 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 25 2017 15:45:40) complex          
  
 executed on             LinuxIFC date 2018.09.03  10:20:03
 running on   48 total cores
 distrk:  each k-point on   48 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
  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=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  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
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
  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 Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0021 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  2       EATOM= -409.7259
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
 
 
 POSCAR: Achtung: Title of Simulation            
  positions in direct lattice
  velocities in cartesian coordinates
 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  0.500  0.000  0.500-
   2  0.000  0.500  0.500-
   3  0.500  0.500  0.000-
   4  0.000  0.000  0.000-
   5  0.500  0.500  0.500-
   6  0.000  0.000  0.500-
   7  0.500  0.000  0.000-
   8  0.000  0.500  0.000-
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: 4x8x8                                   

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    125 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      1.000000
  0.400000  0.000000  0.000000      1.000000
 -0.400000  0.000000  0.000000      1.000000
 -0.200000  0.000000  0.000000      1.000000
  0.000000  0.200000  0.000000      1.000000
  0.200000  0.200000  0.000000      1.000000
  0.400000  0.200000  0.000000      1.000000
 -0.400000  0.200000  0.000000      1.000000
 -0.200000  0.200000  0.000000      1.000000
  0.000000  0.400000  0.000000      1.000000
  0.200000  0.400000  0.000000      1.000000
  0.400000  0.400000  0.000000      1.000000
 -0.400000  0.400000  0.000000      1.000000
 -0.200000  0.400000  0.000000      1.000000
  0.000000 -0.400000  0.000000      1.000000
  0.200000 -0.400000  0.000000      1.000000
  0.400000 -0.400000  0.000000      1.000000
 -0.400000 -0.400000  0.000000      1.000000
 -0.200000 -0.400000  0.000000      1.000000
  0.000000 -0.200000  0.000000      1.000000
  0.200000 -0.200000  0.000000      1.000000
  0.400000 -0.200000  0.000000      1.000000
 -0.400000 -0.200000  0.000000      1.000000
 -0.200000 -0.200000  0.000000      1.000000
  0.000000  0.000000  0.200000      1.000000
  0.200000  0.000000  0.200000      1.000000
  0.400000  0.000000  0.200000      1.000000
 -0.400000  0.000000  0.200000      1.000000
 -0.200000  0.000000  0.200000      1.000000
  0.000000  0.200000  0.200000      1.000000
  0.200000  0.200000  0.200000      1.000000
  0.400000  0.200000  0.200000      1.000000
 -0.400000  0.200000  0.200000      1.000000
 -0.200000  0.200000  0.200000      1.000000
  0.000000  0.400000  0.200000      1.000000
  0.200000  0.400000  0.200000      1.000000
  0.400000  0.400000  0.200000      1.000000
 -0.400000  0.400000  0.200000      1.000000
 -0.200000  0.400000  0.200000      1.000000
  0.000000 -0.400000  0.200000      1.000000
