     11      18.7767      0.00000
     12      18.7767      0.00000
     13      19.2925      0.00000
     14      19.2925      0.00000
     15      25.2029      0.00000
     16      25.2031      0.00000
     17      26.0091      0.00000
     18      26.0092      0.00000
     19      26.4822      0.00000
     20      26.4822      0.00000

 k-point    24 :       0.5179    0.0357    0.5179
  band No.  band energies     occupation
      1      -1.8714      2.00000
      2      -1.8548      2.00000
      3       3.0333      2.00000
      4       3.1194      2.00000
      5       6.7186     -0.00000
      6       6.8223     -0.00000
      7      16.1856      0.00000
      8      16.2441      0.00000
      9      17.0719      0.00000
     10      17.1026      0.00000
     11      18.9111      0.00000
     12      18.9193      0.00000
     13      19.3575      0.00000
     14      19.4868      0.00000
     15      24.9603      0.00000
     16      25.0624      0.00000
     17      26.0142      0.00000
     18      26.0489      0.00000
     19      26.5083      0.00000
     20      26.7218      0.00000

 k-point    25 :       0.5357    0.0714    0.5357
  band No.  band energies     occupation
      1      -1.8855      2.00000
      2      -1.8181      2.00000
      3       2.8309      2.00000
      4       3.1468      2.00000
      5       6.7502     -0.00000
      6       7.1462     -0.00000
      7      15.8687      0.00000
      8      16.0609      0.00000
      9      16.6682      0.00000
     10      16.7696      0.00000
     11      19.2488      0.00000
     12      19.2606      0.00000
     13      19.5360      0.00000
     14      19.9520      0.00000
     15      24.4774      0.00000
     16      24.7188      0.00000
     17      26.0491      0.00000
     18      26.1682      0.00000
     19      26.5877      0.00000
     20      27.1923      0.00000

 k-point    26 :       0.5536    0.1071    0.5536
  band No.  band energies     occupation
      1      -1.9134      2.00000
      2      -1.7571      2.00000
      3       2.5605      2.00000
      4       3.1921      2.00000
      5       6.8027     -0.00000
      6       7.6084     -0.00000
      7      15.4551      0.00000
      8      15.7913      0.00000
      9      16.1808      0.00000
     10      16.3638      0.00000
     11      19.6459      0.00000
     12      19.7137      0.00000
     13      19.7923      0.00000
     14      20.5322      0.00000
     15      23.9421      0.00000
     16      24.2662      0.00000
     17      26.0920      0.00000
     18      26.3671      0.00000
     19      26.7204      0.00000
     20      27.6505      0.00000

 k-point    27 :       0.5714    0.1429    0.5714
  band No.  band energies     occupation
      1      -1.9604      2.00000
      2      -1.6719      2.00000
      3       2.2729      2.00000
      4       3.2552      2.00000
      5       6.8753     -0.00000
      6       8.1673     -0.00000
      7      14.9998      0.00000
      8      15.4693      0.00000
      9      15.6653      0.00000
     10      15.9325      0.00000
     11      20.0518      0.00000
     12      20.0919      0.00000
     13      20.2093      0.00000
     14      21.1590      0.00000
     15      23.4019      0.00000
     16      23.7817      0.00000
     17      26.1315      0.00000
     18      26.6453      0.00000
     19      26.9091      0.00000
     20      27.9540      0.00000

 k-point    28 :       0.5893    0.1786    0.5893
  band No.  band energies     occupation
      1      -2.0325      2.00000
      2      -1.5617      2.00000
      3       2.0069      2.00000
      4       3.3375      2.00000
      5       6.9787     -0.00000
      6       8.7995     -0.00000
      7      14.5365      0.00000
      8      15.1238      0.00000
      9      15.1622      0.00000
     10      15.5095      0.00000
     11      20.4130      0.00000
     12      20.4939      0.00000
     13      20.7625      0.00000
     14      21.7965      0.00000
     15      22.9040      0.00000
     16      23.3319      0.00000
     17      26.2044      0.00000
     18      27.0079      0.00000
     19      27.1729      0.00000
     20      27.7068      0.00000

 k-point    29 :       0.6071    0.2143    0.6071
  band No.  band energies     occupation
      1      -2.1373      2.00000
      2      -1.4279      2.00000
      3       1.7860      2.00000
      4       3.4347      2.00000
      5       7.0913     -0.00000
      6       9.4795      0.00000
      7      14.0710      0.00000
      8      14.6664      0.00000
      9      14.7641      0.00000
     10      15.0892      0.00000
     11      20.7231      0.00000
     12      20.8944      0.00000
     13      21.2938      0.00000
     14      22.2497      0.00000
     15      22.4143      0.00000
     16      23.0820      0.00000
     17      26.2724      0.00000
     18      26.9897      0.00000
     19      27.4417      0.00000
     20      27.4824      0.00000

 k-point    30 :       0.6250    0.2500    0.6250
  band No.  band energies     occupation
      1      -2.2795      2.00000
      2      -1.2699      2.00000
      3       1.6253      2.00000
      4       3.5478      2.00000
      5       7.2224     -0.00000
      6      10.1953      0.00000
      7      13.6140      0.00000
      8      14.1902      0.00000
      9      14.4022      0.00000
     10      14.6838      0.00000
     11      20.9741      0.00000
     12      21.2814      0.00000
     13      21.8196      0.00000
     14      22.0044      0.00000
     15      22.0818      0.00000
     16      23.4715      0.00000
     17      26.1252      0.00000
     18      26.3314      0.00000
     19      27.8548      0.00000
     20      27.9454      0.00000

 k-point    31 :       0.3750    0.3750    0.7500
  band No.  band energies     occupation
      1      -2.2795      2.00000
      2      -1.2699      2.00000
      3       1.6253      2.00000
      4       3.5478      2.00000
      5       7.2224     -0.00000
      6      10.1953      0.00000
      7      13.6140      0.00000
      8      14.1902      0.00000
      9      14.4022      0.00000
     10      14.6838      0.00000
     11      20.9741      0.00000
     12      21.2814      0.00000
     13      21.8196      0.00000
     14      22.0044      0.00000
     15      22.0818      0.00000
     16      23.4715      0.00000
     17      26.1252      0.00000
     18      26.3314      0.00000
     19      27.8548      0.00000
     20      27.9454      0.00000

 k-point    32 :       0.3587    0.3587    0.7174
  band No.  band energies     occupation
      1      -2.4432      2.00000
      2      -1.1049      2.00000
      3       1.5377      2.00000
      4       3.6637      2.00000
      5       7.3575     -0.00000
      6      10.8689      0.00000
      7      13.2042      0.00000
      8      13.7791      0.00000
      9      14.0723      0.00000
     10      14.3216      0.00000
     11      21.0065      0.00000
     12      21.6142      0.00000
     13      21.7120      0.00000
     14      21.8316      0.00000
     15      22.2807      0.00000
     16      24.0436      0.00000
     17      25.2767      0.00000
     18      26.3593      0.00000
     19      28.2485      0.00000
     20      28.4559      0.00000

 k-point    33 :       0.3424    0.3424    0.6848
  band No.  band energies     occupation
      1      -2.6362      2.00000
      2      -0.9199      2.00000
      3       1.5068      2.00000
      4       3.7913      2.00000
      5       7.5026     -0.00000
      6      11.5415      0.00000
      7      12.8098      0.00000
      8      13.4011      0.00000
      9      13.7547      0.00000
     10      13.9851      0.00000
     11      20.7531      0.00000
     12      21.3219      0.00000
     13      21.9146      0.00000
     14      21.9376      0.00000
     15      22.7259      0.00000
     16      24.4550      0.00000
     17      24.5820      0.00000
     18      26.3482      0.00000
     19      28.6759      0.00000
     20      28.8201      0.00000

