 vasp.6.1.0 28Jan20 (build May 01 2020 08:08:17) complex                        
  
 executed on             LinuxIFC date 2023.10.11  20:38:49
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The value NPAR = 4 specified in the INCAR file was overwritten,         |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE C 08Apr2002                   
   SHA256 =  253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95 C/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
 
 
 POSCAR:  C
  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  0.250  0.250  0.250-   2 1.55   2 1.55   2 1.55   2 1.55
   2  0.000  0.000  0.000-   1 1.55   1 1.55   1 1.55   1 1.55
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5719533033
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.7859766517,   1.7859766517)
 A2 = (   1.7859766517,   0.0000000000,   1.7859766517)
 A3 = (   1.7859766517,   1.7859766517,   0.0000000000)


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


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

                                     Primitive cell                                     

  volume of cell :      11.3935

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  1.785976652  1.785976652    -0.279958867  0.279958867  0.279958867
     1.785976652  0.000000000  1.785976652     0.279958867 -0.279958867  0.279958867
     1.785976652  1.785976652  0.000000000     0.279958867  0.279958867 -0.279958867

  length of vectors
     2.525752403  2.525752403  2.525752403     0.484902982  0.484902982  0.484902982

  position of ions in fractional coordinates (direct lattice)
     0.250000000  0.250000000  0.250000000
     0.000000000  0.000000000  0.000000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: A                                       

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000    -0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    9     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000    -1.000000    -0.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   13     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   14     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   15     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     1.000000     0.000000    -0.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     0.000000    -1.000000    -0.000000     0.000000     0.000000     0.000000
   21     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.707107    -0.707107    -0.000000     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   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     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.000000     0.707107     0.707107     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000    -0.000000     0.000000    -1.000000     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     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000    -1.000000    -0.000000     0.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.707107     0.000000     0.707107     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     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.707107     0.707107     0.000000     0.250000     0.250000     0.250000
   42     1.000000    90.000000     1.000000     0.000000    -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    -1.000000    -0.000000     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     0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.707107    -0.707107    -0.000000     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.707107     0.000000    -0.707107     0.250000     0.250000     0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000 -0.000000  0.000000      4.000000
  0.500000 -0.000000  0.000000      4.000000
  0.250000  0.250000 -0.000000      2.000000
  0.500000  0.250000  0.000000     12.000000
 -0.250000  0.250000 -0.000000      4.000000
  0.500000  0.500000 -0.000000      3.000000
 -0.250000  0.250000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.069990  0.069990  0.069990      4.000000
 -0.139979  0.139979  0.139979      4.000000
 -0.000000 -0.000000  0.139979      2.000000
 -0.069990  0.069990  0.209969     12.000000
  0.139979 -0.139979  0.000000      4.000000
 -0.000000 -0.000000  0.279959      3.000000
  0.279959  0.000000 -0.139979      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    128
   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 =   8000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8485
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   40
   support grid    NGXF=    40 NGYF=   40 NGZF=   40
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  13.16, 13.16, 13.16 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.33, 26.33, 26.33 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   4.70  4.70  4.70*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    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  = 0.1000    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 = 0.63E+47 mass=  -0.146E-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 =  12.01
  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 =     0;   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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.20E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.70        38.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.455076  2.749695 28.806888  2.117247
  Thomas-Fermi vector in A             =   2.572153
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          124
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      520.00
  volume of cell :       11.39
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.785976652  1.785976652    -0.279958867  0.279958867  0.279958867
     1.785976652  0.000000000  1.785976652     0.279958867 -0.279958867  0.279958867
     1.785976652  1.785976652  0.000000000     0.279958867  0.279958867 -0.279958867

  length of vectors
     2.525752403  2.525752403  2.525752403     0.484902982  0.484902982  0.484902982


 
 k-points in units of 2pi/SCALE and weight: A                                       
   0.00000000  0.00000000  0.00000000       0.031
  -0.06998972  0.06998972  0.06998972       0.125
  -0.13997943  0.13997943  0.13997943       0.125
  -0.00000000 -0.00000000  0.13997943       0.062
  -0.06998972  0.06998972  0.20996915       0.375
   0.13997943 -0.13997943  0.00000000       0.125
  -0.00000000 -0.00000000  0.27995887       0.094
   0.27995887  0.00000000 -0.13997943       0.062
 
 k-points in reciprocal lattice and weights: A                                       
   0.00000000  0.00000000  0.00000000       0.031
   0.25000000 -0.00000000  0.00000000       0.125
   0.50000000 -0.00000000  0.00000000       0.125
   0.25000000  0.25000000 -0.00000000       0.062
   0.50000000  0.25000000  0.00000000       0.375
  -0.25000000  0.25000000 -0.00000000       0.125
   0.50000000  0.50000000 -0.00000000       0.094
  -0.25000000  0.25000000  0.50000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.25000000  0.25000000  0.25000000
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.89298833  0.89298833  0.89298833
   0.00000000  0.00000000  0.00000000
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:     331
 k-point   2 :   0.2500-0.0000 0.0000  plane waves:     305
 k-point   3 :   0.5000-0.0000 0.0000  plane waves:     302
 k-point   4 :   0.2500 0.2500-0.0000  plane waves:     303
 k-point   5 :   0.5000 0.2500 0.0000  plane waves:     307
 k-point   6 :  -0.2500 0.2500-0.0000  plane waves:     307
 k-point   7 :   0.5000 0.5000-0.0000  plane waves:     302
 k-point   8 :  -0.2500 0.2500 0.5000  plane waves:     308

 maximum and minimum number of plane-waves per node :       331      302

 maximum number of plane-waves:       331
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   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    36107. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        180. kBytes
   fftplans  :       1158. kBytes
   grid      :       1913. kBytes
   one-center:          6. kBytes
   wavefun   :       2850. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 40   NGY  = 40   NGZ  = 40)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3959 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.788
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0009: real time    0.0009


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


    POTLOK:  cpu time    0.0124: real time    0.0124
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5341: real time    0.5468
       DOS:  cpu time    0.0011: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    0.5488: real time    0.5712

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.2409821E+02  (-0.2618294E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -17.70964068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.37786058
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00352619
  eigenvalues    EBANDS =        39.89163248
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        24.09820959 eV

  energy without entropy =       24.10173578  energy(sigma->0) =       24.09997269


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




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


     EDDAV:  cpu time    0.5650: real time    0.5835
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5653: real time    0.5837

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.4172990E+02  (-0.3875690E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -17.70964068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.37786058
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -1.84178947
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.63168617 eV

  energy without entropy =      -17.63168617  energy(sigma->0) =      -17.63168617


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




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


     EDDAV:  cpu time    0.5935: real time    0.5943
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5937: real time    0.5945

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.6298840E+00  (-0.6271044E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -17.70964068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.37786058
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.47167342
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.26157012 eV

  energy without entropy =      -18.26157012  energy(sigma->0) =      -18.26157012


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




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


     EDDAV:  cpu time    0.5699: real time    0.5702
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5701: real time    0.5704

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.7261571E-04  (-0.7261216E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -17.70964068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.37786058
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.47174604
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.26164274 eV

  energy without entropy =      -18.26164274  energy(sigma->0) =      -18.26164274


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




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


     EDDAV:  cpu time    0.5077: real time    0.5077
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0006: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    0.5125: real time    0.5325

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2402771E-09  (-0.3679823E-09)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2111975 magnetization 

 Broyden mixing:
  rms(total) = 0.57306E+00    rms(broyden)= 0.57299E+00
  rms(prec ) = 0.19348E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -17.70964068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.37786058
  PAW double counting   =       217.04409276     -218.18290438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.47174604
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.26164274 eV

  energy without entropy =      -18.26164274  energy(sigma->0) =      -18.26164274


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




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


    POTLOK:  cpu time    0.0109: real time    0.0109
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5974: real time    0.5975
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.6141: real time    0.6141

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.5266754E+00  (-0.6878318E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2066196 magnetization 

 Broyden mixing:
  rms(total) = 0.34665E+00    rms(broyden)= 0.34664E+00
  rms(prec ) = 0.10579E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3386
  2.3386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -21.71872393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.73609527
  PAW double counting   =       379.08558012     -380.35335196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.83473810
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.73496738 eV

  energy without entropy =      -17.73496738  energy(sigma->0) =      -17.73496738


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




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


    POTLOK:  cpu time    0.0107: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5661: real time    0.5662
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5835: real time    0.5836

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.1794736E+00  (-0.7774985E-02)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2017488 magnetization 

 Broyden mixing:
  rms(total) = 0.78988E-01    rms(broyden)= 0.78975E-01
  rms(prec ) = 0.11922E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1682
  1.9116  2.4249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -26.93195671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.21377827
  PAW double counting   =       691.39525505     -692.78656743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.87330201
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.55549380 eV

  energy without entropy =      -17.55549380  energy(sigma->0) =      -17.55549380


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




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


    POTLOK:  cpu time    0.0107: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5644: real time    0.5644
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5809: real time    0.5810

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.1624807E-02  (-0.3435011E-04)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2018467 magnetization 

 Broyden mixing:
  rms(total) = 0.55351E-02    rms(broyden)= 0.55302E-02
  rms(prec ) = 0.15763E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0597
  1.4281  2.3755  2.3755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -27.08249968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.23276813
  PAW double counting   =       778.04054168     -779.40447401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.97585025
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.55711860 eV

  energy without entropy =      -17.55711860  energy(sigma->0) =      -17.55711860


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




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


    POTLOK:  cpu time    0.0107: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5862: real time    0.5866
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0043: real time    0.0043
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.6031: real time    0.6035

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.5316607E-04  (-0.3889582E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2019301 magnetization 

 Broyden mixing:
  rms(total) = 0.34947E-02    rms(broyden)= 0.34947E-02
  rms(prec ) = 0.54493E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0534
  0.9824  2.7535  2.4637  2.0141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -27.02819533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.22832327
  PAW double counting   =       779.92660011     -781.28549851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.92090366
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.55717177 eV

  energy without entropy =      -17.55717177  energy(sigma->0) =      -17.55717177


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




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


    POTLOK:  cpu time    0.0109: real time    0.0109
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5659: real time    0.5659
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5826: real time    0.5826

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.1742600E-04  (-0.1181892E-06)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2019222 magnetization 

 Broyden mixing:
  rms(total) = 0.12695E-03    rms(broyden)= 0.12687E-03
  rms(prec ) = 0.45980E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8588
  2.7924  2.4485  2.0210  1.0160  1.0160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -27.04585138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.22991016
  PAW double counting   =       776.29500466     -777.65427161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.93732395
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.55718920 eV

  energy without entropy =      -17.55718920  energy(sigma->0) =      -17.55718920


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




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


    POTLOK:  cpu time    0.0107: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.4958: real time    0.4959
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5079: real time    0.5080

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6691823E-07  (-0.8625857E-09)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2019222 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.83984161
  Ewald energy   TEWEN  =      -347.45693321
  -Hartree energ DENC   =       -27.04798481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.23009826
  PAW double counting   =       776.24965484     -777.60900428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.93935170
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.55718926 eV

  energy without entropy =      -17.55718926  energy(sigma->0) =      -17.55718926


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.2857       2 -45.2857
 
 
 