  0.200000 -0.400000  0.200000      1.000000
  0.400000 -0.400000  0.200000      1.000000
 -0.400000 -0.400000  0.200000      1.000000
 -0.200000 -0.400000  0.200000      1.000000
  0.000000 -0.200000  0.200000      1.000000
  0.200000 -0.200000  0.200000      1.000000
  0.400000 -0.200000  0.200000      1.000000
 -0.400000 -0.200000  0.200000      1.000000
 -0.200000 -0.200000  0.200000      1.000000
  0.000000  0.000000  0.400000      1.000000
  0.200000  0.000000  0.400000      1.000000
  0.400000  0.000000  0.400000      1.000000
 -0.400000  0.000000  0.400000      1.000000
 -0.200000  0.000000  0.400000      1.000000
  0.000000  0.200000  0.400000      1.000000
  0.200000  0.200000  0.400000      1.000000
  0.400000  0.200000  0.400000      1.000000
 -0.400000  0.200000  0.400000      1.000000
 -0.200000  0.200000  0.400000      1.000000
  0.000000  0.400000  0.400000      1.000000
  0.200000  0.400000  0.400000      1.000000
  0.400000  0.400000  0.400000      1.000000
 -0.400000  0.400000  0.400000      1.000000
 -0.200000  0.400000  0.400000      1.000000
  0.000000 -0.400000  0.400000      1.000000
  0.200000 -0.400000  0.400000      1.000000
  0.400000 -0.400000  0.400000      1.000000
 -0.400000 -0.400000  0.400000      1.000000
 -0.200000 -0.400000  0.400000      1.000000
  0.000000 -0.200000  0.400000      1.000000
  0.200000 -0.200000  0.400000      1.000000
  0.400000 -0.200000  0.400000      1.000000
 -0.400000 -0.200000  0.400000      1.000000
 -0.200000 -0.200000  0.400000      1.000000
  0.000000  0.000000 -0.400000      1.000000
  0.200000  0.000000 -0.400000      1.000000
  0.400000  0.000000 -0.400000      1.000000
 -0.400000  0.000000 -0.400000      1.000000
 -0.200000  0.000000 -0.400000      1.000000
  0.000000  0.200000 -0.400000      1.000000
  0.200000  0.200000 -0.400000      1.000000
  0.400000  0.200000 -0.400000      1.000000
 -0.400000  0.200000 -0.400000      1.000000
 -0.200000  0.200000 -0.400000      1.000000
  0.000000  0.400000 -0.400000      1.000000
  0.200000  0.400000 -0.400000      1.000000
  0.400000  0.400000 -0.400000      1.000000
 -0.400000  0.400000 -0.400000      1.000000
 -0.200000  0.400000 -0.400000      1.000000
  0.000000 -0.400000 -0.400000      1.000000
  0.200000 -0.400000 -0.400000      1.000000
  0.400000 -0.400000 -0.400000      1.000000
 -0.400000 -0.400000 -0.400000      1.000000
 -0.200000 -0.400000 -0.400000      1.000000
  0.000000 -0.200000 -0.400000      1.000000
  0.200000 -0.200000 -0.400000      1.000000
  0.400000 -0.200000 -0.400000      1.000000
 -0.400000 -0.200000 -0.400000      1.000000
 -0.200000 -0.200000 -0.400000      1.000000
  0.000000  0.000000 -0.200000      1.000000
  0.200000  0.000000 -0.200000      1.000000
  0.400000  0.000000 -0.200000      1.000000
 -0.400000  0.000000 -0.200000      1.000000
 -0.200000  0.000000 -0.200000      1.000000
  0.000000  0.200000 -0.200000      1.000000
  0.200000  0.200000 -0.200000      1.000000
  0.400000  0.200000 -0.200000      1.000000
 -0.400000  0.200000 -0.200000      1.000000
 -0.200000  0.200000 -0.200000      1.000000
  0.000000  0.400000 -0.200000      1.000000