 k-point    34 :       0.3261    0.3261    0.6522
  band No.  band energies     occupation
      1      -2.8531      2.00000
      2      -0.7152      2.00000
      3       1.5302      2.00000
      4       3.9295      2.00000
      5       7.6635     -0.00000
      6      12.1405      0.00000
      7      12.4310      0.00000
      8      13.1430      0.00000
      9      13.4486      0.00000
     10      13.6720      0.00000
     11      20.4038      0.00000
     12      20.9431      0.00000
     13      22.1303      0.00000
     14      22.2313      0.00000
     15      23.1690      0.00000
     16      23.6632      0.00000
     17      24.9735      0.00000
     18      26.3507      0.00000
     19      28.6409      0.00000
     20      29.1683      0.00000

 k-point    35 :       0.3098    0.3098    0.6196
  band No.  band energies     occupation
      1      -3.0876      2.00000
      2      -0.4905      2.00000
      3       1.6023      2.00000
      4       4.0769      2.00000
      5       7.8344     -0.00000
      6      12.0677      0.00000
      7      12.2987      0.00000
      8      13.1590      0.00000
      9      13.3503      0.00000
     10      13.3824      0.00000
     11      20.0413      0.00000
     12      20.5841      0.00000
     13      22.1292      0.00000
     14      22.5376      0.00000
     15      23.1061      0.00000
     16      23.5988      0.00000
     17      24.9522      0.00000
     18      26.5413      0.00000
     19      28.6844      0.00000
     20      29.7041      0.00000

 k-point    36 :       0.2935    0.2935    0.5870
  band No.  band energies     occupation
      1      -3.3331      2.00000
      2      -0.2468      2.00000
      3       1.7168      2.00000
      4       4.2319      2.00000
      5       8.0130     -0.00000
      6      11.7207      0.00000
      7      12.0581      0.00000
      8      12.8856      0.00000
      9      13.1184      0.00000
     10      13.9768      0.00000
     11      19.6856      0.00000
     12      20.2532      0.00000
     13      21.5858      0.00000
     14      22.8315      0.00000
     15      23.1008      0.00000
     16      24.0171      0.00000
     17      24.5578      0.00000
     18      26.8986      0.00000
     19      28.9458      0.00000
     20      29.8790      0.00000

 k-point    37 :       0.2772    0.2772    0.5543
  band No.  band energies     occupation
      1      -3.5834      2.00000
      2       0.0161      2.00000
      3       1.8684      2.00000
      4       4.3926      2.00000
      5       8.1962     -0.00000
      6      11.3905      0.00000
      7      11.7517      0.00000
      8      12.6336      0.00000
      9      12.8823      0.00000
     10      14.6795      0.00000
     11      19.3436      0.00000
     12      19.9612      0.00000
     13      20.8176      0.00000
     14      23.1076      0.00000
     15      23.3386      0.00000
     16      23.9910      0.00000
     17      24.4263      0.00000
     18      27.2621      0.00000
     19      29.2409      0.00000
     20      29.4011      0.00000

 k-point    38 :       0.2609    0.2609    0.5217
  band No.  band energies     occupation
      1      -3.8335      2.00000
      2       0.2979      2.00000
      3       2.0520      2.00000
      4       4.5570      2.00000
      5       8.3797     -0.00000
      6      11.0703      0.00000
      7      11.4392      0.00000
      8      12.4061      0.00000
      9      12.6727      0.00000
     10      15.3738      0.00000
     11      19.0157      0.00000
     12      19.7267      0.00000
     13      20.0152      0.00000
     14      23.3494      0.00000
     15      23.3549      0.00000
     16      23.6263      0.00000
     17      24.8282      0.00000
     18      27.5768      0.00000
     19      28.4903      0.00000
     20      29.9947      0.00000

 k-point    39 :       0.2446    0.2446    0.4891
  band No.  band energies     occupation
      1      -4.0792      2.00000
      2       0.5984      2.00000
      3       2.2636      2.00000
      4       4.7227      2.00000
      5       8.5585     -0.00000
      6      10.7752      0.00000
      7      11.1412      0.00000
      8      12.2083      0.00000
      9      12.4998      0.00000
     10      16.0078      0.00000
     11      18.6910      0.00000
     12      19.2353      0.00000
     13      19.5849      0.00000
     14      22.6972      0.00000
     15      23.5426      0.00000
     16      23.9315      0.00000
     17      25.2274      0.00000
     18      27.7813      0.00000
     19      27.8636      0.00000
     20      30.6897      0.00000

 k-point    40 :       0.2283    0.2283    0.4565
  band No.  band energies     occupation
      1      -4.3173      2.00000
      2       0.9171      2.00000
      3       2.4995      2.00000
      4       4.8871      2.00000
      5       8.7259     -0.00000
      6      10.4982      0.00000
      7      10.8576      0.00000
      8      12.0444      0.00000
      9      12.3624      0.00000
     10      16.5099      0.00000
     11      18.2614      0.00000
     12      18.5948      0.00000
     13      19.5951      0.00000
     14      22.0480      0.00000
     15      23.6372      0.00000
     16      24.2399      0.00000
     17      25.6256      0.00000
     18      27.1845      0.00000
     19      28.1296      0.00000
     20      29.9959      0.00000

 k-point    41 :       0.2120    0.2120    0.4239
  band No.  band energies     occupation
      1      -4.5455      2.00000
      2       1.2532      2.00000
      3       2.7563      2.00000
      4       5.0465      2.00000
      5       8.8736      0.00000
      6      10.2380      0.00000
      7      10.5849      0.00000
      8      11.9149      0.00000
      9      12.2597      0.00000
     10      16.7998      0.00000
     11      17.5639      0.00000
     12      18.2527      0.00000
     13      19.8077      0.00000
     14      21.4435      0.00000
     15      23.5330      0.00000
     16      24.5278      0.00000
     17      26.0152      0.00000
     18      26.7762      0.00000
     19      28.3842      0.00000
     20      29.2071      0.00000

 k-point    42 :       0.1957    0.1957    0.3913
  band No.  band energies     occupation
      1      -4.7617      2.00000
      2       1.6071      2.00000
      3       3.0311      2.00000
      4       5.1997      2.00000
      5       8.9949      0.00000
      6       9.9979      0.00000
      7      10.3315      0.00000
      8      11.8308      0.00000
      9      12.2006      0.00000
     10      16.8312      0.00000
     11      16.8620      0.00000
     12      18.0073      0.00000
     13      20.0971      0.00000
     14      21.0292      0.00000
     15      23.2489      0.00000
     16      24.8040      0.00000
     17      26.4175      0.00000
     18      26.6118      0.00000
     19      28.4735      0.00000
     20      28.6315      0.00000

 k-point    43 :       0.1793    0.1793    0.3587
  band No.  band energies     occupation
      1      -4.9639      2.00000
      2       1.9795      2.00000
      3       3.3226      2.00000
      4       5.3439      2.00000
      5       9.0838      0.00000
      6       9.7765      0.00000
      7      10.0981      0.00000
      8      11.7878      0.00000
      9      12.1856      0.00000
     10      16.1240      0.00000
     11      16.7598      0.00000
     12      17.7984      0.00000
     13      19.9299      0.00000
     14      21.3190      0.00000
     15      22.7876      0.00000
     16      25.0303      0.00000
     17      26.6747      0.00000
     18      26.8268      0.00000
     19      27.8353      0.00000
     20      28.9438      0.00000