 E-fermi :  10.9344     XC(G=0): -13.1946     alpha+bet :-17.5930


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.6981      2.00000
      2       9.7563      2.00000
      3       9.7563      2.00000
      4       9.7563      2.00000
      5      15.3120      0.00000
      6      15.3120      0.00000
      7      15.3120      0.00000
      8      22.9877      0.00000
      9      28.9512      0.00000
     10      36.1778      0.00000
     11      36.1778      0.00000
     12      37.1654      0.00000
     13      37.1654      0.00000
     14      37.1654      0.00000
     15      44.4219      0.00000
     16      56.7815      0.00000
     17      56.7815      0.00000
     18      56.7815      0.00000
     19      76.9722      0.00000
     20      76.9722      0.00000
     21      76.9722      0.00000
     22      81.3443      0.00000
     23      81.3443      0.00000
     24      83.8175      0.00000
     25      83.8175      0.00000
     26      83.8175      0.00000
     27      88.6083      0.00000
     28      88.6083      0.00000
     29      88.6083      0.00000
     30      96.4968      0.00000
     31     108.7571      0.00000
     32     108.7571      0.00000
     33     108.7571      0.00000
     34     114.1555      0.00000
     35     114.1555      0.00000
     36     114.1555      0.00000
     37     114.7735      0.00000
     38     114.7735      0.00000
     39     114.8409      0.00000
     40     114.8409      0.00000
     41     118.6888      0.00000
     42     118.6888      0.00000
     43     118.6888      0.00000
     44     119.6504      0.00000
     45     119.6504      0.00000
     46     119.6504      0.00000
     47     120.9199      0.00000
     48     120.9199      0.00000
     49     120.9199      0.00000
     50     122.2506      0.00000
     51     128.6039      0.00000
     52     130.3783      0.00000
     53     130.3783      0.00000
     54     130.3783      0.00000
     55     131.1311      0.00000
     56     131.1311      0.00000
     57     131.1311      0.00000
     58     138.1343      0.00000
     59     142.9849      0.00000
     60     169.0517      0.00000
     61     169.0517      0.00000
     62     169.0517      0.00000
     63     175.3708      0.00000
     64     175.3708      0.00000
     65     180.3312      0.00000
     66     180.3312      0.00000
     67     180.3312      0.00000
     68     182.5017      0.00000
     69     192.0201      0.00000
     70     192.0201      0.00000
     71     192.0201      0.00000
     72     204.0796      0.00000
     73     204.0796      0.00000
     74     204.0796      0.00000
     75     204.5247      0.00000
     76     204.5247      0.00000
     77     205.5827      0.00000
     78     205.5827      0.00000
     79     205.5827      0.00000
     80     208.7938      0.00000
     81     208.7938      0.00000
     82     208.7938      0.00000
     83     210.9519      0.00000
     84     210.9519      0.00000
     85     210.9519      0.00000
     86     211.8595      0.00000
     87     211.8595      0.00000
     88     217.0483      0.00000
     89     219.0948      0.00000
     90     219.0948      0.00000
     91     219.0948      0.00000
     92     220.5840      0.00000
     93     220.5840      0.00000
     94     224.3187      0.00000
     95     224.3187      0.00000
     96     224.3187      0.00000
     97     225.1586      0.00000
     98     225.1586      0.00000
     99     225.1586      0.00000
    100     225.8079      0.00000
    101     225.8079      0.00000
    102     225.8079      0.00000
    103     225.8382      0.00000
    104     226.8873      0.00000
    105     226.8873      0.00000
    106     226.8873      0.00000
    107     228.1655      0.00000
    108     228.6742      0.00000
    109     228.6742      0.00000
    110     228.6742      0.00000
    111     228.8241      0.00000
    112     228.8241      0.00000
    113     251.2696      0.00000
    114     251.2696      0.00000
    115     251.2696      0.00000
    116     254.6131      0.00000
    117     263.9659      0.00000
    118     263.9659      0.00000
    119     263.9659      0.00000
    120     265.1642      0.00000
    121     268.4458      0.00000
    122     268.4461      0.00000
    123     268.4473      0.00000
    124     269.8987      0.00000
    125     269.9560      0.00000
    126     270.1121      0.00000
    127     270.1224      0.00000
    128     270.1422      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9859      2.00000
      2       3.1659      2.00000
      3       8.0120      2.00000
      4       8.0120      2.00000
      5      17.5068      0.00000
      6      17.5068      0.00000
      7      17.8462      0.00000
      8      24.3171      0.00000
      9      30.3756      0.00000
     10      32.0486      0.00000
     11      32.0486      0.00000
     12      35.1178      0.00000
     13      48.5705      0.00000
     14      48.5705      0.00000
     15      52.2095      0.00000
     16      52.2095      0.00000
     17      53.1338      0.00000
     18      54.1178      0.00000
     19      68.6481      0.00000
     20      68.6481      0.00000
     21      78.3846      0.00000
     22      79.3068      0.00000
     23      79.3068      0.00000
     24      84.4518      0.00000
     25      84.4518      0.00000
     26      85.7689      0.00000
     27      86.7247      0.00000
     28      91.2084      0.00000
     29      92.2314      0.00000
     30      92.2314      0.00000
     31     100.8989      0.00000
     32     101.7610      0.00000
     33     101.7610      0.00000
     34     104.6630      0.00000
     35     104.6630      0.00000
     36     105.1887      0.00000
     37     107.9040      0.00000
     38     107.9040      0.00000
     39     110.3475      0.00000
     40     116.1547      0.00000
     41     116.1547      0.00000
     42     117.0085      0.00000
     43     118.8705      0.00000
     44     125.7051      0.00000
     45     125.7051      0.00000
     46     128.0280      0.00000
     47     128.0280      0.00000
     48     128.9887      0.00000
     49     135.7421      0.00000
     50     135.9786      0.00000
     51     135.9786      0.00000
     52     137.7836      0.00000
     53     140.0460      0.00000
     54     144.9889      0.00000
     55     144.9889      0.00000
     56     145.6659      0.00000
     57     149.3680      0.00000
     58     149.3680      0.00000
     59     152.1922      0.00000
     60     152.1922      0.00000
     61     159.0106      0.00000
     62     164.9604      0.00000
     63     164.9604      0.00000
     64     165.9587      0.00000
     65     168.0148      0.00000
     66     172.9801      0.00000
     67     172.9801      0.00000
     68     181.7803      0.00000
     69     184.9847      0.00000
     70     184.9847      0.00000
     71     191.6355      0.00000
     72     191.8418      0.00000
     73     191.8418      0.00000
     74     192.5675      0.00000
     75     192.7425      0.00000
     76     192.7425      0.00000
     77     196.3497      0.00000
     78     196.3497      0.00000
     79     201.3346      0.00000
     80     201.9215      0.00000
     81     201.9215      0.00000
     82     202.7620      0.00000
     83     205.4248      0.00000
     84     205.4248      0.00000
     85     210.0828      0.00000
     86     213.0224      0.00000
     87     213.5419      0.00000
     88     213.5419      0.00000
     89     213.7792      0.00000
     90     216.2717      0.00000
     91     217.8456      0.00000
     92     217.8456      0.00000
     93     221.7750      0.00000
     94     221.7750      0.00000
     95     222.2519      0.00000
     96     225.1669      0.00000
     97     225.1669      0.00000
     98     226.5860      0.00000
     99     232.9747      0.00000
    100     232.9747      0.00000
    101     235.7070      0.00000
    102     237.1493      0.00000
    103     237.1493      0.00000
    104     238.8670      0.00000
    105     239.1971      0.00000
    106     239.1971      0.00000
    107     239.8655      0.00000
    108     240.6913      0.00000
    109     240.6913      0.00000
    110     246.1219      0.00000
    111     248.6863      0.00000
    112     248.6863      0.00000
    113     248.8694      0.00000
    114     249.9094      0.00000
    115     249.9094      0.00000
    116     256.0245      0.00000
    117     258.6178      0.00000
    118     260.1212      0.00000
    119     260.1212      0.00000
    120     261.8593      0.00000
    121     263.9844      0.00000
    122     264.2542      0.00000
    123     264.2542      0.00000
    124     265.5320      0.00000
    125     265.5320      0.00000
    126     266.9696      0.00000
    127     266.9697      0.00000
    128     267.0877      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9357      2.00000
      2      -3.6029      2.00000
      3       6.9601      2.00000
      4       6.9601      2.00000
      5      18.1705      0.00000
      6      18.1705      0.00000
      7      18.5298      0.00000
      8      25.3888      0.00000
      9      31.5745      0.00000
     10      33.8305      0.00000
     11      35.5915      0.00000
     12      35.5915      0.00000
     13      43.6178      0.00000
     14      43.6178      0.00000
     15      55.6026      0.00000
     16      62.8129      0.00000
     17      62.8129      0.00000
     18      65.5150      0.00000
     19      66.6652      0.00000
     20      66.6652      0.00000
     21      69.1839      0.00000
     22      69.1839      0.00000
     23      72.8096      0.00000
     24      74.5318      0.00000
     25      82.8358      0.00000
     26      82.8358      0.00000
     27      85.6002      0.00000
     28      85.6002      0.00000
     29      89.3772      0.00000
     30      92.9538      0.00000
     31      94.6609      0.00000
     32      94.6609      0.00000
     33      96.6995      0.00000
     34      97.1987      0.00000
     35     106.0751      0.00000
     36     106.0751      0.00000
     37     112.0139      0.00000
     38     113.5029      0.00000
     39     113.5029      0.00000
     40     114.9189      0.00000
     41     121.4030      0.00000
     42     123.4151      0.00000
     43     131.3586      0.00000
     44     131.3586      0.00000
     45     133.6718      0.00000
     46     133.6718      0.00000
     47     136.2373      0.00000
     48     136.2373      0.00000
     49     137.4979      0.00000
     50     137.4979      0.00000
     51     139.2067      0.00000
     52     143.1724      0.00000
     53     145.0202      0.00000
     54     145.0202      0.00000
     55     151.3829      0.00000
     56     151.6432      0.00000
     57     151.6432      0.00000
     58     159.2156      0.00000
     59     159.2156      0.00000
     60     159.6291      0.00000
     61     159.6291      0.00000
     62     164.0209      0.00000
     63     164.4410      0.00000
     64     165.0633      0.00000
     65     166.5202      0.00000
     66     166.5202      0.00000
     67     167.8363      0.00000
     68     167.8363      0.00000
     69     168.1443      0.00000
     70     169.5453      0.00000
     71     177.4256      0.00000
     72     183.2269      0.00000
     73     183.9839      0.00000
     74     183.9840      0.00000
     75     185.2104      0.00000
     76     185.2104      0.00000
     77     188.7272      0.00000
     78     188.7272      0.00000
     79     196.9702      0.00000
     80     196.9702      0.00000
     81     201.3058      0.00000
     82     203.8119      0.00000
     83     203.8119      0.00000
     84     206.6732      0.00000
     85     207.3870      0.00000
     86     212.4232      0.00000
     87     212.5378      0.00000
     88     212.5378      0.00000
     89     213.2132      0.00000
     90     219.7464      0.00000
     91     219.7464      0.00000
     92     221.6269      0.00000
     93     222.1170      0.00000
     94     228.2270      0.00000
     95     228.2270      0.00000
     96     229.7207      0.00000
     97     230.1609      0.00000
     98     230.1609      0.00000
     99     230.7353      0.00000
    100     230.7990      0.00000
    101     230.7990      0.00000
    102     232.3158      0.00000
    103     232.3158      0.00000
    104     233.5296      0.00000
    105     233.7923      0.00000
    106     233.7923      0.00000
    107     233.8007      0.00000
    108     247.5525      0.00000
    109     249.0770      0.00000
    110     249.0770      0.00000
    111     251.1831      0.00000
    112     253.7041      0.00000
    113     253.7041      0.00000
    114     257.4863      0.00000
    115     257.4863      0.00000
    116     257.7017      0.00000
    117     257.8971      0.00000
    118     257.9579      0.00000
    119     257.9580      0.00000
    120     263.3616      0.00000
    121     267.1931      0.00000
    122     267.1931      0.00000
    123     268.3493      0.00000
    124     269.3249      0.00000
    125     272.4349      0.00000
    126     273.2101      0.00000
    127     273.2285      0.00000
    128     273.9146      0.00000

 k-point     4 :       0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -9.4174      2.00000
      2       5.2384      2.00000
      3       5.6379      2.00000
      4       5.6379      2.00000
      5      14.1561      0.00000
      6      19.9313      0.00000
      7      21.3013      0.00000
      8      21.3013      0.00000
      9      29.7856      0.00000
     10      31.8653      0.00000
     11      39.0938      0.00000
     12      42.2517      0.00000
     13      42.2517      0.00000
     14      45.2470      0.00000
     15      50.4953      0.00000
     16      50.4953      0.00000
     17      55.3892      0.00000
     18      60.2531      0.00000
     19      62.3466      0.00000
     20      73.8727      0.00000
     21      73.8727      0.00000
     22      78.1995      0.00000
     23      78.1995      0.00000
     24      78.5336      0.00000
     25      80.8121      0.00000
     26      82.3301      0.00000
     27      88.8440      0.00000
     28      92.6919      0.00000
     29      92.6919      0.00000
     30     100.1166      0.00000
     31     101.5191      0.00000
     32     101.5191      0.00000
     33     103.3619      0.00000
     34     104.2066      0.00000
     35     106.0139      0.00000
     36     108.1186      0.00000
     37     108.5232      0.00000
     38     108.5232      0.00000
     39     110.8402      0.00000
     40     113.3676      0.00000
     41     113.3676      0.00000
     42     114.5294      0.00000
     43     119.9088      0.00000
     44     121.7443      0.00000
     45     121.7443      0.00000
     46     128.4379      0.00000
     47     131.9875      0.00000
     48     131.9875      0.00000
     49     132.1668      0.00000
     50     132.4246      0.00000
     51     133.3868      0.00000
     52     136.9148      0.00000
     53     141.5604      0.00000
     54     149.2164      0.00000
     55     149.9345      0.00000
     56     149.9345      0.00000
     57     155.9502      0.00000
     58     159.2000      0.00000
     59     159.2000      0.00000
     60     159.8747      0.00000
     61     160.0559      0.00000
     62     160.0559      0.00000
     63     169.6946      0.00000
     64     169.6946      0.00000
     65     171.6010      0.00000
     66     174.9706      0.00000
     67     175.2721      0.00000
     68     177.3184      0.00000
     69     178.9187      0.00000
     70     178.9187      0.00000
     71     180.2759      0.00000
     72     181.9932      0.00000
     73     183.5891      0.00000
     74     183.5891      0.00000
     75     186.7025      0.00000
     76     188.6220      0.00000
     77     191.8853      0.00000
     78     191.8853      0.00000
     79     199.7584      0.00000
     80     199.7885      0.00000
     81     199.7885      0.00000
     82     201.3713      0.00000
     83     202.9522      0.00000
     84     205.2571      0.00000
     85     208.4283      0.00000
     86     208.4283      0.00000
     87     211.9482      0.00000
     88     220.7328      0.00000
     89     221.9444      0.00000
     90     221.9444      0.00000
     91     224.1810      0.00000
     92     225.4183      0.00000
     93     225.4183      0.00000
     94     225.7228      0.00000
     95     226.4906      0.00000
     96     227.1575      0.00000
     97     228.9126      0.00000
     98     230.6492      0.00000
     99     230.6492      0.00000
    100     230.6533      0.00000
    101     234.8372      0.00000
    102     236.6944      0.00000
    103     236.6944      0.00000
    104     238.3829      0.00000
    105     240.0061      0.00000
    106     240.3927      0.00000
    107     240.3927      0.00000
    108     241.3399      0.00000
    109     246.4634      0.00000
    110     246.5356      0.00000
    111     246.6005      0.00000
    112     246.6005      0.00000
    113     249.1601      0.00000
    114     249.6336      0.00000
    115     249.6336      0.00000
    116     249.9889      0.00000
    117     250.6557      0.00000
    118     251.9263      0.00000
    119     251.9263      0.00000
    120     253.7020      0.00000
    121     255.4543      0.00000
    122     255.4543      0.00000
    123     256.7664      0.00000
    124     258.5788      0.00000
    125     265.3251      0.00000
    126     268.0748      0.00000
    127     272.3208      0.00000
    128     272.3209      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6874      2.00000
      2      -1.0228      2.00000
      3       3.0187      2.00000
      4       4.8852      2.00000
      5      15.7823      0.00000
      6      21.1291      0.00000
      7      22.5151      0.00000
      8      23.0209      0.00000
      9      29.9933      0.00000
     10      33.2706      0.00000
     11      37.1819      0.00000
     12      40.6181      0.00000
     13      45.6614      0.00000
     14      51.0922      0.00000
     15      53.7939      0.00000
     16      55.4974      0.00000
     17      60.4122      0.00000
     18      60.5050      0.00000
     19      61.8995      0.00000
     20      67.3267      0.00000
     21      69.1494      0.00000
     22      71.0646      0.00000
     23      72.9298      0.00000
     24      76.2129      0.00000
     25      78.4177      0.00000
     26      82.2203      0.00000
     27      84.2720      0.00000
     28      87.0439      0.00000
     29      89.1324      0.00000
     30      90.2920      0.00000
     31      96.1350      0.00000
     32      98.3781      0.00000
     33     101.1023      0.00000
     34     101.4022      0.00000
     35     105.4457      0.00000
     36     108.5756      0.00000
     37     109.9537      0.00000
     38     117.3522      0.00000
     39     117.6873      0.00000
     40     118.0490      0.00000
     41     119.4601      0.00000
     42     121.3823      0.00000
     43     125.1611      0.00000
     44     125.2786      0.00000
     45     128.9112      0.00000
     46     130.3630      0.00000
     47     132.8138      0.00000
     48     135.2147      0.00000
     49     136.4196      0.00000
     50     136.7540      0.00000
     51     143.5417      0.00000
     52     143.6973      0.00000
     53     148.0129      0.00000
     54     150.4783      0.00000
     55     153.2665      0.00000
     56     155.1832      0.00000
     57     155.4346      0.00000
     58     157.0056      0.00000
     59     158.9698      0.00000
     60     160.1353      0.00000
     61     162.3892      0.00000
     62     164.3556      0.00000
     63     164.7616      0.00000
     64     165.8977      0.00000
     65     166.3749      0.00000
     66     169.1867      0.00000
     67     169.2613      0.00000
     68     171.6124      0.00000
     69     176.1052      0.00000
     70     176.8123      0.00000
     71     177.3488      0.00000
     72     179.8653      0.00000
     73     181.7682      0.00000
     74     183.1863      0.00000
     75     184.7100      0.00000
     76     188.9013      0.00000
     77     189.8249      0.00000
     78     191.8340      0.00000
     79     192.2206      0.00000
     80     195.9021      0.00000
     81     196.9002      0.00000
     82     200.4067      0.00000
     83     200.6695      0.00000
     84     202.3835      0.00000
     85     204.5289      0.00000
     86     205.0847      0.00000
     87     206.1453      0.00000
     88     208.0614      0.00000
     89     211.6078      0.00000
     90     212.2237      0.00000
     91     213.5278      0.00000
     92     217.1083      0.00000
     93     218.8717      0.00000
     94     220.9881      0.00000
     95     223.2512      0.00000
     96     225.4348      0.00000
     97     225.5086      0.00000
     98     226.7312      0.00000
     99     227.9438      0.00000
    100     229.9357      0.00000
    101     231.6645      0.00000
    102     232.9871      0.00000
    103     235.0479      0.00000
    104     235.9019      0.00000
    105     237.4001      0.00000
    106     242.1646      0.00000
    107     243.9828      0.00000
    108     245.7715      0.00000
    109     247.7678      0.00000
    110     248.5522      0.00000
    111     251.0782      0.00000
    112     251.8056      0.00000
    113     254.1835      0.00000
    114     256.1807      0.00000
    115     258.4754      0.00000
    116     258.8882      0.00000
    117     259.4027      0.00000
    118     261.6622      0.00000
    119     262.0803      0.00000
    120     266.1789      0.00000
    121     266.4483      0.00000
    122     269.5667      0.00000
    123     269.6274      0.00000
    124     271.1362      0.00000
    125     273.0610      0.00000
    126     273.3985      0.00000
    127     274.7255      0.00000
    128     276.6401      0.00000