  0.200000  0.400000 -0.200000      1.000000
  0.400000  0.400000 -0.200000      1.000000
 -0.400000  0.400000 -0.200000      1.000000
 -0.200000  0.400000 -0.200000      1.000000
  0.000000 -0.400000 -0.200000      1.000000
  0.200000 -0.400000 -0.200000      1.000000
  0.400000 -0.400000 -0.200000      1.000000
 -0.400000 -0.400000 -0.200000      1.000000
 -0.200000 -0.400000 -0.200000      1.000000
  0.000000 -0.200000 -0.200000      1.000000
  0.200000 -0.200000 -0.200000      1.000000
  0.400000 -0.200000 -0.200000      1.000000
 -0.400000 -0.200000 -0.200000      1.000000
 -0.200000 -0.200000 -0.200000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.035121  0.000000  0.000000      1.000000
  0.070242  0.000000  0.000000      1.000000
 -0.070242  0.000000  0.000000      1.000000
 -0.035121  0.000000  0.000000      1.000000
  0.000000  0.035121  0.000000      1.000000
  0.035121  0.035121  0.000000      1.000000
  0.070242  0.035121  0.000000      1.000000
 -0.070242  0.035121  0.000000      1.000000
 -0.035121  0.035121  0.000000      1.000000
  0.000000  0.070242  0.000000      1.000000
  0.035121  0.070242  0.000000      1.000000
  0.070242  0.070242  0.000000      1.000000
 -0.070242  0.070242  0.000000      1.000000
 -0.035121  0.070242  0.000000      1.000000
  0.000000 -0.070242  0.000000      1.000000
  0.035121 -0.070242  0.000000      1.000000
  0.070242 -0.070242  0.000000      1.000000
 -0.070242 -0.070242  0.000000      1.000000
 -0.035121 -0.070242  0.000000      1.000000
  0.000000 -0.035121  0.000000      1.000000
  0.035121 -0.035121  0.000000      1.000000
  0.070242 -0.035121  0.000000      1.000000
 -0.070242 -0.035121  0.000000      1.000000
 -0.035121 -0.035121  0.000000      1.000000
  0.000000  0.000000  0.035121      1.000000
  0.035121  0.000000  0.035121      1.000000
  0.070242  0.000000  0.035121      1.000000
 -0.070242  0.000000  0.035121      1.000000
 -0.035121  0.000000  0.035121      1.000000
  0.000000  0.035121  0.035121      1.000000
  0.035121  0.035121  0.035121      1.000000
  0.070242  0.035121  0.035121      1.000000
 -0.070242  0.035121  0.035121      1.000000
 -0.035121  0.035121  0.035121      1.000000
  0.000000  0.070242  0.035121      1.000000
  0.035121  0.070242  0.035121      1.000000
  0.070242  0.070242  0.035121      1.000000
 -0.070242  0.070242  0.035121      1.000000
 -0.035121  0.070242  0.035121      1.000000
  0.000000 -0.070242  0.035121      1.000000
  0.035121 -0.070242  0.035121      1.000000
  0.070242 -0.070242  0.035121      1.000000
 -0.070242 -0.070242  0.035121      1.000000
 -0.035121 -0.070242  0.035121      1.000000
  0.000000 -0.035121  0.035121      1.000000
  0.035121 -0.035121  0.035121      1.000000
  0.070242 -0.035121  0.035121      1.000000
 -0.070242 -0.035121  0.035121      1.000000
 -0.035121 -0.035121  0.035121      1.000000
  0.000000  0.000000  0.070242      1.000000
  0.035121  0.000000  0.070242      1.000000
  0.070242  0.000000  0.070242      1.000000
 -0.070242  0.000000  0.070242      1.000000
 -0.035121  0.000000  0.070242      1.000000
  0.000000  0.035121  0.070242      1.000000