 k-point    44 :       0.1630    0.1630    0.3261
  band No.  band energies     occupation
      1      -5.1515      2.00000
      2       2.3663      2.00000
      3       3.6248      2.00000
      4       5.4768      2.00000
      5       9.1360      0.00000
      6       9.5743      0.00000
      7       9.8814      0.00000
      8      11.7745      0.00000
      9      12.2234      0.00000
     10      15.4582      0.00000
     11      16.5557      0.00000
     12      17.6217      0.00000
     13      19.4775      0.00000
     14      22.0354      0.00000
     15      22.2179      0.00000
     16      25.1071      0.00000
     17      26.8712      0.00000
     18      27.2391      0.00000
     19      27.3771      0.00000
     20      29.1878      0.00000

 k-point    45 :       0.1467    0.1467    0.2935
  band No.  band energies     occupation
      1      -5.3235      2.00000
      2       2.7673      2.00000
      3       3.9352      2.00000
      4       5.5936      2.00000
      5       9.1543      0.00000
      6       9.3882      0.00000
      7       9.6775      0.00000
      8      11.7642      0.00000
      9      12.2858      0.00000
     10      14.8517      0.00000
     11      16.2873      0.00000
     12      17.4701      0.00000
     13      19.0299      0.00000
     14      21.5849      0.00000
     15      22.8676      0.00000
     16      24.9305      0.00000
     17      27.1461      0.00000
     18      27.1991      0.00000
     19      27.6411      0.00000
     20      29.4151      0.00000

 k-point    46 :       0.1304    0.1304    0.2609
  band No.  band energies     occupation
      1      -5.4787      2.00000
      2       3.1838      2.00000
      3       4.2528      2.00000
      4       5.6957      2.00000
      5       9.1456      0.00000
      6       9.2240      0.00000
      7       9.4907      0.00000
      8      11.7172      0.00000
      9      12.4034      0.00000
     10      14.3427      0.00000
     11      15.9779      0.00000
     12      17.3568      0.00000
     13      18.6382      0.00000
     14      20.9407      0.00000
     15      23.7567      0.00000
     16      24.5379      0.00000
     17      27.2954      0.00000
     18      27.4764      0.00000
     19      28.0693      0.00000
     20      29.6384      0.00000

 k-point    47 :       0.1141    0.1141    0.2283
  band No.  band energies     occupation
      1      -5.6171      2.00000
      2       3.6092      2.00000
      3       4.5670      2.00000
      4       5.7821      2.00010
      5       9.0786      0.00000
      6       9.1142      0.00000
      7       9.3166      0.00000
      8      11.5789      0.00000
      9      12.5572      0.00000
     10      13.9710      0.00000
     11      15.6419      0.00000
     12      17.2699      0.00000
     13      18.2981      0.00000
     14      20.3007      0.00000
     15      24.0276      0.00000
     16      24.6605      0.00000
     17      27.5497      0.00000
     18      27.8301      0.00000
     19      28.4889      0.00000
     20      29.8458      0.00000

 k-point    48 :       0.0978    0.0978    0.1957
  band No.  band energies     occupation
      1      -5.7377      2.00000
      2       4.0419      2.00000
      3       4.8752      2.00000
      4       5.8532      2.00367
      5       8.9518      0.00000
      6       9.0677      0.00000
      7       9.1510      0.00000
      8      11.3134      0.00000
      9      12.7352      0.00000
     10      13.7650      0.00000
     11      15.2953      0.00000
     12      17.2168      0.00000
     13      18.0256      0.00000
     14      19.6671      0.00000
     15      23.4921      0.00000
     16      25.5853      0.00000
     17      27.8799      0.00000
     18      28.1952      0.00000
     19      28.9154      0.00000
     20      30.0370      0.00000

 k-point    49 :       0.0815    0.0815    0.1630
  band No.  band energies     occupation
      1      -5.8403      2.00000
      2       4.4768      2.00000
      3       5.1695      2.00000
      4       5.9100      2.02686
      5       8.8450      0.00000
      6       9.0057      0.00000
      7       9.0096      0.00000
      8      10.9451      0.00000
      9      12.9559      0.00000
     10      13.6975      0.00000
     11      14.9610      0.00000
     12      17.2025      0.00000
     13      17.8087      0.00000
     14      19.0869      0.00000
     15      22.9764      0.00000
     16      26.5102      0.00000
     17      28.2458      0.00000
     18      28.5582      0.00000
     19      29.3408      0.00000
     20      30.2170      0.00000

 k-point    50 :       0.0652    0.0652    0.1304
  band No.  band energies     occupation
      1      -5.9246      2.00000
      2       4.9051      2.00000
      3       5.4414      2.00000
      4       5.9537      2.06429
      5       8.7576     -0.00000
      6       8.8774      0.00000
      7       8.9429      0.00000
      8      10.5338      0.00000
      9      13.1946      0.00000
     10      13.7148      0.00000
     11      14.6561      0.00000
     12      17.2197      0.00000
     13      17.6435      0.00000
     14      18.5537      0.00000
     15      22.5059      0.00000
     16      27.4188      0.00000
     17      28.6271      0.00000
     18      28.9038      0.00000
     19      29.7829      0.00000
     20      30.4196      0.00000

 k-point    51 :       0.0489    0.0489    0.0978
  band No.  band energies     occupation
      1      -5.9904      2.00000
      2       5.3124      2.00000
      3       5.6769      2.00000
      4       5.9869      2.06023
      5       8.6896     -0.00000
      6       8.7669     -0.00000
      7       8.8607      0.00000
      8      10.1416      0.00000
      9      13.4347      0.00000
     10      13.7636      0.00000
     11      14.3974      0.00000
     12      17.2615      0.00000
     13      17.5187      0.00000
     14      18.0875      0.00000
     15      22.1035      0.00000
     16      28.2720      0.00000
     17      29.0199      0.00000
     18      29.2405      0.00000
     19      30.2678      0.00000
     20      30.5914      0.00000

 k-point    52 :       0.0326    0.0326    0.0652
  band No.  band energies     occupation
      1      -6.0376      2.00000
      2       5.6689      2.00000
      3       5.8636      2.00561
      4       6.0087      1.99898
      5       8.6410     -0.00000
      6       8.6795     -0.00000
      7       8.7576     -0.00000
      8       9.8268      0.00000
      9      13.6494      0.00000
     10      13.8136      0.00000
     11      14.2001      0.00000
     12      17.3109      0.00000
     13      17.4347      0.00000
     14      17.7095      0.00000
     15      21.7902      0.00000
     16      29.0364      0.00000
     17      29.3597      0.00000
     18      29.4898      0.00000
     19      30.6711      0.00000
     20      30.7714      0.00000

 k-point    53 :       0.0163    0.0163    0.0326
  band No.  band energies     occupation
      1      -6.0659      2.00000
      2       5.9277      2.04159
      3       5.9837      2.06421
      4       6.0213      1.92898
      5       8.6118     -0.00000
      6       8.6221     -0.00000
      7       8.6513     -0.00000
      8       9.6331      0.00000
      9      13.8039      0.00000
     10      13.8487      0.00000
     11      14.0763      0.00000
     12      17.3516      0.00000
     13      17.3841      0.00000
     14      17.4572      0.00000
     15      21.5896      0.00000
     16      29.5387      0.00000
     17      29.6139      0.00000
     18      29.6543      0.00000
     19      30.9672      0.00000
     20      30.9713      0.00000