 k-point     6 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -7.2386      2.00000
      2       1.0595      2.00000
      3       2.1528      2.00000
      4       6.7481      2.00000
      5      17.6324      0.00000
      6      19.7194      0.00000
      7      22.0595      0.00000
      8      23.5973      0.00000
      9      29.3301      0.00000
     10      30.4126      0.00000
     11      34.4084      0.00000
     12      42.8990      0.00000
     13      45.4188      0.00000
     14      51.0253      0.00000
     15      51.8657      0.00000
     16      52.0637      0.00000
     17      60.5513      0.00000
     18      64.3266      0.00000
     19      64.7448      0.00000
     20      65.5062      0.00000
     21      69.9918      0.00000
     22      73.5227      0.00000
     23      75.9018      0.00000
     24      76.4310      0.00000
     25      78.0179      0.00000
     26      80.9691      0.00000
     27      87.1724      0.00000
     28      88.6552      0.00000
     29      89.3080      0.00000
     30      92.9473      0.00000
     31      97.8910      0.00000
     32      98.6013      0.00000
     33      99.7651      0.00000
     34     101.8924      0.00000
     35     102.9261      0.00000
     36     107.0242      0.00000
     37     109.6285      0.00000
     38     111.1741      0.00000
     39     111.9510      0.00000
     40     118.0050      0.00000
     41     122.0347      0.00000
     42     122.3123      0.00000
     43     125.3408      0.00000
     44     127.5456      0.00000
     45     130.1607      0.00000
     46     131.5667      0.00000
     47     132.5150      0.00000
     48     135.2310      0.00000
     49     138.4104      0.00000
     50     138.4853      0.00000
     51     141.4704      0.00000
     52     144.0147      0.00000
     53     145.0342      0.00000
     54     146.1210      0.00000
     55     147.4997      0.00000
     56     149.1214      0.00000
     57     153.0123      0.00000
     58     154.6839      0.00000
     59     157.4270      0.00000
     60     158.3970      0.00000
     61     159.7943      0.00000
     62     165.3346      0.00000
     63     166.2125      0.00000
     64     166.4084      0.00000
     65     166.5761      0.00000
     66     169.7025      0.00000
     67     170.7228      0.00000
     68     175.4627      0.00000
     69     177.3465      0.00000
     70     177.9985      0.00000
     71     178.7593      0.00000
     72     182.9091      0.00000
     73     183.2051      0.00000
     74     184.6970      0.00000
     75     187.5797      0.00000
     76     188.9165      0.00000
     77     191.6695      0.00000
     78     192.7281      0.00000
     79     193.9249      0.00000
     80     195.4774      0.00000
     81     197.6980      0.00000
     82     199.5247      0.00000
     83     201.6714      0.00000
     84     203.4807      0.00000
     85     204.6173      0.00000
     86     206.6427      0.00000
     87     206.6838      0.00000
     88     208.4468      0.00000
     89     210.1068      0.00000
     90     211.7033      0.00000
     91     217.5290      0.00000
     92     219.3646      0.00000
     93     219.5058      0.00000
     94     223.3945      0.00000
     95     225.2023      0.00000
     96     227.3309      0.00000
     97     230.0777      0.00000
     98     230.9950      0.00000
     99     231.6537      0.00000
    100     233.5651      0.00000
    101     234.2152      0.00000
    102     238.4899      0.00000
    103     238.5212      0.00000
    104     239.5749      0.00000
    105     239.6889      0.00000
    106     241.1886      0.00000
    107     242.1858      0.00000
    108     245.0030      0.00000
    109     247.5578      0.00000
    110     248.7816      0.00000
    111     248.8096      0.00000
    112     250.9266      0.00000
    113     251.7051      0.00000
    114     252.7705      0.00000
    115     253.0256      0.00000
    116     255.7868      0.00000
    117     258.0716      0.00000
    118     259.7624      0.00000
    119     263.2087      0.00000
    120     263.5449      0.00000
    121     264.4150      0.00000
    122     264.9973      0.00000
    123     265.6930      0.00000
    124     265.7543      0.00000
    125     268.9959      0.00000
    126     270.1405      0.00000
    127     271.5428      0.00000
    128     272.4699      0.00000

 k-point     7 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1      -3.0002      2.00000
      2      -3.0002      2.00000
      3       3.4659      2.00000
      4       3.4659      2.00000
      5      14.4605      0.00000
      6      14.4605      0.00000
      7      26.5103      0.00000
      8      26.5103      0.00000
      9      32.9101      0.00000
     10      32.9101      0.00000
     11      42.0001      0.00000
     12      42.0001      0.00000
     13      47.8315      0.00000
     14      47.8315      0.00000
     15      58.0319      0.00000
     16      58.0319      0.00000
     17      58.4587      0.00000
     18      58.4587      0.00000
     19      59.4385      0.00000
     20      59.4385      0.00000
     21      62.5045      0.00000
     22      62.5045      0.00000
     23      78.4837      0.00000
     24      78.4837      0.00000
     25      81.4359      0.00000
     26      81.4359      0.00000
     27      86.3334      0.00000
     28      86.3334      0.00000
     29      92.3881      0.00000
     30      92.3881      0.00000
     31     101.2076      0.00000
     32     101.2076      0.00000
     33     104.5931      0.00000
     34     104.5931      0.00000
     35     105.2135      0.00000
     36     105.2135      0.00000
     37     107.0034      0.00000
     38     107.0034      0.00000
     39     109.2851      0.00000
     40     109.2851      0.00000
     41     122.1104      0.00000
     42     122.1104      0.00000
     43     126.3105      0.00000
     44     126.3106      0.00000
     45     132.1893      0.00000
     46     132.1893      0.00000
     47     139.1896      0.00000
     48     139.1896      0.00000
     49     143.3150      0.00000
     50     143.3150      0.00000
     51     145.4593      0.00000
     52     145.4593      0.00000
     53     150.2802      0.00000
     54     150.2802      0.00000
     55     152.4798      0.00000
     56     152.4798      0.00000
     57     153.3603      0.00000
     58     153.3603      0.00000
     59     154.8391      0.00000
     60     154.8391      0.00000
     61     155.4481      0.00000
     62     155.4481      0.00000
     63     162.6151      0.00000
     64     162.6151      0.00000
     65     177.8329      0.00000
     66     177.8329      0.00000
     67     179.5131      0.00000
     68     179.5131      0.00000
     69     182.2420      0.00000
     70     182.2420      0.00000
     71     184.2778      0.00000
     72     184.2778      0.00000
     73     185.8094      0.00000
     74     185.8094      0.00000
     75     187.3350      0.00000
     76     187.3350      0.00000
     77     187.6685      0.00000
     78     187.6685      0.00000
     79     192.7258      0.00000
     80     192.7258      0.00000
     81     193.9004      0.00000
     82     193.9004      0.00000
     83     195.3910      0.00000
     84     195.3910      0.00000
     85     199.0350      0.00000
     86     199.0350      0.00000
     87     202.2909      0.00000
     88     202.2909      0.00000
     89     202.4720      0.00000
     90     202.4720      0.00000
     91     208.0855      0.00000
     92     208.0855      0.00000
     93     215.3270      0.00000
     94     215.3270      0.00000
     95     228.6147      0.00000
     96     228.6147      0.00000
     97     229.9996      0.00000
     98     229.9996      0.00000
     99     234.2891      0.00000
    100     234.2891      0.00000
    101     234.6544      0.00000
    102     234.6544      0.00000
    103     235.3086      0.00000
    104     235.3086      0.00000
    105     236.1570      0.00000
    106     236.1570      0.00000
    107     238.9318      0.00000
    108     238.9318      0.00000
    109     247.0819      0.00000
    110     247.0819      0.00000
    111     247.8908      0.00000
    112     247.8908      0.00000
    113     247.9285      0.00000
    114     247.9285      0.00000
    115     253.7735      0.00000
    116     253.7735      0.00000
    117     268.6532      0.00000
    118     268.6532      0.00000
    119     271.5245      0.00000
    120     271.5245      0.00000
    121     273.5466      0.00000
    122     273.5466      0.00000
    123     275.7947      0.00000
    124     275.7947      0.00000
    125     283.7153      0.00000
    126     283.7153      0.00000
    127     287.7039      0.00000
    128     287.7393      0.00000

 k-point     8 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -2.2115      2.00000
      2      -2.2115      2.00000
      3       1.4407      2.00000
      4       1.4407      2.00000
      5      20.3275      0.00000
      6      20.3275      0.00000
      7      22.0095      0.00000
      8      22.0095      0.00000
      9      31.0116      0.00000
     10      31.0116      0.00000
     11      40.0626      0.00000
     12      40.0626      0.00000
     13      52.6865      0.00000
     14      52.6865      0.00000
     15      55.0693      0.00000
     16      55.0693      0.00000
     17      57.5013      0.00000
     18      57.5013      0.00000
     19      65.0156      0.00000
     20      65.0156      0.00000
     21      66.5618      0.00000
     22      66.5618      0.00000
     23      77.3769      0.00000
     24      77.3769      0.00000
     25      78.6010      0.00000
     26      78.6010      0.00000
     27      78.8158      0.00000
     28      78.8158      0.00000
     29      93.7844      0.00000
     30      93.7844      0.00000
     31      95.7410      0.00000
     32      95.7410      0.00000
     33     102.7392      0.00000
     34     102.7392      0.00000
     35     106.8046      0.00000
     36     106.8046      0.00000
     37     109.7701      0.00000
     38     109.7701      0.00000
     39     123.8449      0.00000
     40     123.8449      0.00000
     41     124.1309      0.00000
     42     124.1309      0.00000
     43     126.1648      0.00000
     44     126.1648      0.00000
     45     131.9733      0.00000
     46     131.9733      0.00000
     47     132.7646      0.00000
     48     132.7646      0.00000
     49     140.4426      0.00000
     50     140.4426      0.00000
     51     141.9174      0.00000
     52     141.9174      0.00000
     53     144.2595      0.00000
     54     144.2595      0.00000
     55     150.7781      0.00000
     56     150.7781      0.00000
     57     158.1556      0.00000
     58     158.1556      0.00000
     59     159.0697      0.00000
     60     159.0697      0.00000
     61     163.1190      0.00000
     62     163.1190      0.00000
     63     164.7514      0.00000
     64     164.7514      0.00000
     65     167.0174      0.00000
     66     167.0174      0.00000
     67     173.5465      0.00000
     68     173.5465      0.00000
     69     178.4713      0.00000
     70     178.4713      0.00000
     71     186.5486      0.00000
     72     186.5486      0.00000
     73     187.3472      0.00000
     74     187.3472      0.00000
     75     189.7389      0.00000
     76     189.7389      0.00000
     77     189.9154      0.00000
     78     189.9154      0.00000
     79     190.0418      0.00000
     80     190.0418      0.00000
     81     190.6385      0.00000
     82     190.6385      0.00000
     83     200.2633      0.00000
     84     200.2633      0.00000
     85     204.9423      0.00000
     86     204.9423      0.00000
     87     208.9228      0.00000
     88     208.9228      0.00000
     89     209.0163      0.00000
     90     209.0163      0.00000
     91     210.5034      0.00000
     92     210.5034      0.00000
     93     217.2405      0.00000
     94     217.2405      0.00000
     95     218.7040      0.00000
     96     218.7040      0.00000
     97     218.8309      0.00000
     98     218.8309      0.00000
     99     222.2984      0.00000
    100     222.2984      0.00000
    101     228.2033      0.00000
    102     228.2033      0.00000
    103     234.8892      0.00000
    104     234.8892      0.00000
    105     236.6332      0.00000
    106     236.6332      0.00000
    107     241.5502      0.00000
    108     241.5502      0.00000
    109     250.8030      0.00000
    110     250.8030      0.00000
    111     256.0384      0.00000
    112     256.0384      0.00000
    113     260.2235      0.00000
    114     260.2236      0.00000
    115     265.0054      0.00000
    116     265.0054      0.00000
    117     272.7294      0.00000
    118     272.7294      0.00000
    119     273.2926      0.00000
    120     273.2926      0.00000
    121     274.3925      0.00000
    122     274.3925      0.00000
    123     279.7107      0.00000
    124     279.7108      0.00000
    125     279.9559      0.00000
    126     279.9560      0.00000
    127     280.9548      0.00000
    128     280.9561      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
  9.430  12.522   0.000   0.000   0.000  -0.000  -0.000  -0.000
 12.522  16.627   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -3.654   0.000   0.000   7.158  -0.000  -0.000
  0.000   0.000   0.000  -3.654   0.000  -0.000   7.158  -0.000
  0.000   0.000   0.000   0.000  -3.654  -0.000  -0.000   7.158
 -0.000  -0.000   7.158  -0.000  -0.000 -16.114   0.000   0.000
 -0.000  -0.000  -0.000   7.158  -0.000   0.000 -16.114   0.000
 -0.000  -0.000  -0.000  -0.000   7.158   0.000   0.000 -16.114
 total augmentation occupancy for first ion, spin component:           1
  7.525  -3.342  -0.000  -0.000   0.000   0.000   0.000   0.000
 -3.342   1.550  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.583  -0.000   0.000   0.128  -0.000   0.000
 -0.000  -0.000  -0.000   1.583   0.000  -0.000   0.128  -0.000
  0.000   0.000   0.000   0.000   1.583   0.000  -0.000   0.128
  0.000  -0.000   0.128  -0.000   0.000   0.012  -0.000   0.000
  0.000  -0.000  -0.000   0.128  -0.000  -0.000   0.012  -0.000
  0.000   0.000   0.000  -0.000   0.128   0.000  -0.000   0.012


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


    CHARGE:  cpu time    0.0040: real time    0.0040
    FORLOC:  cpu time    0.0007: real time    0.0058
    FORNL :  cpu time    0.0139: real time    0.0139
    STRESS:  cpu time    0.0250: real time    0.0250
    FORCOR:  cpu time    0.0108: real time    0.0108
    FORHAR:  cpu time    0.0024: real time    0.0024
    MIXING:  cpu time    0.0005: real time    0.0005
    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    28.83984    28.83984    28.83984
  Ewald    -115.81903  -115.81903  -115.81903    -0.00000    -0.00000     0.00000
  Hartree     9.01611     9.01611     9.01611     0.00000     0.00000     0.00000
  E(xc)     -30.48350   -30.48350   -30.48350     0.00000     0.00000     0.00000
  Local     -11.09584   -11.09584   -11.09584     0.00000     0.00000     0.00000
  n-local    -8.15342    -8.15342    -8.62145    -0.67120     0.11978    -0.11978
  augment    -0.77317    -0.77317    -0.77317    -0.00000    -0.00000    -0.00000
  Kinetic   129.87956   129.87956   127.47855     6.26154    -2.29848     2.29847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.45420     0.45420     0.45420     0.00000    -0.00000    -0.00000
  in kB      63.87118    63.87118    63.87118     0.00000    -0.00000    -0.00000
  external pressure =       63.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       11.39
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.785976652  1.785976652    -0.279958867  0.279958867  0.279958867
     1.785976652  0.000000000  1.785976652     0.279958867 -0.279958867  0.279958867
     1.785976652  1.785976652  0.000000000     0.279958867  0.279958867 -0.279958867

  length of vectors
     2.525752403  2.525752403  2.525752403     0.484902982  0.484902982  0.484902982


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.665E-07 -.665E-07 -.122E-06   -.202E-13 0.280E-13 -.264E-13   0.835E-16 0.125E-15 0.114E-15   0.157E-07 0.157E-07 0.157E-07
   0.665E-07 0.665E-07 0.122E-06   0.196E-13 -.280E-13 0.274E-13   -.106E-15 -.134E-15 -.110E-15   -.157E-07 -.157E-07 -.157E-07
 -----------------------------------------------------------------------------------------------
   0.781E-13 0.738E-13 0.621E-13   -.647E-15 0.708E-16 0.109E-14   -.223E-16 -.840E-17 0.375E-17   -.197E-13 -.153E-13 0.349E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.89299      0.89299      0.89299         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000        -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  =       -17.55718926 eV

  energy  without entropy=      -17.55718926  energy(sigma->0) =      -17.55718926
  enthalpy is  TOTEN    =       -17.55718215 eV   P V=        0.00000711



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


    POTLOK:  cpu time    0.0118: real time    0.0118


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




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


    WAVPRE:  cpu time    0.0030: real time    0.0045
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.0149: real time    0.0149
     LOOP+:  cpu time    6.3559: real time    6.5019


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


    POTLOK:  cpu time    0.0111: real time    0.0111
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5815: real time    0.5820
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5983: real time    0.5987

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.2504685E-02  (-0.2203680E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2008190 magnetization 