  0.035121  0.035121  0.070242      1.000000
  0.070242  0.035121  0.070242      1.000000
 -0.070242  0.035121  0.070242      1.000000
 -0.035121  0.035121  0.070242      1.000000
  0.000000  0.070242  0.070242      1.000000
  0.035121  0.070242  0.070242      1.000000
  0.070242  0.070242  0.070242      1.000000
 -0.070242  0.070242  0.070242      1.000000
 -0.035121  0.070242  0.070242      1.000000
  0.000000 -0.070242  0.070242      1.000000
  0.035121 -0.070242  0.070242      1.000000
  0.070242 -0.070242  0.070242      1.000000
 -0.070242 -0.070242  0.070242      1.000000
 -0.035121 -0.070242  0.070242      1.000000
  0.000000 -0.035121  0.070242      1.000000
  0.035121 -0.035121  0.070242      1.000000
  0.070242 -0.035121  0.070242      1.000000
 -0.070242 -0.035121  0.070242      1.000000
 -0.035121 -0.035121  0.070242      1.000000
  0.000000  0.000000 -0.070242      1.000000
  0.035121  0.000000 -0.070242      1.000000
  0.070242  0.000000 -0.070242      1.000000
 -0.070242  0.000000 -0.070242      1.000000
 -0.035121  0.000000 -0.070242      1.000000
  0.000000  0.035121 -0.070242      1.000000
  0.035121  0.035121 -0.070242      1.000000
  0.070242  0.035121 -0.070242      1.000000
 -0.070242  0.035121 -0.070242      1.000000
 -0.035121  0.035121 -0.070242      1.000000
  0.000000  0.070242 -0.070242      1.000000
  0.035121  0.070242 -0.070242      1.000000
  0.070242  0.070242 -0.070242      1.000000
 -0.070242  0.070242 -0.070242      1.000000
 -0.035121  0.070242 -0.070242      1.000000
  0.000000 -0.070242 -0.070242      1.000000
  0.035121 -0.070242 -0.070242      1.000000
  0.070242 -0.070242 -0.070242      1.000000
 -0.070242 -0.070242 -0.070242      1.000000
 -0.035121 -0.070242 -0.070242      1.000000
  0.000000 -0.035121 -0.070242      1.000000
  0.035121 -0.035121 -0.070242      1.000000
  0.070242 -0.035121 -0.070242      1.000000
 -0.070242 -0.035121 -0.070242      1.000000
 -0.035121 -0.035121 -0.070242      1.000000
  0.000000  0.000000 -0.035121      1.000000
  0.035121  0.000000 -0.035121      1.000000
  0.070242  0.000000 -0.035121      1.000000
 -0.070242  0.000000 -0.035121      1.000000
 -0.035121  0.000000 -0.035121      1.000000
  0.000000  0.035121 -0.035121      1.000000
  0.035121  0.035121 -0.035121      1.000000
  0.070242  0.035121 -0.035121      1.000000
 -0.070242  0.035121 -0.035121      1.000000
 -0.035121  0.035121 -0.035121      1.000000
  0.000000  0.070242 -0.035121      1.000000
  0.035121  0.070242 -0.035121      1.000000
  0.070242  0.070242 -0.035121      1.000000
 -0.070242  0.070242 -0.035121      1.000000
 -0.035121  0.070242 -0.035121      1.000000
  0.000000 -0.070242 -0.035121      1.000000
  0.035121 -0.070242 -0.035121      1.000000
  0.070242 -0.070242 -0.035121      1.000000
 -0.070242 -0.070242 -0.035121      1.000000
 -0.035121 -0.070242 -0.035121      1.000000
  0.000000 -0.035121 -0.035121      1.000000
  0.035121 -0.035121 -0.035121      1.000000
  0.070242 -0.035121 -0.035121      1.000000
 -0.070242 -0.035121 -0.035121      1.000000
 -0.035121 -0.035121 -0.035121      1.000000
 