 k-point    54 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -6.0753      2.00000
      2       6.0254      1.89986
      3       6.0254      1.89962
      4       6.0254      1.89962
      5       8.6020     -0.00000
      6       8.6020     -0.00000
      7       8.6020     -0.00000
      8       9.5703      0.00000
      9      13.8612      0.00000
     10      13.8612      0.00000
     11      14.0342      0.00000
     12      17.3674      0.00000
     13      17.3674      0.00000
     14      17.3674      0.00000
     15      21.5202      0.00000
     16      29.7121      0.00000
     17      29.7121      0.00000
     18      29.7121      0.00000
     19      31.0911      0.00000
     20      31.0911      0.00000

 k-point    55 :       0.0263    0.0263    0.0263
  band No.  band energies     occupation
      1      -6.0661      2.00000
      2       5.9179      2.03303
      3       6.0092      1.99667
      4       6.0092      1.99667
      5       8.6257     -0.00000
      6       8.6257     -0.00000
      7       8.6311     -0.00000
      8       9.6323      0.00000
      9      13.8271      0.00000
     10      13.8271      0.00000
     11      14.0754      0.00000
     12      17.3278      0.00000
     13      17.4316      0.00000
     14      17.4316      0.00000
     15      21.5878      0.00000
     16      29.5809      0.00000
     17      29.6141      0.00000
     18      29.6141      0.00000
     19      30.9762      0.00000
     20      30.9762      0.00000

 k-point    56 :       0.0526    0.0526    0.0526
  band No.  band energies     occupation
      1      -6.0384      2.00000
      2       5.6319      2.00000
      3       5.9627      2.06938
      4       5.9627      2.06938
      5       8.6741     -0.00000
      6       8.6937     -0.00000
      7       8.6937     -0.00000
      8       9.8274      0.00000
      9      13.7337      0.00000
     10      13.7337      0.00000
     11      14.1961      0.00000
     12      17.2190      0.00000
     13      17.6157      0.00000
     14      17.6157      0.00000
     15      21.7820      0.00000
     16      29.2425      0.00000
     17      29.2957      0.00000
     18      29.2957      0.00000
     19      30.7881      0.00000
     20      30.7881      0.00000

 k-point    57 :       0.0789    0.0789    0.0789
  band No.  band energies     occupation
      1      -5.9925      2.00000
      2       5.2337      2.00000
      3       5.8905      2.01491
      4       5.8905      2.01491
      5       8.6757     -0.00000
      6       8.7983     -0.00000
      7       8.7983     -0.00000
      8      10.1471      0.00000
      9      13.6026      0.00000
     10      13.6026      0.00000
     11      14.3873      0.00000
     12      17.0639      0.00000
     13      17.8975      0.00000
     14      17.8975      0.00000
     15      22.0814      0.00000
     16      28.7205      0.00000
     17      28.7205      0.00000
     18      28.7707      0.00000
     19      30.6242      0.00000
     20      30.6242      0.00000

 k-point    58 :       0.1053    0.1053    0.1053
  band No.  band energies     occupation
      1      -5.9282      2.00000
      2       4.7767      2.00000
      3       5.8019      2.00031
      4       5.8019      2.00031
      5       8.6316     -0.00000
      6       8.9288      0.00000
      7       8.9288      0.00000
      8      10.5503      0.00000
      9      13.4592      0.00000
     10      13.4592      0.00000
     11      14.6319      0.00000
     12      16.8999      0.00000
     13      18.2593      0.00000
     14      18.2593      0.00000
     15      22.4626      0.00000
     16      28.0584      0.00000
     17      28.0584      0.00000
     18      28.2593      0.00000
     19      30.5933      0.00000
     20      30.5933      0.00000

 k-point    59 :       0.1316    0.1316    0.1316
  band No.  band energies     occupation
      1      -5.8459      2.00000
      2       4.2895      2.00000
      3       5.7026      2.00000
      4       5.7026      2.00000
      5       8.5571     -0.00000
      6       9.0727      0.00000
      7       9.0727      0.00000
      8      10.9976      0.00000
      9      13.3260      0.00000
     10      13.3260      0.00000
     11      14.8974      0.00000
     12      16.7696      0.00000
     13      18.6800      0.00000
     14      18.6800      0.00000
     15      22.9025      0.00000
     16      27.3380      0.00000
     17      27.3380      0.00000
     18      27.7231      0.00000
     19      30.6011      0.00000
     20      30.6011      0.00000

 k-point    60 :       0.1579    0.1579    0.1579
  band No.  band energies     occupation
      1      -5.7459      2.00000
      2       3.7890      2.00000
      3       5.5983      2.00000
      4       5.5983      2.00000
      5       8.4699     -0.00000
      6       9.2176      0.00000
      7       9.2176      0.00000
      8      11.4668      0.00000
      9      13.2244      0.00000
     10      13.2244      0.00000
     11      15.1246      0.00000
     12      16.7414      0.00000
     13      19.1458      0.00000
     14      19.1458      0.00000
     15      23.3784      0.00000
     16      26.5964      0.00000
     17      26.5964      0.00000
     18      27.1912      0.00000
     19      30.6305      0.00000
     20      30.6305      0.00000

 k-point    61 :       0.1842    0.1842    0.1842
  band No.  band energies     occupation
      1      -5.6286      2.00000
      2       3.2851      2.00000
      3       5.4923      2.00000
      4       5.4923      2.00000
      5       8.3695     -0.00000
      6       9.3500      0.00000
      7       9.3500      0.00000
      8      11.9392      0.00000
      9      13.1670      0.00000
     10      13.1670      0.00000
     11      15.2336      0.00000
     12      16.8917      0.00000
     13      19.6395      0.00000
     14      19.6395      0.00000
     15      23.8542      0.00000
     16      25.8491      0.00000
     17      25.8491      0.00000
     18      26.6799      0.00000
     19      30.5751      0.00000
     20      30.5751      0.00000

 k-point    62 :       0.2105    0.2105    0.2105
  band No.  band energies     occupation
      1      -5.4944      2.00000
      2       2.7825      2.00000
      3       5.3904      2.00000
      4       5.3904      2.00000
      5       8.2658     -0.00000
      6       9.4601      0.00000
      7       9.4601      0.00000
      8      12.4077      0.00000
      9      13.1793      0.00000
     10      13.1793      0.00000
     11      15.2139      0.00000
     12      17.2391      0.00000
     13      20.1534      0.00000
     14      20.1534      0.00000
     15      24.2635      0.00000
     16      25.1359      0.00000
     17      25.1359      0.00000
     18      26.2905      0.00000
     19      30.6223      0.00000
     20      30.6223      0.00000

 k-point    63 :       0.2368    0.2368    0.2368
  band No.  band energies     occupation
      1      -5.3441      2.00000
      2       2.2916      2.00000
      3       5.2933      2.00000
      4       5.2933      2.00000
      5       8.1656     -0.00000
      6       9.5400      0.00000
      7       9.5400      0.00000
      8      12.8638      0.00000
      9      13.2684      0.00000
     10      13.2684      0.00000
     11      15.1267      0.00000
     12      17.7203      0.00000
     13      20.6742      0.00000
     14      20.6742      0.00000
     15      24.4169      0.00000
     16      24.4620      0.00000
     17      24.4620      0.00000
     18      26.1930      0.00000
     19      30.6687      0.00000
     20      30.6687      0.00000