 Broyden mixing:
  rms(total) = 0.10429E-01    rms(broyden)= 0.10423E-01
  rms(prec ) = 0.30873E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.65109041
  Ewald energy   TEWEN  =      -346.69726061
  -Hartree energ DENC   =       -26.98918098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.17134086
  PAW double counting   =       776.29781562     -777.65718388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.36589808
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.55969388 eV

  energy without entropy =      -17.55969388  energy(sigma->0) =      -17.55969388


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




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


    POTLOK:  cpu time    0.0109: real time    0.0109
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5884: real time    0.5884
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6050: real time    0.6050

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.1388755E-03  (-0.2058597E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2007664 magnetization 

 Broyden mixing:
  rms(total) = 0.53000E-02    rms(broyden)= 0.52996E-02
  rms(prec ) = 0.16410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0046
  2.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.65109041
  Ewald energy   TEWEN  =      -346.69726061
  -Hartree energ DENC   =       -27.06010075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.17731778
  PAW double counting   =       772.29128970     -773.64996090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.43028275
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.55955501 eV

  energy without entropy =      -17.55955501  energy(sigma->0) =      -17.55955501


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0107: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5636: real time    0.5636
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5800: real time    0.5800

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.5845285E-04  (-0.2185198E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2007135 magnetization 

 Broyden mixing:
  rms(total) = 0.95136E-03    rms(broyden)= 0.95128E-03
  rms(prec ) = 0.10764E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1886
  2.1979  4.1794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.65109041
  Ewald energy   TEWEN  =      -346.69726061
  -Hartree energ DENC   =       -27.14040884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.18404778
  PAW double counting   =       767.88754897     -769.24472208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.50242121
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.55949655 eV

  energy without entropy =      -17.55949655  energy(sigma->0) =      -17.55949655


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0107: real time    0.0108
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5237: real time    0.5237
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5358: real time    0.5359

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.8833809E-06  (-0.3952059E-08)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2007135 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.65109041
  Ewald energy   TEWEN  =      -346.69726061
  -Hartree energ DENC   =       -27.14075393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.18403040
  PAW double counting   =       768.38606228     -769.74210998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.50165914
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.55949567 eV

  energy without entropy =      -17.55949567  energy(sigma->0) =      -17.55949567


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.3808       2 -45.3808
 
 
 
 E-fermi :  10.8256     XC(G=0): -13.1616     alpha+bet :-17.4779


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7047      2.00000
      2       9.6617      2.00000
      3       9.6617      2.00000
      4       9.6617      2.00000
      5      15.1994      0.00000
      6      15.1994      0.00000
      7      15.1994      0.00000
      8      22.7436      0.00000
      9      28.7738      0.00000
     10      36.0116      0.00000
     11      36.0116      0.00000
     12      36.9978      0.00000
     13      36.9978      0.00000
     14      36.9978      0.00000
     15      44.2065      0.00000
     16      56.4682      0.00000
     17      56.4682      0.00000
     18      56.4682      0.00000
     19      76.6025      0.00000
     20      76.6025      0.00000
     21      76.6025      0.00000
     22      80.9703      0.00000
     23      80.9703      0.00000
     24      83.4474      0.00000
     25      83.4474      0.00000
     26      83.4474      0.00000
     27      88.1542      0.00000
     28      88.1542      0.00000
     29      88.1542      0.00000
     30      95.9923      0.00000
     31     108.2564      0.00000
     32     108.2564      0.00000
     33     108.2564      0.00000
     34     113.6339      0.00000
     35     113.6339      0.00000
     36     113.6339      0.00000
     37     114.2456      0.00000
     38     114.2456      0.00000
     39     114.3161      0.00000
     40     114.3161      0.00000
     41     118.1658      0.00000
     42     118.1658      0.00000
     43     118.1658      0.00000
     44     119.1239      0.00000
     45     119.1239      0.00000
     46     119.1239      0.00000
     47     120.3908      0.00000
     48     120.3908      0.00000
     49     120.3908      0.00000
     50     121.6697      0.00000
     51     128.0135      0.00000
     52     129.7970      0.00000
     53     129.7970      0.00000
     54     129.7970      0.00000
     55     130.5527      0.00000
     56     130.5527      0.00000
     57     130.5527      0.00000
     58     137.4720      0.00000
     59     142.2662      0.00000
     60     168.2703      0.00000
     61     168.2703      0.00000
     62     168.2703      0.00000
     63     174.5783      0.00000
     64     174.5783      0.00000
     65     179.4476      0.00000
     66     179.4476      0.00000
     67     179.4476      0.00000
     68     181.6853      0.00000
     69     191.1085      0.00000
     70     191.1085      0.00000
     71     191.1085      0.00000
     72     203.1623      0.00000
     73     203.1623      0.00000
     74     203.1623      0.00000
     75     203.5732      0.00000
     76     203.5732      0.00000
     77     204.6403      0.00000
     78     204.6403      0.00000
     79     204.6403      0.00000
     80     207.8348      0.00000
     81     207.8348      0.00000
     82     207.8348      0.00000
     83     210.0178      0.00000
     84     210.0178      0.00000
     85     210.0178      0.00000
     86     210.9197      0.00000
     87     210.9197      0.00000
     88     216.0748      0.00000
     89     218.1226      0.00000
     90     218.1226      0.00000
     91     218.1226      0.00000
     92     219.5902      0.00000
     93     219.5902      0.00000
     94     223.3378      0.00000
     95     223.3378      0.00000
     96     223.3378      0.00000
     97     224.1682      0.00000
     98     224.1682      0.00000
     99     224.1682      0.00000
    100     224.7891      0.00000
    101     224.8187      0.00000
    102     224.8187      0.00000
    103     224.8187      0.00000
    104     225.8887      0.00000
    105     225.8887      0.00000
    106     225.8887      0.00000
    107     227.1665      0.00000
    108     227.6760      0.00000
    109     227.6760      0.00000
    110     227.6760      0.00000
    111     227.8259      0.00000
    112     227.8259      0.00000
    113     250.0876      0.00000
    114     250.0876      0.00000
    115     250.0876      0.00000
    116     253.4034      0.00000
    117     262.7489      0.00000
    118     262.7489      0.00000
    119     262.7489      0.00000
    120     263.9598      0.00000
    121     267.2477      0.00000
    122     267.2478      0.00000
    123     267.2479      0.00000
    124     268.6664      0.00000
    125     268.7145      0.00000
    126     268.9145      0.00000
    127     268.9297      0.00000
    128     268.9585      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0004      2.00000
      2       3.1023      2.00000
      3       7.9287      2.00000
      4       7.9287      2.00000
      5      17.3816      0.00000
      6      17.3816      0.00000
      7      17.6906      0.00000
      8      24.1156      0.00000
      9      30.1954      0.00000
     10      31.9013      0.00000
     11      31.9013      0.00000
     12      34.9248      0.00000
     13      48.3450      0.00000
     14      48.3450      0.00000
     15      51.9384      0.00000
     16      51.9384      0.00000
     17      52.8555      0.00000
     18      53.8658      0.00000
     19      68.3192      0.00000
     20      68.3192      0.00000
     21      77.9821      0.00000
     22      78.9158      0.00000
     23      78.9158      0.00000
     24      84.0469      0.00000
     25      84.0469      0.00000
     26      85.3899      0.00000
     27      86.3002      0.00000
     28      90.7575      0.00000
     29      91.8142      0.00000
     30      91.8142      0.00000
     31     100.4466      0.00000
     32     101.3009      0.00000
     33     101.3009      0.00000
     34     104.1903      0.00000
     35     104.1903      0.00000
     36     104.7274      0.00000
     37     107.4110      0.00000
     38     107.4110      0.00000
     39     109.7969      0.00000
     40     115.6321      0.00000
     41     115.6321      0.00000
     42     116.4745      0.00000
     43     118.3198      0.00000
     44     125.1404      0.00000
     45     125.1404      0.00000
     46     127.4413      0.00000
     47     127.4413      0.00000
     48     128.3822      0.00000
     49     135.0759      0.00000
     50     135.3697      0.00000
     51     135.3697      0.00000
     52     137.1558      0.00000
     53     139.4317      0.00000
     54     144.3437      0.00000
     55     144.3437      0.00000
     56     145.0151      0.00000
     57     148.7082      0.00000
     58     148.7082      0.00000
     59     151.5043      0.00000
     60     151.5043      0.00000
     61     158.2921      0.00000
     62     164.1847      0.00000
     63     164.1847      0.00000
     64     165.2145      0.00000
     65     167.1879      0.00000
     66     172.1858      0.00000
     67     172.1858      0.00000
     68     180.9278      0.00000
     69     184.1300      0.00000
     70     184.1300      0.00000
     71     190.7848      0.00000
     72     190.9613      0.00000
     73     190.9613      0.00000
     74     191.7214      0.00000
     75     191.8686      0.00000
     76     191.8686      0.00000
     77     195.4666      0.00000
     78     195.4666      0.00000
     79     200.4311      0.00000
     80     201.0073      0.00000
     81     201.0073      0.00000
     82     201.8566      0.00000
     83     204.4972      0.00000
     84     204.4972      0.00000
     85     209.1045      0.00000
     86     212.0368      0.00000
     87     212.5839      0.00000
     88     212.5839      0.00000
     89     212.8325      0.00000
     90     215.2802      0.00000
     91     216.8766      0.00000
     92     216.8766      0.00000
     93     220.7966      0.00000
     94     220.7966      0.00000
     95     221.2795      0.00000
     96     224.1656      0.00000
     97     224.1656      0.00000
     98     225.5553      0.00000
     99     231.9192      0.00000
    100     231.9192      0.00000
    101     234.6366      0.00000
    102     236.0903      0.00000
    103     236.0903      0.00000
    104     237.7738      0.00000
    105     238.1157      0.00000
    106     238.1157      0.00000
    107     238.8150      0.00000
    108     239.6143      0.00000
    109     239.6143      0.00000
    110     244.9695      0.00000
    111     247.5762      0.00000
    112     247.5762      0.00000
    113     247.7733      0.00000
    114     248.7875      0.00000
    115     248.7875      0.00000
    116     254.8820      0.00000
    117     257.4523      0.00000
    118     258.9731      0.00000
    119     258.9731      0.00000
    120     260.6952      0.00000
    121     262.8292      0.00000
    122     263.0645      0.00000
    123     263.0645      0.00000
    124     264.3631      0.00000
    125     264.3631      0.00000
    126     265.7800      0.00000
    127     265.7800      0.00000
    128     265.8847      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9799      2.00000
      2      -3.6250      2.00000
      3       6.8824      2.00000
      4       6.8824      2.00000
      5      18.0486      0.00000
      6      18.0486      0.00000
      7      18.3469      0.00000
      8      25.2342      0.00000
      9      31.3869      0.00000
     10      33.6139      0.00000
     11      35.4058      0.00000
     12      35.4058      0.00000
     13      43.4168      0.00000
     14      43.4168      0.00000
     15      55.3204      0.00000
     16      62.5041      0.00000
     17      62.5041      0.00000
     18      65.1711      0.00000
     19      66.3486      0.00000
     20      66.3486      0.00000
     21      68.8534      0.00000
     22      68.8534      0.00000
     23      72.4802      0.00000
     24      74.2032      0.00000
     25      82.4415      0.00000
     26      82.4415      0.00000
     27      85.1981      0.00000
     28      85.1981      0.00000
     29      88.9808      0.00000
     30      92.5019      0.00000
     31      94.2386      0.00000
     32      94.2386      0.00000
     33      96.1809      0.00000
     34      96.7740      0.00000
     35     105.5892      0.00000
     36     105.5892      0.00000
     37     111.4733      0.00000
     38     112.9913      0.00000
     39     112.9913      0.00000
     40     114.4091      0.00000
     41     120.8256      0.00000
     42     122.8054      0.00000
     43     130.7607      0.00000
     44     130.7607      0.00000
     45     133.0589      0.00000
     46     133.0589      0.00000
     47     135.6187      0.00000
     48     135.6187      0.00000
     49     136.8827      0.00000
     50     136.8827      0.00000
     51     138.5929      0.00000
     52     142.5216      0.00000
     53     144.3525      0.00000
     54     144.3525      0.00000
     55     150.6559      0.00000
     56     150.9372      0.00000
     57     150.9372      0.00000
     58     158.4911      0.00000
     59     158.4911      0.00000
     60     158.9192      0.00000
     61     158.9192      0.00000
     62     163.3003      0.00000
     63     163.7211      0.00000
     64     164.3363      0.00000
     65     165.7875      0.00000
     66     165.7875      0.00000
     67     167.0974      0.00000
     68     167.0974      0.00000
     69     167.3914      0.00000
     70     168.7710      0.00000
     71     176.5747      0.00000
     72     182.3516      0.00000
     73     183.1644      0.00000
     74     183.1644      0.00000
     75     184.3850      0.00000
     76     184.3850      0.00000
     77     187.8538      0.00000
     78     187.8538      0.00000
     79     196.0435      0.00000
     80     196.0435      0.00000
     81     200.4053      0.00000
     82     202.8814      0.00000
     83     202.8814      0.00000
     84     205.7516      0.00000
     85     206.4399      0.00000
     86     211.4738      0.00000
     87     211.5938      0.00000
     88     211.5938      0.00000
     89     212.2751      0.00000
     90     218.7553      0.00000
     91     218.7553      0.00000
     92     220.6027      0.00000
     93     221.0920      0.00000
     94     227.1854      0.00000
     95     227.1854      0.00000
     96     228.6924      0.00000
     97     229.1374      0.00000
     98     229.1374      0.00000
     99     229.7133      0.00000
    100     229.7563      0.00000
    101     229.7563      0.00000
    102     231.2917      0.00000
    103     231.2917      0.00000
    104     232.5075      0.00000
    105     232.7509      0.00000
    106     232.7617      0.00000
    107     232.7617      0.00000
    108     246.4342      0.00000
    109     247.9473      0.00000
    110     247.9473      0.00000
    111     250.0239      0.00000
    112     252.5642      0.00000
    113     252.5642      0.00000
    114     256.3542      0.00000
    115     256.3542      0.00000
    116     256.5684      0.00000
    117     256.7705      0.00000
    118     256.8209      0.00000
    119     256.8209      0.00000
    120     262.1678      0.00000
    121     265.9819      0.00000
    122     265.9819      0.00000
    123     267.0989      0.00000
    124     268.0884      0.00000
    125     271.2157      0.00000
    126     271.9802      0.00000
    127     271.9833      0.00000
    128     272.6650      0.00000