 k-point    64 :       0.2632    0.2632    0.2632
  band No.  band energies     occupation
      1      -5.1786      2.00000
      2       1.8130      2.00000
      3       5.2034      2.00000
      4       5.2034      2.00000
      5       8.0717     -0.00000
      6       9.5829      0.00000
      7       9.5829      0.00000
      8      13.2913      0.00000
      9      13.4175      0.00000
     10      13.4175      0.00000
     11      15.0370      0.00000
     12      18.2781      0.00000
     13      21.1330      0.00000
     14      21.1330      0.00000
     15      23.8935      0.00000
     16      23.8935      0.00000
     17      24.2111      0.00000
     18      26.5019      0.00000
     19      30.7177      0.00000
     20      30.7177      0.00000

 k-point    65 :       0.2895    0.2895    0.2895
  band No.  band energies     occupation
      1      -4.9995      2.00000
      2       1.3495      2.00000
      3       5.1204      2.00000
      4       5.1204      2.00000
      5       7.9809     -0.00000
      6       9.5933      0.00000
      7       9.5933      0.00000
      8      13.6306      0.00000
      9      13.6306      0.00000
     10      13.6534      0.00000
     11      15.0059      0.00000
     12      18.8688      0.00000
     13      21.3647      0.00000
     14      21.3647      0.00000
     15      23.5642      0.00000
     16      23.5642      0.00000
     17      23.8182      0.00000
     18      27.0462      0.00000
     19      30.7433      0.00000
     20      30.7433      0.00000

 k-point    66 :       0.3158    0.3158    0.3158
  band No.  band energies     occupation
      1      -4.8085      2.00000
      2       0.9055      2.00000
      3       5.0463      2.00000
      4       5.0463      2.00000
      5       7.9004     -0.00000
      6       9.5797      0.00000
      7       9.5797      0.00000
      8      13.8890      0.00000
      9      13.9145      0.00000
     10      13.9145      0.00000
     11      15.1093      0.00000
     12      19.4521      0.00000
     13      21.2153      0.00000
     14      21.2153      0.00000
     15      23.4103      0.00000
     16      23.6580      0.00000
     17      23.6580      0.00000
     18      27.6910      0.00000
     19      30.7419      0.00000
     20      30.7419      0.00000

 k-point    67 :       0.3421    0.3421    0.3421
  band No.  band energies     occupation
      1      -4.6087      2.00000
      2       0.4846      2.00000
      3       4.9815      2.00000
      4       4.9815      2.00000
      5       7.8292     -0.00000
      6       9.5501      0.00000
      7       9.5501      0.00000
      8      13.9692      0.00000
      9      14.2547      0.00000
     10      14.2547      0.00000
     11      15.3819      0.00000
     12      19.9603      0.00000
     13      20.7646      0.00000
     14      20.7646      0.00000
     15      23.0907      0.00000
     16      24.0909      0.00000
     17      24.0909      0.00000
     18      28.3812      0.00000
     19      30.6944      0.00000
     20      30.6945      0.00000

 k-point    68 :       0.3684    0.3684    0.3684
  band No.  band energies     occupation
      1      -4.4043      2.00000
      2       0.0919      2.00000
      3       4.9263      2.00000
      4       4.9263      2.00000
      5       7.7681     -0.00000
      6       9.5125      0.00000
      7       9.5125      0.00000
      8      13.9541      0.00000
      9      14.6427      0.00000
     10      14.6427      0.00000
     11      15.7659      0.00000
     12      20.1946      0.00000
     13      20.1946      0.00000
     14      20.2731      0.00000
     15      22.9933      0.00000
     16      24.6803      0.00000
     17      24.6803      0.00000
     18      29.0786      0.00000
     19      30.5728      0.00000
     20      30.5733      0.00000

 k-point    69 :       0.3947    0.3947    0.3947
  band No.  band energies     occupation
      1      -4.2016      2.00000
      2      -0.2651      2.00000
      3       4.8812      2.00000
      4       4.8812      2.00000
      5       7.7186     -0.00000
      6       9.4737      0.00000
      7       9.4737      0.00000
      8      13.9065      0.00000
      9      15.0761      0.00000
     10      15.0761      0.00000
     11      16.1982      0.00000
     12      19.5961      0.00000
     13      19.5961      0.00000
     14      20.2828      0.00000
     15      23.2446      0.00000
     16      25.3411      0.00000
     17      25.3411      0.00000
     18      29.4403      0.00000
     19      30.0948      0.00000
     20      30.3425      0.00000

 k-point    70 :       0.4211    0.4211    0.4211
  band No.  band energies     occupation
      1      -4.0121      2.00000
      2      -0.5759      2.00000
      3       4.8457      2.00000
      4       4.8457      2.00000
      5       7.6788     -0.00000
      6       9.4386      0.00000
      7       9.4386      0.00000
      8      13.8536      0.00000
      9      15.5366      0.00000
     10      15.5366      0.00000
     11      16.6398      0.00000
     12      18.9883      0.00000
     13      18.9883      0.00000
     14      20.0482      0.00000
     15      23.7649      0.00000
     16      26.0384      0.00000
     17      26.0384      0.00000
     18      28.6862      0.00000
     19      29.9749      0.00000
     20      29.9749      0.00000

 k-point    71 :       0.4474    0.4474    0.4474
  band No.  band energies     occupation
      1      -3.8509      2.00000
      2      -0.8237      2.00000
      3       4.8203      2.00000
      4       4.8203      2.00000
      5       7.6504     -0.00000
      6       9.4112      0.00000
      7       9.4112      0.00000
      8      13.8112      0.00000
      9      16.0193      0.00000
     10      16.0193      0.00000
     11      17.0596      0.00000
     12      18.3976      0.00000
     13      18.3976      0.00000
     14      19.7150      0.00000
     15      24.4509      0.00000
     16      26.7542      0.00000
     17      26.7542      0.00000
     18      27.8116      0.00000
     19      29.4716      0.00000
     20      29.4716      0.00000

 k-point    72 :       0.4737    0.4737    0.4737
  band No.  band energies     occupation
      1      -3.7394      2.00000
      2      -0.9872      2.00000
      3       4.8050      2.00000
      4       4.8050      2.00000
      5       7.6332     -0.00000
      6       9.3940      0.00000
      7       9.3940      0.00000
      8      13.7841      0.00000
      9      16.4972      0.00000
     10      16.4972      0.00000
     11      17.3997      0.00000
     12      17.8542      0.00000
     13      17.8542      0.00000
     14      19.4087      0.00000
     15      25.2146      0.00000
     16      26.9488      0.00000
     17      27.4725      0.00000
     18      27.4725      0.00000
     19      28.8656      0.00000
     20      28.8656      0.00000

 k-point    73 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation
      1      -3.6990      2.00000
      2      -1.0452      2.00000
      3       4.7980      2.00000
      4       4.7980      2.00000
      5       7.6249     -0.00000
      6       9.3771      0.00000
      7       9.3771      0.00000
      8      13.7740      0.00000
      9      16.7827      0.00000
     10      16.7827      0.00000
     11      17.5301      0.00000
     12      17.5301      0.00000
     13      17.5400      0.00000
     14      19.2738      0.00000
     15      25.8451      0.00000
     16      26.2596      0.00000
     17      28.0556      0.00000
     18      28.0556      0.00000
     19      28.2839      0.00000
     20      28.2839      0.00000

 k-point    74 :       0.5000    0.4833    0.5167
  band No.  band energies     occupation
      1      -3.6891      2.00000
      2      -1.0396      2.00000
      3       4.7074      2.00000
      4       4.7808      2.00000
      5       7.7123     -0.00000
      6       9.3707      0.00000
      7       9.4279      0.00000
      8      13.8218      0.00000
      9      16.4754      0.00000
     10      16.6734      0.00000
     11      17.5471      0.00000
     12      17.6074      0.00000
     13      17.8725      0.00000
     14      19.3531      0.00000
     15      25.8567      0.00000
     16      26.2390      0.00000
     17      27.9186      0.00000
     18      27.9357      0.00000
     19      28.4013      0.00000
     20      28.4270      0.00000

 k-point    75 :       0.5000    0.4667    0.5333
  band No.  band energies     occupation
      1      -3.6595      2.00000
      2      -1.0236      2.00000
      3       4.4647      2.00000
      4       4.7244      2.00000
      5       7.9258     -0.00000
      6       9.3235      0.00000
      7       9.5532      0.00000
      8      13.9485      0.00000
      9      15.9639      0.00000
     10      16.4269      0.00000
     11      17.5674      0.00000
     12      17.7325      0.00000
     13      18.4319      0.00000
     14      19.5745      0.00000
     15      25.8121      0.00000
     16      26.1606      0.00000
     17      27.6929      0.00000
     18      27.7274      0.00000
     19      28.4639      0.00000
     20      28.6072      0.00000

 k-point    76 :       0.5000    0.4500    0.5500
  band No.  band energies     occupation
      1      -3.6104      2.00000
      2      -0.9980      2.00000
      3       4.1335      2.00000
      4       4.6311      2.00000
      5       8.1898     -0.00000
      6       9.2611      0.00000
      7       9.7812      0.00000
      8      14.1107      0.00000
      9      15.4381      0.00000
     10      16.1761      0.00000
     11      17.6011      0.00000
     12      17.8538      0.00000
     13      19.0368      0.00000
     14      19.9011      0.00000
     15      25.7297      0.00000
     16      26.0095      0.00000
     17      27.5134      0.00000
     18      27.5421      0.00000
     19      28.3414      0.00000
     20      28.7500      0.00000

 k-point    77 :       0.5000    0.4333    0.5667
  band No.  band energies     occupation
      1      -3.5418      2.00000
      2      -0.9648      2.00000
      3       3.7627      2.00000
      4       4.5023      2.00000
      5       8.4438     -0.00000
      6       9.2002      0.00000
      7      10.1252      0.00000
      8      14.2252      0.00000
      9      14.9224      0.00000
     10      16.0232      0.00000
     11      17.6481      0.00000
     12      17.9726      0.00000
     13      19.6624      0.00000
     14      20.2948      0.00000
     15      25.6040      0.00000
     16      25.7800      0.00000
     17      27.4031      0.00000
     18      27.4080      0.00000
     19      28.0137      0.00000
     20      28.8426      0.00000

 k-point    78 :       0.5000    0.4167    0.5833
  band No.  band energies     occupation
      1      -3.4540      2.00000
      2      -0.9267      2.00000
      3       3.3832      2.00000
      4       4.3396      2.00000
      5       8.6663     -0.00000
      6       9.1565      0.00000
      7      10.5778      0.00000
      8      14.1920      0.00000
      9      14.4216      0.00000
     10      16.0623      0.00000
     11      17.7079      0.00000
     12      18.0994      0.00000
     13      20.3013      0.00000
     14      20.7264      0.00000
     15      25.4334      0.00000
     16      25.4772      0.00000
     17      27.3225      0.00000
     18      27.3677      0.00000
     19      27.4756      0.00000
     20      28.8708      0.00000

 k-point    79 :       0.5000    0.4000    0.6000
  band No.  band energies     occupation
      1      -3.3473      2.00000
      2      -0.8881      2.00000
      3       3.0139      2.00000
      4       4.1475      2.00000
      5       8.8642      0.00000
      6       9.1385      0.00000
      7      11.1151      0.00000
      8      13.9388      0.00000
      9      13.9940      0.00000
     10      16.2882      0.00000
     11      17.7799      0.00000
     12      18.2550      0.00000
     13      20.9464      0.00000
     14      21.1767      0.00000
     15      25.1148      0.00000
     16      25.2189      0.00000
     17      26.8321      0.00000
     18      27.2826      0.00000
     19      27.3695      0.00000
     20      28.7910      0.00000

 k-point    80 :       0.5000    0.3833    0.6167
  band No.  band energies     occupation
      1      -3.2222      2.00000
      2      -0.8554      2.00000
      3       2.6705      2.00000
      4       3.9312      2.00000
      5       9.0515      0.00000
      6       9.1528      0.00000
      7      11.7130      0.00000
      8      13.4756      0.00000
      9      13.6975      0.00000
     10      16.6067      0.00000
     11      17.8636      0.00000
     12      18.4646      0.00000
     13      21.5924      0.00000
     14      21.6318      0.00000
     15      24.6864      0.00000
     16      24.9807      0.00000
     17      26.1857      0.00000
     18      27.2689      0.00000
     19      27.3872      0.00000
     20      28.6465      0.00000

 k-point    81 :       0.5000    0.3667    0.6333
  band No.  band energies     occupation
      1      -3.0795      2.00000
      2      -0.8372      2.00000
      3       2.3656      2.00000
      4       3.6958      2.00000
      5       9.1985      0.00000
      6       9.2388      0.00000
      7      12.3589      0.00000
      8      13.0294      0.00000
      9      13.3545      0.00000
     10      16.9230      0.00000
     11      17.9585      0.00000
     12      18.7581      0.00000
     13      22.0782      0.00000
     14      22.2231      0.00000
     15      24.1654      0.00000
     16      24.7304      0.00000
     17      25.6214      0.00000
     18      27.2483      0.00000
     19      27.3959      0.00000
     20      28.4749      0.00000

 k-point    82 :       0.5000    0.3500    0.6500
  band No.  band energies     occupation
      1      -2.9194      2.00000
      2      -0.8441      2.00000
      3       2.1156      2.00000
      4       3.4498      2.00000
      5       9.2817      0.00000
      6       9.4327      0.00000
      7      12.6088      0.00000
      8      12.9996      0.00000
      9      13.0277      0.00000
     10      17.1761      0.00000
     11      18.0651      0.00000
     12      19.1594      0.00000
     13      22.4878      0.00000
     14      22.8345      0.00000
     15      23.5662      0.00000
     16      24.5012      0.00000
     17      25.1935      0.00000
     18      27.1696      0.00000
     19      27.3878      0.00000
     20      28.3203      0.00000

 k-point    83 :       0.5000    0.3333    0.6667
  band No.  band energies     occupation
      1      -2.7434      2.00000
      2      -0.8874      2.00000
      3       1.9325      2.00000
      4       3.1988      2.00000
      5       9.4023      0.00000
      6       9.6373      0.00000
      7      12.2116      0.00000
      8      12.6437      0.00000
      9      13.7150      0.00000
     10      17.3432      0.00000
     11      18.1846      0.00000
     12      19.6615      0.00000
     13      22.5811      0.00000
     14      23.1976      0.00000
     15      23.3674      0.00000
     16      24.3514      0.00000
     17      24.9007      0.00000
     18      26.9979      0.00000
     19      27.3441      0.00000
     20      28.1430      0.00000