 k-point     4 :       0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -9.4344      2.00000
      2       5.1513      2.00000
      3       5.5705      2.00000
      4       5.5705      2.00000
      5      14.0456      0.00000
      6      19.7922      0.00000
      7      21.1475      0.00000
      8      21.1475      0.00000
      9      29.5709      0.00000
     10      31.6777      0.00000
     11      38.9147      0.00000
     12      42.0558      0.00000
     13      42.0558      0.00000
     14      45.0391      0.00000
     15      50.2383      0.00000
     16      50.2383      0.00000
     17      55.0802      0.00000
     18      59.9722      0.00000
     19      62.0645      0.00000
     20      73.5209      0.00000
     21      73.5209      0.00000
     22      77.8071      0.00000
     23      77.8071      0.00000
     24      78.1363      0.00000
     25      80.4406      0.00000
     26      81.9443      0.00000
     27      88.4209      0.00000
     28      92.2647      0.00000
     29      92.2647      0.00000
     30      99.6476      0.00000
     31     101.0569      0.00000
     32     101.0569      0.00000
     33     102.8456      0.00000
     34     103.7109      0.00000
     35     105.5253      0.00000
     36     107.6287      0.00000
     37     108.0398      0.00000
     38     108.0398      0.00000
     39     110.3529      0.00000
     40     112.8660      0.00000
     41     112.8660      0.00000
     42     114.0205      0.00000
     43     119.3509      0.00000
     44     121.1788      0.00000
     45     121.1788      0.00000
     46     127.8564      0.00000
     47     131.4026      0.00000
     48     131.4026      0.00000
     49     131.5765      0.00000
     50     131.7667      0.00000
     51     132.7951      0.00000
     52     136.2674      0.00000
     53     140.9121      0.00000
     54     148.5407      0.00000
     55     149.2627      0.00000
     56     149.2627      0.00000
     57     155.2459      0.00000
     58     158.4351      0.00000
     59     158.4351      0.00000
     60     159.1687      0.00000
     61     159.3454      0.00000
     62     159.3454      0.00000
     63     168.9134      0.00000
     64     168.9134      0.00000
     65     170.8241      0.00000
     66     174.1208      0.00000
     67     174.4737      0.00000
     68     176.5103      0.00000
     69     178.1225      0.00000
     70     178.1225      0.00000
     71     179.4840      0.00000
     72     181.1702      0.00000
     73     182.7774      0.00000
     74     182.7774      0.00000
     75     185.8858      0.00000
     76     187.7505      0.00000
     77     191.0101      0.00000
     78     191.0101      0.00000
     79     198.8253      0.00000
     80     198.8862      0.00000
     81     198.8862      0.00000
     82     200.4601      0.00000
     83     202.0445      0.00000
     84     204.3273      0.00000
     85     207.4745      0.00000
     86     207.4745      0.00000
     87     210.9581      0.00000
     88     219.7290      0.00000
     89     220.9424      0.00000
     90     220.9424      0.00000
     91     223.1849      0.00000
     92     224.4169      0.00000
     93     224.4169      0.00000
     94     224.7024      0.00000
     95     225.4461      0.00000
     96     226.1644      0.00000
     97     227.8924      0.00000
     98     229.6224      0.00000
     99     229.6258      0.00000
    100     229.6258      0.00000
    101     233.7964      0.00000
    102     235.6189      0.00000
    103     235.6189      0.00000
    104     237.2775      0.00000
    105     238.9271      0.00000
    106     239.3044      0.00000
    107     239.3044      0.00000
    108     240.2493      0.00000
    109     245.3557      0.00000
    110     245.4330      0.00000
    111     245.4862      0.00000
    112     245.4862      0.00000
    113     248.0543      0.00000
    114     248.5305      0.00000
    115     248.5305      0.00000
    116     248.8691      0.00000
    117     249.5598      0.00000
    118     250.8191      0.00000
    119     250.8191      0.00000
    120     252.5800      0.00000
    121     254.3367      0.00000
    122     254.3367      0.00000
    123     255.6443      0.00000
    124     257.3963      0.00000
    125     264.1239      0.00000
    126     266.8627      0.00000
    127     271.1071      0.00000
    128     271.1071      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7248      2.00000
      2      -1.0702      2.00000
      3       2.9587      2.00000
      4       4.8217      2.00000
      5      15.6677      0.00000
      6      20.9838      0.00000
      7      22.3580      0.00000
      8      22.8406      0.00000
      9      29.8098      0.00000
     10      33.0545      0.00000
     11      36.9963      0.00000
     12      40.4221      0.00000
     13      45.4486      0.00000
     14      50.8419      0.00000
     15      53.5202      0.00000
     16      55.2398      0.00000
     17      60.1246      0.00000
     18      60.2171      0.00000
     19      61.6008      0.00000
     20      66.9949      0.00000
     21      68.8088      0.00000
     22      70.7277      0.00000
     23      72.5757      0.00000
     24      75.8470      0.00000
     25      78.0593      0.00000
     26      81.8427      0.00000
     27      83.8836      0.00000
     28      86.6525      0.00000
     29      88.7245      0.00000
     30      89.8528      0.00000
     31      95.6767      0.00000
     32      97.9092      0.00000
     33     100.6231      0.00000
     34     100.9463      0.00000
     35     104.9381      0.00000
     36     108.0815      0.00000
     37     109.4456      0.00000
     38     116.8116      0.00000
     39     117.1553      0.00000
     40     117.4801      0.00000
     41     118.9147      0.00000
     42     120.8307      0.00000
     43     124.5982      0.00000
     44     124.7022      0.00000
     45     128.3117      0.00000
     46     129.7742      0.00000
     47     132.2167      0.00000
     48     134.6101      0.00000
     49     135.7896      0.00000
     50     136.1289      0.00000
     51     142.8793      0.00000
     52     143.0356      0.00000
     53     147.3287      0.00000
     54     149.7904      0.00000
     55     152.5695      0.00000
     56     154.4953      0.00000
     57     154.7298      0.00000
     58     156.2786      0.00000
     59     158.2602      0.00000
     60     159.4088      0.00000
     61     161.6462      0.00000
     62     163.6100      0.00000
     63     164.0210      0.00000
     64     165.1439      0.00000
     65     165.6195      0.00000
     66     168.4204      0.00000
     67     168.5055      0.00000
     68     170.8441      0.00000
     69     175.3116      0.00000
     70     176.0169      0.00000
     71     176.5462      0.00000
     72     179.0467      0.00000
     73     180.9685      0.00000
     74     182.3612      0.00000
     75     183.8782      0.00000
     76     188.0328      0.00000
     77     188.9780      0.00000
     78     190.9417      0.00000
     79     191.3510      0.00000
     80     195.0300      0.00000
     81     196.0184      0.00000
     82     199.4988      0.00000
     83     199.7505      0.00000
     84     201.4634      0.00000
     85     203.6099      0.00000
     86     204.1617      0.00000
     87     205.2245      0.00000
     88     207.1358      0.00000
     89     210.6515      0.00000
     90     211.2703      0.00000
     91     212.5544      0.00000
     92     216.1222      0.00000
     93     217.8942      0.00000
     94     219.9900      0.00000
     95     222.2419      0.00000
     96     224.4254      0.00000
     97     224.4973      0.00000
     98     225.7131      0.00000
     99     226.9416      0.00000
    100     228.8974      0.00000
    101     230.6173      0.00000
    102     231.9457      0.00000
    103     233.9794      0.00000
    104     234.8340      0.00000
    105     236.3329      0.00000
    106     241.0685      0.00000
    107     242.8979      0.00000
    108     244.6532      0.00000
    109     246.6589      0.00000
    110     247.4419      0.00000
    111     249.9586      0.00000
    112     250.6810      0.00000
    113     253.0375      0.00000
    114     255.0006      0.00000
    115     257.3207      0.00000
    116     257.7245      0.00000
    117     258.2456      0.00000
    118     260.4981      0.00000
    119     260.9182      0.00000
    120     264.9946      0.00000
    121     265.2432      0.00000
    122     268.3501      0.00000
    123     268.4172      0.00000
    124     269.9028      0.00000
    125     271.8382      0.00000
    126     272.1789      0.00000
    127     273.4877      0.00000
    128     275.3750      0.00000

 k-point     6 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -7.2670      2.00000
      2       0.9974      2.00000
      3       2.1036      2.00000
      4       6.6724      2.00000
      5      17.5040      0.00000
      6      19.5796      0.00000
      7      21.8958      0.00000
      8      23.4067      0.00000
      9      29.1623      0.00000
     10      30.2736      0.00000
     11      34.1939      0.00000
     12      42.6871      0.00000
     13      45.2065      0.00000
     14      50.7839      0.00000
     15      51.5951      0.00000
     16      51.8044      0.00000
     17      60.2588      0.00000
     18      64.0344      0.00000
     19      64.4422      0.00000
     20      65.1695      0.00000
     21      69.6549      0.00000
     22      73.1754      0.00000
     23      75.5185      0.00000
     24      76.0831      0.00000
     25      77.6596      0.00000
     26      80.5789      0.00000
     27      86.7529      0.00000
     28      88.2541      0.00000
     29      88.8879      0.00000
     30      92.5017      0.00000
     31      97.4466      0.00000
     32      98.1500      0.00000
     33      99.3184      0.00000
     34     101.4219      0.00000
     35     102.4495      0.00000
     36     106.5356      0.00000
     37     109.1360      0.00000
     38     110.6493      0.00000
     39     111.3891      0.00000
     40     117.4648      0.00000
     41     121.4782      0.00000
     42     121.7314      0.00000
     43     124.7514      0.00000
     44     126.9668      0.00000
     45     129.5795      0.00000
     46     130.9697      0.00000
     47     131.9192      0.00000
     48     134.6314      0.00000
     49     137.7871      0.00000
     50     137.8513      0.00000
     51     140.8313      0.00000
     52     143.3597      0.00000
     53     144.3815      0.00000
     54     145.4666      0.00000
     55     146.8467      0.00000
     56     148.4300      0.00000
     57     152.3108      0.00000
     58     153.9671      0.00000
     59     156.7117      0.00000
     60     157.6600      0.00000
     61     159.0517      0.00000
     62     164.5959      0.00000
     63     165.4625      0.00000
     64     165.6399      0.00000
     65     165.8150      0.00000
     66     168.9442      0.00000
     67     169.9634      0.00000
     68     174.6638      0.00000
     69     176.5271      0.00000
     70     177.1910      0.00000
     71     177.9533      0.00000
     72     182.0987      0.00000
     73     182.3917      0.00000
     74     183.8669      0.00000
     75     186.7359      0.00000
     76     188.0679      0.00000
     77     190.8100      0.00000
     78     191.8556      0.00000
     79     193.0351      0.00000
     80     194.5943      0.00000
     81     196.7721      0.00000
     82     198.6198      0.00000
     83     200.7493      0.00000
     84     202.5659      0.00000
     85     203.6960      0.00000
     86     205.7350      0.00000
     87     205.7556      0.00000
     88     207.5310      0.00000
     89     209.1718      0.00000
     90     210.7373      0.00000
     91     216.5637      0.00000
     92     218.3726      0.00000
     93     218.5104      0.00000
     94     222.3873      0.00000
     95     224.1903      0.00000
     96     226.3156      0.00000
     97     229.0269      0.00000
     98     229.9404      0.00000
     99     230.5829      0.00000
    100     232.5082      0.00000
    101     233.1647      0.00000
    102     237.3895      0.00000
    103     237.4353      0.00000
    104     238.4989      0.00000
    105     238.6033      0.00000
    106     240.1140      0.00000
    107     241.1195      0.00000
    108     243.9049      0.00000
    109     246.4516      0.00000
    110     247.6684      0.00000
    111     247.6762      0.00000
    112     249.8015      0.00000
    113     250.5875      0.00000
    114     251.6539      0.00000
    115     251.9037      0.00000
    116     254.6354      0.00000
    117     256.9195      0.00000
    118     258.5830      0.00000
    119     262.0415      0.00000
    120     262.3672      0.00000
    121     263.2482      0.00000
    122     263.8213      0.00000
    123     264.5129      0.00000
    124     264.5820      0.00000
    125     267.7821      0.00000
    126     268.9251      0.00000
    127     270.3184      0.00000
    128     271.2540      0.00000

 k-point     7 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1      -3.0485      2.00000
      2      -3.0485      2.00000
      3       3.4109      2.00000
      4       3.4109      2.00000
      5      14.3527      0.00000
      6      14.3527      0.00000
      7      26.3165      0.00000
      8      26.3165      0.00000
      9      32.6947      0.00000
     10      32.6947      0.00000
     11      41.7970      0.00000
     12      41.7970      0.00000
     13      47.6138      0.00000
     14      47.6138      0.00000
     15      57.7583      0.00000
     16      57.7583      0.00000
     17      58.1823      0.00000
     18      58.1823      0.00000
     19      59.1701      0.00000
     20      59.1701      0.00000
     21      62.1807      0.00000
     22      62.1807      0.00000
     23      78.1078      0.00000
     24      78.1078      0.00000
     25      81.0351      0.00000
     26      81.0351      0.00000
     27      85.9205      0.00000
     28      85.9205      0.00000
     29      91.9685      0.00000
     30      91.9685      0.00000
     31     100.7266      0.00000
     32     100.7266      0.00000
     33     104.1282      0.00000
     34     104.1282      0.00000
     35     104.7363      0.00000
     36     104.7363      0.00000
     37     106.5299      0.00000
     38     106.5299      0.00000
     39     108.7773      0.00000
     40     108.7773      0.00000
     41     121.5130      0.00000
     42     121.5130      0.00000
     43     125.7201      0.00000
     44     125.7201      0.00000
     45     131.5721      0.00000
     46     131.5721      0.00000
     47     138.5648      0.00000
     48     138.5648      0.00000
     49     142.6562      0.00000
     50     142.6562      0.00000
     51     144.7772      0.00000
     52     144.7772      0.00000
     53     149.6071      0.00000
     54     149.6071      0.00000
     55     151.7972      0.00000
     56     151.7972      0.00000
     57     152.6840      0.00000
     58     152.6840      0.00000
     59     154.1582      0.00000
     60     154.1582      0.00000
     61     154.7652      0.00000
     62     154.7652      0.00000
     63     161.8442      0.00000
     64     161.8442      0.00000
     65     177.0129      0.00000
     66     177.0129      0.00000
     67     178.6780      0.00000
     68     178.6780      0.00000
     69     181.4185      0.00000
     70     181.4185      0.00000
     71     183.4449      0.00000
     72     183.4449      0.00000
     73     184.9779      0.00000
     74     184.9779      0.00000
     75     186.5026      0.00000
     76     186.5026      0.00000
     77     186.8268      0.00000
     78     186.8268      0.00000
     79     191.8642      0.00000
     80     191.8642      0.00000
     81     193.0380      0.00000
     82     193.0380      0.00000
     83     194.5012      0.00000
     84     194.5012      0.00000
     85     198.1563      0.00000
     86     198.1563      0.00000
     87     201.4007      0.00000
     88     201.4007      0.00000
     89     201.5832      0.00000
     90     201.5832      0.00000
     91     207.1075      0.00000
     92     207.1075      0.00000
     93     214.3200      0.00000
     94     214.3200      0.00000
     95     227.5850      0.00000
     96     227.5850      0.00000
     97     228.9604      0.00000
     98     228.9604      0.00000
     99     233.2515      0.00000
    100     233.2515      0.00000
    101     233.6020      0.00000
    102     233.6020      0.00000
    103     234.2708      0.00000
    104     234.2708      0.00000
    105     235.1222      0.00000
    106     235.1222      0.00000
    107     237.8261      0.00000
    108     237.8261      0.00000
    109     245.9787      0.00000
    110     245.9787      0.00000
    111     246.7903      0.00000
    112     246.7903      0.00000
    113     246.8348      0.00000
    114     246.8348      0.00000
    115     252.6308      0.00000
    116     252.6308      0.00000
    117     267.3936      0.00000
    118     267.3936      0.00000
    119     270.2797      0.00000
    120     270.2797      0.00000
    121     272.2931      0.00000
    122     272.2931      0.00000
    123     274.5507      0.00000
    124     274.5507      0.00000
    125     282.4565      0.00000
    126     282.4565      0.00000
    127     286.3637      0.00000
    128     286.3808      0.00000