 k-point    84 :       0.5000    0.3167    0.6833
  band No.  band energies     occupation
      1      -2.5527      2.00000
      2      -0.9753      2.00000
      3       1.8253      2.00000
      4       2.9482      2.00000
      5       9.5483      0.00000
      6       9.8477      0.00000
      7      11.8370      0.00000
      8      12.2911      0.00000
      9      14.4100      0.00000
     10      17.4313      0.00000
     11      18.3137      0.00000
     12      20.2045      0.00000
     13      22.0031      0.00000
     14      23.4708      0.00000
     15      23.6033      0.00000
     16      24.4525      0.00000
     17      24.6961      0.00000
     18      26.7403      0.00000
     19      27.2449      0.00000
     20      27.7050      0.00000

 k-point    85 :       0.5000    0.3000    0.7000
  band No.  band energies     occupation
      1      -2.3494      2.00000
      2      -1.1089      2.00000
      3       1.7952      2.00000
      4       2.7046      2.00000
      5       9.7224      0.00000
      6      10.0667      0.00000
      7      11.4920      0.00000
      8      11.9542      0.00000
      9      15.0944      0.00000
     10      17.4305      0.00000
     11      18.4705      0.00000
     12      20.6175      0.00000
     13      21.4863      0.00000
     14      23.5014      0.00000
     15      23.8167      0.00000
     16      24.6470      0.00000
     17      24.8475      0.00000
     18      26.4147      0.00000
     19      26.9968      0.00000
     20      27.0942      0.00000

 k-point    86 :       0.5000    0.2833    0.7167
  band No.  band energies     occupation
      1      -2.1359      2.00000
      2      -1.2807      2.00000
      3       1.8361      2.00000
      4       2.4753      2.00000
      5       9.9204      0.00000
      6      10.2755      0.00000
      7      11.2019      0.00000
      8      11.6354      0.00000
      9      15.7482      0.00000
     10      17.3450      0.00000
     11      18.6669      0.00000
     12      20.3260      0.00000
     13      21.7170      0.00000
     14      23.2976      0.00000
     15      24.1233      0.00000
     16      24.7613      0.00000
     17      25.2570      0.00000
     18      26.0626      0.00000
     19      26.3271      0.00000
     20      26.9120      0.00000

 k-point    87 :       0.5000    0.2667    0.7333
  band No.  band energies     occupation
      1      -1.9156      2.00000
      2      -1.4797      2.00000
      3       1.9366      2.00000
      4       2.2659      2.00000
      5      10.1338      0.00000
      6      10.4088      0.00000
      7      11.0325      0.00000
      8      11.3440      0.00000
      9      16.3371      0.00000
     10      17.1493      0.00000
     11      18.9316      0.00000
     12      19.7748      0.00000
     13      22.2366      0.00000
     14      23.0438      0.00000
     15      24.4209      0.00000
     16      25.0462      0.00000
     17      25.2575      0.00000
     18      25.7271      0.00000
     19      26.0741      0.00000
     20      26.6558      0.00000

 k-point    88 :       0.5000    0.2500    0.7500
  band No.  band energies     occupation
      1      -1.6946      2.00000
      2      -1.6946      2.00000
      3       2.0833      2.00000
      4       2.0833      2.00000
      5      10.3318      0.00000
      6      10.3318      0.00000
      7      11.1074      0.00000
      8      11.1074      0.00000
      9      16.8144      0.00000
     10      16.8145      0.00000
     11      19.2937      0.00000
     12      19.2937      0.00000
     13      22.6946      0.00000
     14      22.6946      0.00000
     15      24.8056      0.00000
     16      24.8056      0.00000
     17      25.3796      0.00000
     18      25.3798      0.00000
     19      26.3451      0.00000
     20      26.3452      0.00000

 k-point    89 :       0.5000    0.2250    0.7250
  band No.  band energies     occupation
      1      -1.6994      2.00000
      2      -1.6993      2.00000
      3       2.1034      2.00000
      4       2.1035      2.00000
      5      10.0083      0.00000
      6      10.0084      0.00000
      7      11.4527      0.00000
      8      11.4527      0.00000
      9      16.8135      0.00000
     10      16.8135      0.00000
     11      19.2832      0.00000
     12      19.2832      0.00000
     13      22.7216      0.00000
     14      22.7216      0.00000
     15      24.7348      0.00000
     16      24.7349      0.00000
     17      25.1013      0.00000
     18      25.1015      0.00000
     19      26.6858      0.00000
     20      26.6862      0.00000

 k-point    90 :       0.5000    0.2000    0.7000
  band No.  band energies     occupation
      1      -1.7127      2.00000
      2      -1.7127      2.00000
      3       2.1628      2.00000
      4       2.1628      2.00000
      5       9.4883      0.00000
      6       9.4883      0.00000
      7      12.0391      0.00000
      8      12.0392      0.00000
      9      16.8117      0.00000
     10      16.8118      0.00000
     11      19.2589      0.00000
     12      19.2589      0.00000
     13      22.7915      0.00000
     14      22.7916      0.00000
     15      24.2657      0.00000
     16      24.2659      0.00000
     17      24.9997      0.00000
     18      24.9998      0.00000
     19      27.2730      0.00000
     20      27.2735      0.00000

 k-point    91 :       0.5000    0.1750    0.6750
  band No.  band energies     occupation
      1      -1.7331      2.00000
      2      -1.7331      2.00000
      3       2.2579      2.00000
      4       2.2579      2.00000
      5       8.9644      0.00000
      6       8.9645      0.00000
      7      12.6742      0.00000
      8      12.6743      0.00000
      9      16.8096      0.00000
     10      16.8096      0.00000
     11      19.2224      0.00000
     12      19.2224      0.00000
     13      22.8316      0.00000
     14      22.8316      0.00000
     15      23.7019      0.00000
     16      23.7022      0.00000
     17      25.0685      0.00000
     18      25.0686      0.00000
     19      27.8190      0.00000
     20      27.8195      0.00000

 k-point    92 :       0.5000    0.1500    0.6500
  band No.  band energies     occupation
      1      -1.7583      2.00000
      2      -1.7583      2.00000
      3       2.3829      2.00000
      4       2.3830      2.00000
      5       8.4625     -0.00000
      6       8.4625     -0.00000
      7      13.3365      0.00000
      8      13.3366      0.00000
      9      16.8068      0.00000
     10      16.8068      0.00000
     11      19.1815      0.00000
     12      19.1815      0.00000
     13      22.5353      0.00000
     14      22.5354      0.00000
     15      23.4903      0.00000
     16      23.4904      0.00000
     17      25.1871      0.00000
     18      25.1872      0.00000
     19      28.1558      0.00000
     20      28.1562      0.00000

 k-point    93 :       0.5000    0.1250    0.6250
  band No.  band energies     occupation
      1      -1.7851      2.00000
      2      -1.7851      2.00000
      3       2.5312      2.00000
      4       2.5312      2.00000
      5       8.0011     -0.00000
      6       8.0011     -0.00000
      7      14.0044      0.00000
      8      14.0044      0.00000
      9      16.8141      0.00000
     10      16.8141      0.00000
     11      19.1348      0.00000
     12      19.1348      0.00000
     13      21.9202      0.00000
     14      21.9203      0.00000
     15      23.6675      0.00000
     16      23.6675      0.00000
     17      25.3470      0.00000
     18      25.3470      0.00000
     19      28.1547      0.00000
     20      28.1549      0.00000