 k-point     8 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -2.2705      2.00000
      2      -2.2705      2.00000
      3       1.4027      2.00000
      4       1.4027      2.00000
      5      20.2036      0.00000
      6      20.2036      0.00000
      7      21.8307      0.00000
      8      21.8307      0.00000
      9      30.8162      0.00000
     10      30.8162      0.00000
     11      39.8601      0.00000
     12      39.8601      0.00000
     13      52.4453      0.00000
     14      52.4453      0.00000
     15      54.7951      0.00000
     16      54.7951      0.00000
     17      57.2248      0.00000
     18      57.2248      0.00000
     19      64.6920      0.00000
     20      64.6920      0.00000
     21      66.2479      0.00000
     22      66.2479      0.00000
     23      77.0321      0.00000
     24      77.0321      0.00000
     25      78.1966      0.00000
     26      78.1966      0.00000
     27      78.4679      0.00000
     28      78.4679      0.00000
     29      93.3464      0.00000
     30      93.3464      0.00000
     31      95.3099      0.00000
     32      95.3099      0.00000
     33     102.2467      0.00000
     34     102.2467      0.00000
     35     106.2893      0.00000
     36     106.2893      0.00000
     37     109.2532      0.00000
     38     109.2532      0.00000
     39     123.2891      0.00000
     40     123.2891      0.00000
     41     123.5639      0.00000
     42     123.5639      0.00000
     43     125.5935      0.00000
     44     125.5935      0.00000
     45     131.3510      0.00000
     46     131.3510      0.00000
     47     132.1625      0.00000
     48     132.1625      0.00000
     49     139.8040      0.00000
     50     139.8040      0.00000
     51     141.2686      0.00000
     52     141.2686      0.00000
     53     143.6110      0.00000
     54     143.6110      0.00000
     55     150.1033      0.00000
     56     150.1033      0.00000
     57     157.4449      0.00000
     58     157.4449      0.00000
     59     158.3432      0.00000
     60     158.3432      0.00000
     61     162.3741      0.00000
     62     162.3741      0.00000
     63     163.9989      0.00000
     64     163.9989      0.00000
     65     166.2777      0.00000
     66     166.2777      0.00000
     67     172.7382      0.00000
     68     172.7382      0.00000
     69     177.6360      0.00000
     70     177.6360      0.00000
     71     185.7026      0.00000
     72     185.7026      0.00000
     73     186.5114      0.00000
     74     186.5114      0.00000
     75     188.8927      0.00000
     76     188.8927      0.00000
     77     189.0726      0.00000
     78     189.0726      0.00000
     79     189.1985      0.00000
     80     189.1985      0.00000
     81     189.7838      0.00000
     82     189.7838      0.00000
     83     199.3582      0.00000
     84     199.3582      0.00000
     85     204.0238      0.00000
     86     204.0238      0.00000
     87     207.9829      0.00000
     88     207.9829      0.00000
     89     208.0845      0.00000
     90     208.0845      0.00000
     91     209.5404      0.00000
     92     209.5404      0.00000
     93     216.2747      0.00000
     94     216.2747      0.00000
     95     217.7346      0.00000
     96     217.7346      0.00000
     97     217.8666      0.00000
     98     217.8666      0.00000
     99     221.2912      0.00000
    100     221.2912      0.00000
    101     227.1610      0.00000
    102     227.1610      0.00000
    103     233.8279      0.00000
    104     233.8279      0.00000
    105     235.5760      0.00000
    106     235.5760      0.00000
    107     240.4497      0.00000
    108     240.4497      0.00000
    109     249.6302      0.00000
    110     249.6302      0.00000
    111     254.8799      0.00000
    112     254.8799      0.00000
    113     259.0627      0.00000
    114     259.0627      0.00000
    115     263.8235      0.00000
    116     263.8235      0.00000
    117     271.4962      0.00000
    118     271.4962      0.00000
    119     272.0522      0.00000
    120     272.0522      0.00000
    121     273.1400      0.00000
    122     273.1400      0.00000
    123     278.4581      0.00000
    124     278.4581      0.00000
    125     278.6981      0.00000
    126     278.6981      0.00000
    127     279.6841      0.00000
    128     279.6842      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
  9.435  12.529   0.000   0.000   0.000  -0.000  -0.000  -0.000
 12.529  16.636   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -3.660   0.000   0.000   7.168  -0.000  -0.000
  0.000   0.000   0.000  -3.660   0.000  -0.000   7.168  -0.000
  0.000   0.000   0.000   0.000  -3.660  -0.000  -0.000   7.168
 -0.000  -0.000   7.168  -0.000  -0.000 -16.136   0.000   0.000
 -0.000  -0.000  -0.000   7.168  -0.000   0.000 -16.136   0.000
 -0.000  -0.000  -0.000  -0.000   7.168   0.000   0.000 -16.136
 total augmentation occupancy for first ion, spin component:           1
  7.462  -3.305  -0.000  -0.000   0.000   0.000   0.000   0.000
 -3.305   1.530  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.576  -0.000   0.000   0.127  -0.000   0.000
 -0.000  -0.000  -0.000   1.576   0.000  -0.000   0.127  -0.000
  0.000   0.000   0.000   0.000   1.576   0.000  -0.000   0.127
  0.000  -0.000   0.127  -0.000   0.000   0.012  -0.000   0.000
  0.000  -0.000  -0.000   0.127   0.000  -0.000   0.012  -0.000
  0.000   0.000   0.000   0.000   0.127   0.000  -0.000   0.012


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


    CHARGE:  cpu time    0.0038: real time    0.0038
    FORLOC:  cpu time    0.0006: real time    0.0006
    FORNL :  cpu time    0.0137: real time    0.0137
    STRESS:  cpu time    0.0250: real time    0.0250
    FORCOR:  cpu time    0.0107: real time    0.0107
    FORHAR:  cpu time    0.0023: real time    0.0023
    MIXING:  cpu time    0.0004: 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    28.65109    28.65109    28.65109
  Ewald    -115.56581  -115.56581  -115.56581     0.00000     0.00000    -0.00000
  Hartree     9.04712     9.04712     9.04712     0.00000     0.00000     0.00000
  E(xc)     -30.43810   -30.43810   -30.43810     0.00000     0.00000     0.00000
  Local     -11.20796   -11.20796   -11.20796     0.00000     0.00000     0.00000
  n-local    -8.09268    -8.09268    -8.52893    -0.68090     0.12594    -0.12594
  augment    -0.76646    -0.76646    -0.76646    -0.00000    -0.00000    -0.00000
  Kinetic   129.59782   129.59782   127.10890     6.26149    -2.29835     2.29835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.24997     0.24997     0.24997     0.00000    -0.00000     0.00000
  in kB      34.92137    34.92137    34.92137     0.00000    -0.00000     0.00000
  external pressure =       34.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       11.47
      direct lattice vectors                 reciprocal lattice vectors
    -0.000000000  1.789890030  1.789890030    -0.279346771  0.279346771  0.279346771
     1.789890030 -0.000000000  1.789890030     0.279346771 -0.279346771  0.279346771
     1.789890030  1.789890030  0.000000000     0.279346771  0.279346771 -0.279346771

  length of vectors
     2.531286756  2.531286756  2.531286756     0.483842800  0.483842800  0.483842800


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.698E-07 -.698E-07 -.134E-06   0.186E-14 0.495E-14 -.610E-14   -.706E-16 0.572E-17 -.222E-16   0.170E-07 0.170E-07 0.170E-07
   0.698E-07 0.698E-07 0.134E-06   -.132E-14 -.544E-14 0.562E-14   0.779E-16 -.541E-17 0.152E-16   -.170E-07 -.170E-07 -.170E-07
 -----------------------------------------------------------------------------------------------
   0.347E-13 0.448E-13 0.748E-13   0.543E-15 -.488E-15 -.477E-15   0.725E-17 0.309E-18 -.707E-17   -.767E-14 -.364E-14 0.120E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.89495      0.89495      0.89495        -0.000000     -0.000000     -0.000000
     -0.00000     -0.00000     -0.00000         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  =       -17.55949567 eV

  energy  without entropy=      -17.55949567  energy(sigma->0) =      -17.55949567
  enthalpy is  TOTEN    =       -17.55948851 eV   P V=        0.00000716

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2306359E-02-0.231E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.7596726E+00 0.760E+00


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


    POTLOK:  cpu time    0.0117: real time    0.0117


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


 Steepest descent step on ions:
 trial-energy change:   -0.002306  1 .order   -0.002314   -0.002986   -0.001643
  (g-gl).g = 0.299E-02      g.g   = 0.299E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.590E-48   g(Stress)= 0.299E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.33617  (harmonic =   2.22391) maximal distance =0.00000000
 next E    =   -17.560567   (d E  =  -0.00338)


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


    WAVPRE:  cpu time    0.0026: real time    0.0026
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.0148: real time    0.0148
     LOOP+:  cpu time    2.4102: real time    2.4107


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


    POTLOK:  cpu time    0.0109: real time    0.0109
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5513: real time    0.5513
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5679: real time    0.5679

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.1352395E-02  (-0.3919054E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1992560 magnetization 

 Broyden mixing:
  rms(total) = 0.13875E-01    rms(broyden)= 0.13866E-01
  rms(prec ) = 0.41142E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.40144851
  Ewald energy   TEWEN  =      -345.68737743
  -Hartree energ DENC   =       -27.06215368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.10588796
  PAW double counting   =       768.37464922     -769.73072920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.73963906
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.56084895 eV

  energy without entropy =      -17.56084895  energy(sigma->0) =      -17.56084895


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0107: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.6584: real time    0.6584
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6748: real time    0.6748

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.2476329E-03  (-0.3628404E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1991856 magnetization 

 Broyden mixing:
  rms(total) = 0.70516E-02    rms(broyden)= 0.70512E-02
  rms(prec ) = 0.21863E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0048
  2.0048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.40144851
  Ewald energy   TEWEN  =      -345.68737743
  -Hartree energ DENC   =       -27.15702396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.11388659
  PAW double counting   =       763.11397999     -764.46917245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.82587080
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.56060132 eV

  energy without entropy =      -17.56060132  energy(sigma->0) =      -17.56060132


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




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


    POTLOK:  cpu time    0.0107: real time    0.0107
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5494: real time    0.5495
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5659: real time    0.5660

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.1032849E-03  (-0.3872509E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1991148 magnetization 

 Broyden mixing:
  rms(total) = 0.12645E-02    rms(broyden)= 0.12644E-02
  rms(prec ) = 0.14296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2029
  2.1959  4.2098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.40144851
  Ewald energy   TEWEN  =      -345.68737743
  -Hartree energ DENC   =       -27.26447451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.12289688
  PAW double counting   =       757.34256699     -758.69581072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.92246563
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.56049803 eV

  energy without entropy =      -17.56049803  energy(sigma->0) =      -17.56049803


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0108: real time    0.0108
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.5331: real time    0.5332
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5497: real time    0.5498

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1316046E-05  (-0.7197549E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1991227 magnetization 

 Broyden mixing:
  rms(total) = 0.40823E-04    rms(broyden)= 0.40796E-04
  rms(prec ) = 0.12173E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9243
  1.0137  2.0988  2.6604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.40144851
  Ewald energy   TEWEN  =      -345.68737743
  -Hartree energ DENC   =       -27.26495413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.12287656
  PAW double counting   =       758.00384856     -759.35559431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.92146892
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.56049671 eV

  energy without entropy =      -17.56049671  energy(sigma->0) =      -17.56049671


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0108: real time    0.0108
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.4048: real time    0.4052
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4171: real time    0.4174

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1195434E-07  (-0.1841246E-09)
 number of electron       8.0000000 magnetization 
 augmentation part        0.1991227 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.40144851
  Ewald energy   TEWEN  =      -345.68737743
  -Hartree energ DENC   =       -27.26556341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.12292815
  PAW double counting   =       757.98892098     -759.34070973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.92206961
  atomic energy  EATOM  =       294.29778662
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.56049670 eV

  energy without entropy =      -17.56049670  energy(sigma->0) =      -17.56049670


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.5070       2 -45.5070
 
 
 
 E-fermi :  10.6831     XC(G=0): -13.1177     alpha+bet :-17.3256


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7133      2.00000
      2       9.5364      2.00000
      3       9.5364      2.00000
      4       9.5364      2.00000
      5      15.0503      0.00000
      6      15.0503      0.00000
      7      15.0503      0.00000
      8      22.4201      0.00000
      9      28.5386      0.00000
     10      35.7913      0.00000
     11      35.7913      0.00000
     12      36.7754      0.00000
     13      36.7754      0.00000
     14      36.7754      0.00000
     15      43.9208      0.00000
     16      56.0532      0.00000
     17      56.0532      0.00000
     18      56.0532      0.00000
     19      76.1125      0.00000
     20      76.1125      0.00000
     21      76.1125      0.00000
     22      80.4747      0.00000
     23      80.4747      0.00000
     24      82.9566      0.00000
     25      82.9566      0.00000
     26      82.9566      0.00000
     27      87.5526      0.00000
     28      87.5526      0.00000
     29      87.5526      0.00000
     30      95.3226      0.00000
     31     107.5924      0.00000
     32     107.5924      0.00000
     33     107.5924      0.00000
     34     112.9426      0.00000
     35     112.9426      0.00000
     36     112.9426      0.00000
     37     113.5460      0.00000
     38     113.5460      0.00000
     39     113.6204      0.00000
     40     113.6204      0.00000
     41     117.4723      0.00000
     42     117.4723      0.00000
     43     117.4723      0.00000
     44     118.4259      0.00000
     45     118.4259      0.00000
     46     118.4259      0.00000
     47     119.6893      0.00000
     48     119.6893      0.00000
     49     119.6893      0.00000
     50     120.8997      0.00000
     51     127.2296      0.00000
     52     129.0264      0.00000
     53     129.0264      0.00000
     54     129.0264      0.00000
     55     129.7856      0.00000
     56     129.7856      0.00000
     57     129.7856      0.00000
     58     136.5945      0.00000
     59     141.3143      0.00000
     60     167.2344      0.00000
     61     167.2344      0.00000
     62     167.2344      0.00000
     63     173.5279      0.00000
     64     173.5279      0.00000
     65     178.2774      0.00000
     66     178.2774      0.00000
     67     178.2774      0.00000
     68     180.6028      0.00000
     69     189.9010      0.00000
     70     189.9010      0.00000
     71     189.9010      0.00000
     72     201.9463      0.00000
     73     201.9463      0.00000
     74     201.9463      0.00000
     75     202.3116      0.00000
     76     202.3116      0.00000
     77     203.3911      0.00000
     78     203.3911      0.00000
     79     203.3911      0.00000
     80     206.5633      0.00000
     81     206.5633      0.00000
     82     206.5633      0.00000
     83     208.7796      0.00000
     84     208.7796      0.00000
     85     208.7796      0.00000
     86     209.6736      0.00000
     87     209.6736      0.00000
     88     214.7837      0.00000
     89     216.8337      0.00000
     90     216.8337      0.00000
     91     216.8337      0.00000
     92     218.2729      0.00000
     93     218.2729      0.00000
     94     222.0373      0.00000
     95     222.0373      0.00000
     96     222.0373      0.00000
     97     222.8548      0.00000
     98     222.8548      0.00000
     99     222.8548      0.00000
    100     223.3980      0.00000
    101     223.5070      0.00000
    102     223.5070      0.00000
    103     223.5070      0.00000
    104     224.5646      0.00000
    105     224.5646      0.00000
    106     224.5646      0.00000
    107     225.8418      0.00000
    108     226.3525      0.00000
    109     226.3525      0.00000
    110     226.3525      0.00000
    111     226.5024      0.00000
    112     226.5024      0.00000
    113     248.5217      0.00000
    114     248.5217      0.00000
    115     248.5217      0.00000
    116     251.7980      0.00000
    117     261.1355      0.00000
    118     261.1355      0.00000
    119     261.1355      0.00000
    120     262.3629      0.00000
    121     265.6597      0.00000
    122     265.6597      0.00000
    123     265.6597      0.00000
    124     267.0346      0.00000
    125     267.0672      0.00000
    126     267.3276      0.00000
    127     267.3473      0.00000
    128     267.3902      0.00000