 k-point    94 :       0.5000    0.1000    0.6000
  band No.  band energies     occupation
      1      -1.8111      2.00000
      2      -1.8111      2.00000
      3       2.6902      2.00000
      4       2.6902      2.00000
      5       7.5860     -0.00000
      6       7.5860     -0.00000
      7      14.6659      0.00000
      8      14.6659      0.00000
      9      16.8247      0.00000
     10      16.8247      0.00000
     11      19.0881      0.00000
     12      19.0881      0.00000
     13      21.2312      0.00000
     14      21.2312      0.00000
     15      23.9576      0.00000
     16      23.9577      0.00000
     17      25.5218      0.00000
     18      25.5219      0.00000
     19      27.8838      0.00000
     20      27.8839      0.00000

 k-point    95 :       0.5000    0.0750    0.5750
  band No.  band energies     occupation
      1      -1.8338      2.00000
      2      -1.8338      2.00000
      3       2.8469      2.00000
      4       2.8470      2.00000
      5       7.2328     -0.00000
      6       7.2329     -0.00000
      7      15.3008      0.00000
      8      15.3008      0.00000
      9      16.8560      0.00000
     10      16.8560      0.00000
     11      19.0514      0.00000
     12      19.0514      0.00000
     13      20.5501      0.00000
     14      20.5502      0.00000
     15      24.3078      0.00000
     16      24.3079      0.00000
     17      25.7100      0.00000
     18      25.7100      0.00000
     19      27.4858      0.00000
     20      27.4858      0.00000

 k-point    96 :       0.5000    0.0500    0.5500
  band No.  band energies     occupation
      1      -1.8518      2.00000
      2      -1.8518      2.00000
      3       2.9825      2.00000
      4       2.9825      2.00000
      5       6.9519     -0.00000
      6       6.9519     -0.00000
      7      15.8513      0.00000
      8      15.8513      0.00000
      9      16.9357      0.00000
     10      16.9357      0.00000
     11      18.9857      0.00000
     12      18.9858      0.00000
     13      19.9088      0.00000
     14      19.9089      0.00000
     15      24.6742      0.00000
     16      24.6743      0.00000
     17      25.8842      0.00000
     18      25.8842      0.00000
     19      27.0279      0.00000
     20      27.0279      0.00000

 k-point    97 :       0.5000    0.0250    0.5250
  band No.  band energies     occupation
      1      -1.8632      2.00000
      2      -1.8632      2.00000
      3       3.0763      2.00000
      4       3.0764      2.00000
      5       6.7698     -0.00000
      6       6.7699     -0.00000
      7      16.2054      0.00000
      8      16.2054      0.00000
      9      17.1124      0.00000
     10      17.1124      0.00000
     11      18.8786      0.00000
     12      18.8787      0.00000
     13      19.4427      0.00000
     14      19.4428      0.00000
     15      25.0227      0.00000
     16      25.0229      0.00000
     17      25.9979      0.00000
     18      25.9979      0.00000
     19      26.6367      0.00000
     20      26.6368      0.00000

 k-point    98 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation
      1      -1.8670      2.00000
      2      -1.8670      2.00000
      3       3.1102      2.00000
      4       3.1103      2.00000
      5       6.7080     -0.00000
      6       6.7081     -0.00000
      7      16.3116      0.00000
      8      16.3116      0.00000
      9      17.2468      0.00000
     10      17.2468      0.00000
     11      18.7767      0.00000
     12      18.7767      0.00000
     13      19.2925      0.00000
     14      19.2925      0.00000
     15      25.2029      0.00000
     16      25.2031      0.00000
     17      26.0091      0.00000
     18      26.0092      0.00000
     19      26.4822      0.00000
     20      26.4822      0.00000


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


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

 pseudopotential strength for first ion, spin component:           1
 18.398  25.668   0.000   0.000   0.000   0.000   0.000   0.000
 25.668  35.816   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.178  -0.000  -0.000   7.785  -0.000  -0.000
  0.000   0.000  -0.000   4.178  -0.000  -0.000   7.785  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.785
  0.000   0.000   7.785  -0.000  -0.000  14.517  -0.000  -0.000
  0.000   0.000  -0.000   7.785  -0.000  -0.000  14.517  -0.000
  0.000   0.000  -0.000  -0.000   7.785  -0.000  -0.000  14.517
 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   0.000   0.667   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.667   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.667   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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 ----------------------------------------


    CHARGE:  cpu time    0.0060: real time    0.0058
    FORLOC:  cpu time    0.0000: real time    0.0000
    FORNL :  cpu time    0.0050: real time    0.0049
    STRESS:  cpu time    0.0450: real time    0.0451
    FORCOR:  cpu time    0.0010: real time    0.0013
    FORHAR:  cpu time    0.0010: real time    0.0004
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.42053     3.42053     3.42053
  Ewald     -76.61114   -76.61114   -76.61114    -0.00000     0.00000     0.00000
  Hartree     5.52643     5.52643     5.52643    -0.00000    -0.00000    -0.00000
  E(xc)     -25.56139   -25.56139   -25.56139     0.00000     0.00000     0.00000
  Local     -30.57356   -30.57356   -30.57356     0.00007     0.00007     0.00007
  n-local    77.91558    79.58243    75.22791    -1.14353    -2.04904    -0.79476
  augment   -11.05750   -11.05750   -11.05750    -0.00008    -0.00008    -0.00008
  Kinetic    62.47027    61.75317    59.13231    -1.52809    -1.61367    -1.15434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.83727     3.83727     3.83727    -0.00000    -0.00000    -0.00000
  in kB     156.17485   156.17485   156.17485    -0.00000    -0.00000    -0.00000
  external pressure =      156.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      200.00
  volume of cell :       39.37
      direct lattice vectors                 reciprocal lattice vectors
     2.700000000  0.000000000  2.700000000     0.185185185 -0.185185185  0.185185185
     2.700000000  2.700000000  0.000000000     0.185185185  0.185185185 -0.185185185
     0.000000000  2.700000000  2.700000000    -0.185185185  0.185185185  0.185185185

  length of vectors
     3.818376618  3.818376618  3.818376618     0.320750150  0.320750150  0.320750150


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.820E-05 0.797E-05 0.797E-05   -.472E-14 -.497E-14 0.835E-14   -.990E-16 -.150E-15 -.843E-16   0.539E-07 0.519E-07 0.519E-07
   -.820E-05 -.797E-05 -.797E-05   0.512E-14 0.525E-14 -.904E-14   0.945E-16 0.139E-15 0.940E-16   -.539E-07 -.519E-07 -.519E-07
 -----------------------------------------------------------------------------------------------
   -.167E-13 -.261E-13 -.219E-13   0.401E-15 0.284E-15 -.681E-15   -.451E-17 -.111E-16 0.971E-17   0.478E-15 -.267E-15 -.116E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.35000      1.35000      1.35000        -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  =        -7.67396035 eV

  energy  without entropy=       -7.67535241  energy(sigma->0) =       -7.67442437



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


    POTLOK:  cpu time    0.0030: real time    0.0027


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


 writing wavefunctions
     LOOP+:  cpu time   15.1667: real time   15.2682
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    32500. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1765. kBytes
   fftplans  :         68. kBytes
   grid      :        191. kBytes
   one-center:          6. kBytes
   wavefun   :        470. kBytes



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

                  Total CPU time used (sec):       15.747
                            User time (sec):        4.754
                          System time (sec):       10.992
                         Elapsed time (sec):       15.987

                   Maximum memory used (kb):       47520.
                   Average memory used (kb):           0.

                          Minor page faults:       278502
                          Major page faults:            7
                 Voluntary context switches:          694