 k-point     2 :       0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.0195      2.00000
      2       3.0181      2.00000
      3       7.8183      2.00000
      4       7.8183      2.00000
      5      17.2156      0.00000
      6      17.2156      0.00000
      7      17.4842      0.00000
      8      23.8480      0.00000
      9      29.9567      0.00000
     10      31.7060      0.00000
     11      31.7060      0.00000
     12      34.6695      0.00000
     13      48.0460      0.00000
     14      48.0460      0.00000
     15      51.5792      0.00000
     16      51.5792      0.00000
     17      52.4856      0.00000
     18      53.5325      0.00000
     19      67.8833      0.00000
     20      67.8833      0.00000
     21      77.4487      0.00000
     22      78.3974      0.00000
     23      78.3974      0.00000
     24      83.5104      0.00000
     25      83.5104      0.00000
     26      84.8874      0.00000
     27      85.7378      0.00000
     28      90.1592      0.00000
     29      91.2612      0.00000
     30      91.2612      0.00000
     31      99.8468      0.00000
     32     100.6910      0.00000
     33     100.6910      0.00000
     34     103.5636      0.00000
     35     103.5636      0.00000
     36     104.1158      0.00000
     37     106.7575      0.00000
     38     106.7575      0.00000
     39     109.0669      0.00000
     40     114.9394      0.00000
     41     114.9394      0.00000
     42     115.7665      0.00000
     43     117.5900      0.00000
     44     124.3916      0.00000
     45     124.3916      0.00000
     46     126.6638      0.00000
     47     126.6638      0.00000
     48     127.5779      0.00000
     49     134.1936      0.00000
     50     134.5625      0.00000
     51     134.5625      0.00000
     52     136.3235      0.00000
     53     138.6172      0.00000
     54     143.4882      0.00000
     55     143.4882      0.00000
     56     144.1521      0.00000
     57     147.8334      0.00000
     58     147.8334      0.00000
     59     150.5923      0.00000
     60     150.5923      0.00000
     61     157.3396      0.00000
     62     163.1566      0.00000
     63     163.1566      0.00000
     64     164.2274      0.00000
     65     166.0927      0.00000
     66     171.1333      0.00000
     67     171.1333      0.00000
     68     179.7979      0.00000
     69     182.9971      0.00000
     70     182.9971      0.00000
     71     189.6567      0.00000
     72     189.7942      0.00000
     73     189.7942      0.00000
     74     190.5995      0.00000
     75     190.7100      0.00000
     76     190.7100      0.00000
     77     194.2967      0.00000
     78     194.2967      0.00000
     79     199.2332      0.00000
     80     199.7953      0.00000
     81     199.7953      0.00000
     82     200.6566      0.00000
     83     203.2675      0.00000
     84     203.2675      0.00000
     85     207.8074      0.00000
     86     210.7303      0.00000
     87     211.3136      0.00000
     88     211.3136      0.00000
     89     211.5775      0.00000
     90     213.9665      0.00000
     91     215.5918      0.00000
     92     215.5918      0.00000
     93     219.4993      0.00000
     94     219.4993      0.00000
     95     219.9902      0.00000
     96     222.8380      0.00000
     97     222.8380      0.00000
     98     224.1888      0.00000
     99     230.5201      0.00000
    100     230.5201      0.00000
    101     233.2175      0.00000
    102     234.6865      0.00000
    103     234.6865      0.00000
    104     236.3251      0.00000
    105     236.6810      0.00000
    106     236.6810      0.00000
    107     237.4221      0.00000
    108     238.1876      0.00000
    109     238.1876      0.00000
    110     243.4415      0.00000
    111     246.1044      0.00000
    112     246.1044      0.00000
    113     246.3201      0.00000
    114     247.3003      0.00000
    115     247.3003      0.00000
    116     253.3666      0.00000
    117     255.9069      0.00000
    118     257.4510      0.00000
    119     257.4510      0.00000
    120     259.1517      0.00000
    121     261.2975      0.00000
    122     261.4875      0.00000
    123     261.4875      0.00000
    124     262.8130      0.00000
    125     262.8130      0.00000
    126     264.2031      0.00000
    127     264.2031      0.00000
    128     264.2899      0.00000

 k-point     3 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0383      2.00000
      2      -3.6544      2.00000
      3       6.7795      2.00000
      4       6.7795      2.00000
      5      17.8869      0.00000
      6      17.8869      0.00000
      7      18.1044      0.00000
      8      25.0284      0.00000
      9      31.1384      0.00000
     10      33.3276      0.00000
     11      35.1597      0.00000
     12      35.1597      0.00000
     13      43.1503      0.00000
     14      43.1503      0.00000
     15      54.9463      0.00000
     16      62.0947      0.00000
     17      62.0947      0.00000
     18      64.7152      0.00000
     19      65.9287      0.00000
     20      65.9287      0.00000
     21      68.4157      0.00000
     22      68.4157      0.00000
     23      72.0432      0.00000
     24      73.7672      0.00000
     25      81.9189      0.00000
     26      81.9189      0.00000
     27      84.6652      0.00000
     28      84.6652      0.00000
     29      88.4551      0.00000
     30      91.9026      0.00000
     31      93.6787      0.00000
     32      93.6787      0.00000
     33      95.4938      0.00000
     34      96.2110      0.00000
     35     104.9451      0.00000
     36     104.9451      0.00000
     37     110.7569      0.00000
     38     112.3130      0.00000
     39     112.3130      0.00000
     40     113.7328      0.00000
     41     120.0603      0.00000
     42     121.9977      0.00000
     43     129.9681      0.00000
     44     129.9681      0.00000
     45     132.2464      0.00000
     46     132.2464      0.00000
     47     134.7986      0.00000
     48     134.7986      0.00000
     49     136.0670      0.00000
     50     136.0670      0.00000
     51     137.7788      0.00000
     52     141.6590      0.00000
     53     143.4676      0.00000
     54     143.4676      0.00000
     55     149.6920      0.00000
     56     150.0017      0.00000
     57     150.0017      0.00000
     58     157.5307      0.00000
     59     157.5307      0.00000
     60     157.9781      0.00000
     61     157.9781      0.00000
     62     162.3448      0.00000
     63     162.7666      0.00000
     64     163.3720      0.00000
     65     164.8160      0.00000
     66     164.8160      0.00000
     67     166.1176      0.00000
     68     166.1176      0.00000
     69     166.3931      0.00000
     70     167.7445      0.00000
     71     175.4470      0.00000
     72     181.1920      0.00000
     73     182.0778      0.00000
     74     182.0778      0.00000
     75     183.2907      0.00000
     76     183.2907      0.00000
     77     186.6968      0.00000
     78     186.6968      0.00000
     79     194.8157      0.00000
     80     194.8157      0.00000
     81     199.2116      0.00000
     82     201.6480      0.00000
     83     201.6480      0.00000
     84     204.5297      0.00000
     85     205.1840      0.00000
     86     210.2148      0.00000
     87     210.3422      0.00000
     88     210.3422      0.00000
     89     211.0313      0.00000
     90     217.4418      0.00000
     91     217.4418      0.00000
     92     219.2438      0.00000
     93     219.7343      0.00000
     94     225.8046      0.00000
     95     225.8046      0.00000
     96     227.3290      0.00000
     97     227.7806      0.00000
     98     227.7806      0.00000
     99     228.3584      0.00000
    100     228.3740      0.00000
    101     228.3740      0.00000
    102     229.9338      0.00000
    103     229.9338      0.00000
    104     231.1521      0.00000
    105     231.3591      0.00000
    106     231.3950      0.00000
    107     231.3950      0.00000
    108     244.9512      0.00000
    109     246.4499      0.00000
    110     246.4499      0.00000
    111     248.4869      0.00000
    112     251.0529      0.00000
    113     251.0529      0.00000
    114     254.8531      0.00000
    115     254.8531      0.00000
    116     255.0658      0.00000
    117     255.2766      0.00000
    118     255.3132      0.00000
    119     255.3132      0.00000
    120     260.5846      0.00000
    121     264.3765      0.00000
    122     264.3765      0.00000
    123     265.4423      0.00000
    124     266.4498      0.00000
    125     269.6000      0.00000
    126     270.3506      0.00000
    127     270.3513      0.00000
    128     271.0238      0.00000

 k-point     4 :       0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -9.4569      2.00000
      2       5.0358      2.00000
      3       5.4814      2.00000
      4       5.4814      2.00000
      5      13.8991      0.00000
      6      19.6066      0.00000
      7      20.9437      0.00000
      8      20.9437      0.00000
      9      29.2879      0.00000
     10      31.4289      0.00000
     11      38.6774      0.00000
     12      41.7959      0.00000
     13      41.7959      0.00000
     14      44.7632      0.00000
     15      49.8978      0.00000
     16      49.8978      0.00000
     17      54.6707      0.00000
     18      59.5996      0.00000
     19      61.6905      0.00000
     20      73.0547      0.00000
     21      73.0547      0.00000
     22      77.2871      0.00000
     23      77.2871      0.00000
     24      77.6096      0.00000
     25      79.9475      0.00000
     26      81.4331      0.00000
     27      87.8601      0.00000
     28      91.6985      0.00000
     29      91.6985      0.00000
     30      99.0256      0.00000
     31     100.4442      0.00000
     32     100.4442      0.00000
     33     102.1613      0.00000
     34     103.0538      0.00000
     35     104.8776      0.00000
     36     106.9792      0.00000
     37     107.3988      0.00000
     38     107.3988      0.00000
     39     109.7067      0.00000
     40     112.2006      0.00000
     41     112.2006      0.00000
     42     113.3453      0.00000
     43     118.6113      0.00000
     44     120.4292      0.00000
     45     120.4292      0.00000
     46     127.0853      0.00000
     47     130.6272      0.00000
     48     130.6272      0.00000
     49     130.7939      0.00000
     50     130.8951      0.00000
     51     132.0108      0.00000
     52     135.4097      0.00000
     53     140.0530      0.00000
     54     147.6450      0.00000
     55     148.3719      0.00000
     56     148.3719      0.00000
     57     154.3122      0.00000
     58     157.4212      0.00000
     59     157.4212      0.00000
     60     158.2322      0.00000
     61     158.4041      0.00000
     62     158.4041      0.00000
     63     167.8781      0.00000
     64     167.8781      0.00000
     65     169.7942      0.00000
     66     172.9945      0.00000
     67     173.4150      0.00000
     68     175.4393      0.00000
     69     177.0669      0.00000
     70     177.0669      0.00000
     71     178.4340      0.00000
     72     180.0789      0.00000
     73     181.7009      0.00000
     74     181.7009      0.00000
     75     184.8030      0.00000
     76     186.5950      0.00000
     77     189.8502      0.00000
     78     189.8502      0.00000
     79     197.5890      0.00000
     80     197.6902      0.00000
     81     197.6902      0.00000
     82     199.2518      0.00000
     83     200.8411      0.00000
     84     203.0951      0.00000
     85     206.2108      0.00000
     86     206.2108      0.00000
     87     209.6464      0.00000
     88     218.3983      0.00000
     89     219.6140      0.00000
     90     219.6140      0.00000
     91     221.8642      0.00000
     92     223.0893      0.00000
     93     223.0893      0.00000
     94     223.3496      0.00000
     95     224.0614      0.00000
     96     224.8475      0.00000
     97     226.5397      0.00000
     98     228.2556      0.00000
     99     228.2686      0.00000
    100     228.2686      0.00000
    101     232.4163      0.00000
    102     234.1935      0.00000
    103     234.1935      0.00000
    104     235.8122      0.00000
    105     237.4970      0.00000
    106     237.8620      0.00000
    107     237.8620      0.00000
    108     238.8036      0.00000
    109     243.8874      0.00000
    110     243.9713      0.00000
    111     244.0090      0.00000
    112     244.0090      0.00000
    113     246.5880      0.00000
    114     247.0681      0.00000
    115     247.0681      0.00000
    116     247.3846      0.00000
    117     248.1067      0.00000
    118     249.3510      0.00000
    119     249.3510      0.00000
    120     251.0923      0.00000
    121     252.8547      0.00000
    122     252.8547      0.00000
    123     254.1564      0.00000
    124     255.8280      0.00000
    125     262.5303      0.00000
    126     265.2557      0.00000
    127     269.4977      0.00000
    128     269.4977      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7743      2.00000
      2      -1.1331      2.00000
      3       2.8794      2.00000
      4       4.7375      2.00000
      5      15.5155      0.00000
      6      20.7900      0.00000
      7      22.1498      0.00000
      8      22.6027      0.00000
      9      29.5666      0.00000
     10      32.7685      0.00000
     11      36.7503      0.00000
     12      40.1620      0.00000
     13      45.1666      0.00000
     14      50.5100      0.00000
     15      53.1575      0.00000
     16      54.8981      0.00000
     17      59.7434      0.00000
     18      59.8353      0.00000
     19      61.2047      0.00000
     20      66.5552      0.00000
     21      68.3576      0.00000
     22      70.2810      0.00000
     23      72.1064      0.00000
     24      75.3622      0.00000
     25      77.5840      0.00000
     26      81.3421      0.00000
     27      83.3686      0.00000
     28      86.1334      0.00000
     29      88.1839      0.00000
     30      89.2709      0.00000
     31      95.0690      0.00000
     32      97.2879      0.00000
     33      99.9878      0.00000
     34     100.3419      0.00000
     35     104.2653      0.00000
     36     107.4266      0.00000
     37     108.7721      0.00000
     38     116.0946      0.00000
     39     116.4499      0.00000
     40     116.7261      0.00000
     41     118.1917      0.00000
     42     120.0996      0.00000
     43     123.8519      0.00000
     44     123.9383      0.00000
     45     127.5170      0.00000
     46     128.9938      0.00000
     47     131.4249      0.00000
     48     133.8084      0.00000
     49     134.9543      0.00000
     50     135.3004      0.00000
     51     142.0012      0.00000
     52     142.1587      0.00000
     53     146.4217      0.00000
     54     148.8785      0.00000
     55     151.6454      0.00000
     56     153.5834      0.00000
     57     153.7954      0.00000
     58     155.3151      0.00000
     59     157.3196      0.00000
     60     158.4457      0.00000
     61     160.6612      0.00000
     62     162.6214      0.00000
     63     163.0393      0.00000
     64     164.1449      0.00000
     65     164.6180      0.00000
     66     167.4045      0.00000
     67     167.5035      0.00000
     68     169.8256      0.00000
     69     174.2591      0.00000
     70     174.9624      0.00000
     71     175.4825      0.00000
     72     177.9613      0.00000
     73     179.9082      0.00000
     74     181.2676      0.00000
     75     182.7755      0.00000
     76     186.8813      0.00000
     77     187.8552      0.00000
     78     189.7589      0.00000
     79     190.1986      0.00000
     80     193.8739      0.00000
     81     194.8494      0.00000
     82     198.2953      0.00000
     83     198.5326      0.00000
     84     200.2435      0.00000
     85     202.3911      0.00000
     86     202.9385      0.00000
     87     204.0036      0.00000
     88     205.9087      0.00000
     89     209.3841      0.00000
     90     210.0062      0.00000
     91     211.2642      0.00000
     92     214.8148      0.00000
     93     216.5981      0.00000
     94     218.6667      0.00000
     95     220.9037      0.00000
     96     223.0873      0.00000
     97     223.1566      0.00000
     98     224.3635      0.00000
     99     225.6129      0.00000
    100     227.5209      0.00000
    101     229.2291      0.00000
    102     230.5650      0.00000
    103     232.5629      0.00000
    104     233.4186      0.00000
    105     234.9179      0.00000
    106     239.6155      0.00000
    107     241.4594      0.00000
    108     243.1709      0.00000
    109     245.1889      0.00000
    110     245.9700      0.00000
    111     248.4742      0.00000
    112     249.1899      0.00000
    113     251.5180      0.00000
    114     253.4361      0.00000
    115     255.7900      0.00000
    116     256.1820      0.00000
    117     256.7115      0.00000
    118     258.9546      0.00000
    119     259.3774      0.00000
    120     263.4244      0.00000
    121     263.6453      0.00000
    122     266.7372      0.00000
    123     266.8129      0.00000
    124     268.2680      0.00000
    125     270.2170      0.00000
    126     270.5620      0.00000
    127     271.8467      0.00000
    128     273.7004      0.00000

 k-point     6 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -7.3046      2.00000
      2       0.9151      2.00000
      3       2.0386      2.00000
      4       6.5722      2.00000
      5      17.3334      0.00000
      6      19.3944      0.00000
      7      21.6788      0.00000
      8      23.1543      0.00000
      9      28.9398      0.00000
     10      30.0894      0.00000
     11      33.9102      0.00000
     12      42.4062      0.00000
     13      44.9250      0.00000
     14      50.4641      0.00000
     15      51.2367      0.00000
     16      51.4609      0.00000
     17      59.8711      0.00000
     18      63.6471      0.00000
     19      64.0407      0.00000
     20      64.7233      0.00000
     21      69.2082      0.00000
     22      72.7148      0.00000
     23      75.0106      0.00000
     24      75.6219      0.00000
     25      77.1848      0.00000
     26      80.0617      0.00000
     27      86.1969      0.00000
     28      87.7223      0.00000
     29      88.3312      0.00000
     30      91.9111      0.00000
     31      96.8570      0.00000
     32      97.5517      0.00000
     33      98.7261      0.00000
     34     100.7982      0.00000
     35     101.8179      0.00000
     36     105.8879      0.00000
     37     108.4831      0.00000
     38     109.9537      0.00000
     39     110.6449      0.00000
     40     116.7487      0.00000
     41     120.7406      0.00000
     42     120.9612      0.00000
     43     123.9708      0.00000
     44     126.1994      0.00000
     45     128.8091      0.00000
     46     130.1783      0.00000
     47     131.1293      0.00000
     48     133.8364      0.00000
     49     136.9607      0.00000
     50     137.0108      0.00000
     51     139.9839      0.00000
     52     142.4914      0.00000
     53     143.5160      0.00000
     54     144.5988      0.00000
     55     145.9808      0.00000
     56     147.5133      0.00000
     57     151.3809      0.00000
     58     153.0170      0.00000
     59     155.7636      0.00000
     60     156.6831      0.00000
     61     158.0675      0.00000
     62     163.6167      0.00000
     63     164.4683      0.00000
     64     164.6219      0.00000
     65     164.8065      0.00000
     66     167.9389      0.00000
     67     168.9565      0.00000
     68     173.6052      0.00000
     69     175.4410      0.00000
     70     176.1204      0.00000
     71     176.8846      0.00000
     72     181.0238      0.00000
     73     181.3132      0.00000
     74     182.7662      0.00000
     75     185.6172      0.00000
     76     186.9431      0.00000
     77     189.6704      0.00000
     78     190.6990      0.00000
     79     191.8555      0.00000
     80     193.4238      0.00000
     81     195.5448      0.00000
     82     197.4202      0.00000
     83     199.5270      0.00000
     84     201.3534      0.00000
     85     202.4748      0.00000
     86     204.5250      0.00000
     87     204.5316      0.00000
     88     206.3168      0.00000
     89     207.9327      0.00000
     90     209.4566      0.00000
     91     215.2836      0.00000
     92     217.0577      0.00000
     93     217.1905      0.00000
     94     221.0521      0.00000
     95     222.8488      0.00000
     96     224.9696      0.00000
     97     227.6335      0.00000
     98     228.5433      0.00000
     99     229.1638      0.00000
    100     231.1074      0.00000
    101     231.7723      0.00000
    102     235.9311      0.00000
    103     235.9957      0.00000
    104     237.0724      0.00000
    105     237.1643      0.00000
    106     238.6892      0.00000
    107     239.7057      0.00000
    108     242.4494      0.00000
    109     244.9850      0.00000
    110     246.1733      0.00000
    111     246.1927      0.00000
    112     248.3098      0.00000
    113     249.1056      0.00000
    114     250.1737      0.00000
    115     250.4161      0.00000
    116     253.1088      0.00000
    117     255.3918      0.00000
    118     257.0192      0.00000
    119     260.4939      0.00000
    120     260.8054      0.00000
    121     261.7012      0.00000
    122     262.2621      0.00000
    123     262.9484      0.00000
    124     263.0276      0.00000
    125     266.1722      0.00000
    126     267.3145      0.00000
    127     268.6952      0.00000
    128     269.6423      0.00000

 k-point     7 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1      -3.1126      2.00000
      2      -3.1126      2.00000
      3       3.3381      2.00000
      4       3.3381      2.00000
      5      14.2095      0.00000
      6      14.2096      0.00000
      7      26.0599      0.00000
      8      26.0599      0.00000
      9      32.4095      0.00000
     10      32.4095      0.00000
     11      41.5277      0.00000
     12      41.5277      0.00000
     13      47.3252      0.00000
     14      47.3252      0.00000
     15      57.3956      0.00000
     16      57.3956      0.00000
     17      57.8151      0.00000
     18      57.8151      0.00000
     19      58.8143      0.00000
     20      58.8143      0.00000
     21      61.7520      0.00000
     22      61.7520      0.00000
     23      77.6097      0.00000
     24      77.6097      0.00000
     25      80.5041      0.00000
     26      80.5041      0.00000
     27      85.3733      0.00000
     28      85.3733      0.00000
     29      91.4122      0.00000
     30      91.4122      0.00000
     31     100.0888      0.00000
     32     100.0888      0.00000
     33     103.5117      0.00000
     34     103.5117      0.00000
     35     104.1037      0.00000
     36     104.1037      0.00000
     37     105.9020      0.00000
     38     105.9020      0.00000
     39     108.1042      0.00000
     40     108.1042      0.00000
     41     120.7218      0.00000
     42     120.7218      0.00000
     43     124.9376      0.00000
     44     124.9376      0.00000
     45     130.7542      0.00000
     46     130.7542      0.00000
     47     137.7364      0.00000
     48     137.7364      0.00000
     49     141.7830      0.00000
     50     141.7830      0.00000
     51     143.8733      0.00000
     52     143.8733      0.00000
     53     148.7144      0.00000
     54     148.7144      0.00000
     55     150.8922      0.00000
     56     150.8922      0.00000
     57     151.7873      0.00000
     58     151.7873      0.00000
     59     153.2553      0.00000
     60     153.2553      0.00000
     61     153.8598      0.00000
     62     153.8598      0.00000
     63     160.8219      0.00000
     64     160.8219      0.00000
     65     175.9262      0.00000
     66     175.9262      0.00000
     67     177.5713      0.00000
     68     177.5713      0.00000
     69     180.3267      0.00000
     70     180.3267      0.00000
     71     182.3408      0.00000
     72     182.3408      0.00000
     73     183.8756      0.00000
     74     183.8756      0.00000
     75     185.3990      0.00000
     76     185.3990      0.00000
     77     185.7109      0.00000
     78     185.7109      0.00000
     79     190.7214      0.00000
     80     190.7214      0.00000
     81     191.8948      0.00000
     82     191.8948      0.00000
     83     193.3221      0.00000
     84     193.3221      0.00000
     85     196.9909      0.00000
     86     196.9909      0.00000
     87     200.2204      0.00000
     88     200.2204      0.00000
     89     200.4046      0.00000
     90     200.4046      0.00000
     91     205.8114      0.00000
     92     205.8114      0.00000
     93     212.9862      0.00000
     94     212.9862      0.00000
     95     226.2201      0.00000
     96     226.2201      0.00000
     97     227.5830      0.00000
     98     227.5830      0.00000
     99     231.8759      0.00000
    100     231.8759      0.00000
    101     232.2065      0.00000
    102     232.2065      0.00000
    103     232.8949      0.00000
    104     232.8949      0.00000
    105     233.7502      0.00000
    106     233.7502      0.00000
    107     236.3600      0.00000
    108     236.3600      0.00000
    109     244.5159      0.00000
    110     244.5159      0.00000
    111     245.3310      0.00000
    112     245.3310      0.00000
    113     245.3844      0.00000
    114     245.3844      0.00000
    115     251.1155      0.00000
    116     251.1155      0.00000
    117     265.7251      0.00000
    118     265.7251      0.00000
    119     268.6302      0.00000
    120     268.6302      0.00000
    121     270.6319      0.00000
    122     270.6319      0.00000
    123     272.9019      0.00000
    124     272.9019      0.00000
    125     280.7872      0.00000
    126     280.7872      0.00000
    127     284.5935      0.00000
    128     284.6002      0.00000

 k-point     8 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -2.3484      2.00000
      2      -2.3484      2.00000
      3       1.3523      2.00000
      4       1.3523      2.00000
      5      20.0390      0.00000
      6      20.0390      0.00000
      7      21.5937      0.00000
      8      21.5937      0.00000
      9      30.5574      0.00000
     10      30.5574      0.00000
     11      39.5919      0.00000
     12      39.5919      0.00000
     13      52.1254      0.00000
     14      52.1254      0.00000
     15      54.4314      0.00000
     16      54.4314      0.00000
     17      56.8585      0.00000
     18      56.8585      0.00000
     19      64.2630      0.00000
     20      64.2630      0.00000
     21      65.8321      0.00000
     22      65.8321      0.00000
     23      76.5748      0.00000
     24      76.5748      0.00000
     25      77.6608      0.00000
     26      77.6608      0.00000
     27      78.0065      0.00000
     28      78.0065      0.00000
     29      92.7658      0.00000
     30      92.7658      0.00000
     31      94.7382      0.00000
     32      94.7382      0.00000
     33     101.5942      0.00000
     34     101.5942      0.00000
     35     105.6064      0.00000
     36     105.6064      0.00000
     37     108.5683      0.00000
     38     108.5683      0.00000
     39     122.5520      0.00000
     40     122.5520      0.00000
     41     122.8118      0.00000
     42     122.8118      0.00000
     43     124.8362      0.00000
     44     124.8362      0.00000
     45     130.5265      0.00000
     46     130.5265      0.00000
     47     131.3643      0.00000
     48     131.3643      0.00000
     49     138.9570      0.00000
     50     138.9570      0.00000
     51     140.4088      0.00000
     52     140.4088      0.00000
     53     142.7513      0.00000
     54     142.7513      0.00000
     55     149.2085      0.00000
     56     149.2085      0.00000
     57     156.5028      0.00000
     58     156.5028      0.00000
     59     157.3802      0.00000
     60     157.3802      0.00000
     61     161.3867      0.00000
     62     161.3867      0.00000
     63     163.0013      0.00000
     64     163.0013      0.00000
     65     165.2967      0.00000
     66     165.2967      0.00000
     67     171.6667      0.00000
     68     171.6667      0.00000
     69     176.5293      0.00000
     70     176.5293      0.00000
     71     184.5810      0.00000
     72     184.5810      0.00000
     73     185.4033      0.00000
     74     185.4033      0.00000
     75     187.7707      0.00000
     76     187.7707      0.00000
     77     187.9551      0.00000
     78     187.9551      0.00000
     79     188.0805      0.00000
     80     188.0805      0.00000
     81     188.6506      0.00000
     82     188.6506      0.00000
     83     198.1582      0.00000
     84     198.1582      0.00000
     85     202.8063      0.00000
     86     202.8063      0.00000
     87     206.7369      0.00000
     88     206.7369      0.00000
     89     206.8493      0.00000
     90     206.8493      0.00000
     91     208.2639      0.00000
     92     208.2639      0.00000
     93     214.9941      0.00000
     94     214.9941      0.00000
     95     216.4490      0.00000
     96     216.4490      0.00000
     97     216.5877      0.00000
     98     216.5877      0.00000
     99     219.9562      0.00000
    100     219.9562      0.00000
    101     225.7797      0.00000
    102     225.7797      0.00000
    103     232.4207      0.00000
    104     232.4207      0.00000
    105     234.1742      0.00000
    106     234.1742      0.00000
    107     238.9909      0.00000
    108     238.9909      0.00000
    109     248.0763      0.00000
    110     248.0763      0.00000
    111     253.3442      0.00000
    112     253.3442      0.00000
    113     257.5237      0.00000
    114     257.5237      0.00000
    115     262.2563      0.00000
    116     262.2563      0.00000
    117     269.8616      0.00000
    118     269.8616      0.00000
    119     270.4085      0.00000
    120     270.4085      0.00000
    121     271.4803      0.00000
    122     271.4803      0.00000
    123     276.7970      0.00000
    124     276.7970      0.00000
    125     277.0302      0.00000
    126     277.0302      0.00000
    127     278.0001      0.00000
    128     278.0001      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
  9.442  12.539   0.000   0.000   0.000  -0.000  -0.000  -0.000
 12.539  16.649   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -3.667   0.000   0.000   7.183  -0.000  -0.000
  0.000   0.000   0.000  -3.667   0.000  -0.000   7.183  -0.000
  0.000   0.000   0.000   0.000  -3.667  -0.000  -0.000   7.183
 -0.000  -0.000   7.183  -0.000  -0.000 -16.165   0.000   0.000
 -0.000  -0.000  -0.000   7.183  -0.000   0.000 -16.165   0.000
 -0.000  -0.000  -0.000  -0.000   7.183   0.000   0.000 -16.165
 total augmentation occupancy for first ion, spin component:           1
  7.381  -3.258   0.000   0.000   0.000   0.000   0.000   0.000
 -3.258   1.504   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.566  -0.000   0.000   0.126  -0.000   0.000
  0.000   0.000  -0.000   1.566   0.000  -0.000   0.126   0.000
  0.000   0.000   0.000   0.000   1.566   0.000   0.000   0.126
  0.000   0.000   0.126  -0.000   0.000   0.012  -0.000   0.000
  0.000   0.000  -0.000   0.126   0.000  -0.000   0.012  -0.000
  0.000   0.000   0.000   0.000   0.126   0.000  -0.000   0.012


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


    CHARGE:  cpu time    0.0038: real time    0.0038
    FORLOC:  cpu time    0.0006: real time    0.0006
    FORNL :  cpu time    0.0137: real time    0.0137
    STRESS:  cpu time    0.0249: real time    0.0249
    FORCOR:  cpu time    0.0107: real time    0.0107
    FORHAR:  cpu time    0.0023: real time    0.0023
    MIXING:  cpu time    0.0005: real time    0.0005
    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    28.40145    28.40145    28.40145
  Ewald    -115.22918  -115.22918  -115.22918     0.00000    -0.00000     0.00000
  Hartree     9.08852     9.08852     9.08852     0.00000     0.00000     0.00000
  E(xc)     -30.37792   -30.37792   -30.37792     0.00000     0.00000     0.00000
  Local     -11.35777   -11.35777   -11.35777     0.00000     0.00000     0.00000
  n-local    -8.01150    -8.01150    -8.40569    -0.69371     0.13405    -0.13405
  augment    -0.75761    -0.75761    -0.75761    -0.00000    -0.00000    -0.00000
  Kinetic   129.22465   129.22464   126.61885     6.26156    -2.29829     2.29829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01934    -0.01934    -0.01934     0.00000    -0.00000    -0.00000
  in kB      -2.67894    -2.67894    -2.67894     0.00000    -0.00000    -0.00000
  external pressure =       -2.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       11.57
      direct lattice vectors                 reciprocal lattice vectors
    -0.000000000  1.795118974  1.795118974    -0.278533071  0.278533071  0.278533071
     1.795118974 -0.000000000  1.795118974     0.278533071 -0.278533071  0.278533071
     1.795118974  1.795118974  0.000000000     0.278533071  0.278533071 -0.278533071

  length of vectors
     2.538681599  2.538681599  2.538681599     0.482433430  0.482433430  0.482433430


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.740E-07 -.740E-07 -.148E-06   -.329E-14 -.812E-14 0.375E-13   0.109E-15 0.102E-15 0.114E-15   0.527E-08 0.527E-08 0.527E-08
   0.740E-07 0.740E-07 0.148E-06   0.325E-14 0.768E-14 -.383E-13   -.131E-15 -.118E-15 -.108E-15   -.527E-08 -.527E-08 -.527E-08
 -----------------------------------------------------------------------------------------------
   0.867E-13 0.799E-13 0.554E-13   -.378E-16 -.434E-15 -.830E-15   -.227E-16 -.157E-16 0.575E-17   -.362E-14 -.771E-14 -.582E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.89756      0.89756      0.89756         0.000000      0.000000      0.000000
     -0.00000     -0.00000     -0.00000        -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  =       -17.56049670 eV

  energy  without entropy=      -17.56049670  energy(sigma->0) =      -17.56049670
  enthalpy is  TOTEN    =       -17.56048948 eV   P V=        0.00000722

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1000970E-02-0.100E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.1009883E+01 0.101E+01


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


    POTLOK:  cpu time    0.0117: real time    0.0117


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    2.8481: real time    2.8486
    4ORBIT:  cpu time    0.0000: real time    0.0043

 total amount of memory used by VASP MPI-rank0    36107. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        180. kBytes
   fftplans  :       1158. kBytes
   grid      :       1913. kBytes
   one-center:          6. kBytes
   wavefun   :       2850. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.073
                            User time (sec):       12.023
                          System time (sec):        0.050
                         Elapsed time (sec):       12.493
  
                   Maximum memory used (kb):       71652.
                   Average memory used (kb):           0.
  
                          Minor page faults:         7759
                          Major page faults:            7
                 Voluntary context switches:           61