 TETIRR: Found    750 inequivalent tetrahedra from      750


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




 Dimension of arrays:
   k-points           NKPTS =    125   k-points in BZ     NKDIM =    125   number of bands    NBANDS=     32
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  74088
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  92455
   dimension x,y,z NGX =    42 NGY =   42 NGZ =   42
   dimension x,y,z NGXF=    84 NGYF=   84 NGZF=   84
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               4   4
   NGX,Y,Z   is equivalent  to a cutoff of  12.26, 12.26, 12.26 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.52, 24.52, 24.52 a.u.

 SYSTEM =  LOBSTER                                 
 POSCAR =  Achtung: Title of Simulation            

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

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  10.38 10.38 10.38*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  368.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-05   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =     -1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.741E-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 =  22.99 35.45
  Ionic Valenz
   ZVAL   =   7.00  7.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      56.0000    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 =    -5;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.78E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.08       155.78
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.099864  2.078442 16.458983  1.209701
  Thomas-Fermi vector in A             =   2.236266
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      500.00
  volume of cell :      184.67
      direct lattice vectors                 reciprocal lattice vectors
     5.694625083  0.000000000  0.000000000     0.175604186  0.000000000  0.000000000
     0.000000000  5.694625083  0.000000000     0.000000000  0.175604186  0.000000000
     0.000000000  0.000000000  5.694625083     0.000000000  0.000000000  0.175604186

  length of vectors
     5.694625083  5.694625083  5.694625083     0.175604186  0.175604186  0.175604186


 
 k-points in units of 2pi/SCALE and weight: 4x8x8                                   
   0.00000000  0.00000000  0.00000000       0.008
   0.03512084  0.00000000  0.00000000       0.008
   0.07024167  0.00000000  0.00000000       0.008
  -0.07024167  0.00000000  0.00000000       0.008
  -0.03512084  0.00000000  0.00000000       0.008
   0.00000000  0.03512084  0.00000000       0.008
   0.03512084  0.03512084  0.00000000       0.008
   0.07024167  0.03512084  0.00000000       0.008
  -0.07024167  0.03512084  0.00000000       0.008
  -0.03512084  0.03512084  0.00000000       0.008
   0.00000000  0.07024167  0.00000000       0.008
   0.03512084  0.07024167  0.00000000       0.008
   0.07024167  0.07024167  0.00000000       0.008
  -0.07024167  0.07024167  0.00000000       0.008
  -0.03512084  0.07024167  0.00000000       0.008
   0.00000000 -0.07024167  0.00000000       0.008
   0.03512084 -0.07024167  0.00000000       0.008
   0.07024167 -0.07024167  0.00000000       0.008
  -0.07024167 -0.07024167  0.00000000       0.008
  -0.03512084 -0.07024167  0.00000000       0.008
   0.00000000 -0.03512084  0.00000000       0.008
   0.03512084 -0.03512084  0.00000000       0.008
   0.07024167 -0.03512084  0.00000000       0.008
  -0.07024167 -0.03512084  0.00000000       0.008
  -0.03512084 -0.03512084  0.00000000       0.008
   0.00000000  0.00000000  0.03512084       0.008
   0.03512084  0.00000000  0.03512084       0.008
   0.07024167  0.00000000  0.03512084       0.008
  -0.07024167  0.00000000  0.03512084       0.008
  -0.03512084  0.00000000  0.03512084       0.008
   0.00000000  0.03512084  0.03512084       0.008
   0.03512084  0.03512084  0.03512084       0.008
   0.07024167  0.03512084  0.03512084       0.008
  -0.07024167  0.03512084  0.03512084       0.008
  -0.03512084  0.03512084  0.03512084       0.008
   0.00000000  0.07024167  0.03512084       0.008
   0.03512084  0.07024167  0.03512084       0.008
   0.07024167  0.07024167  0.03512084       0.008
  -0.07024167  0.07024167  0.03512084       0.008
  -0.03512084  0.07024167  0.03512084       0.008
   0.00000000 -0.07024167  0.03512084       0.008
   0.03512084 -0.07024167  0.03512084       0.008
   0.07024167 -0.07024167  0.03512084       0.008
  -0.07024167 -0.07024167  0.03512084       0.008
  -0.03512084 -0.07024167  0.03512084       0.008
   0.00000000 -0.03512084  0.03512084       0.008
   0.03512084 -0.03512084  0.03512084       0.008
   0.07024167 -0.03512084  0.03512084       0.008
  -0.07024167 -0.03512084  0.03512084       0.008
  -0.03512084 -0.03512084  0.03512084       0.008
   0.00000000  0.00000000  0.07024167       0.008
   0.03512084  0.00000000  0.07024167       0.008
   0.07024167  0.00000000  0.07024167       0.008
  -0.07024167  0.00000000  0.07024167       0.008
  -0.03512084  0.00000000  0.07024167       0.008
   0.00000000  0.03512084  0.07024167       0.008
   0.03512084  0.03512084  0.07024167       0.008
   0.07024167  0.03512084  0.07024167       0.008
  -0.07024167  0.03512084  0.07024167       0.008
  -0.03512084  0.03512084  0.07024167       0.008
   0.00000000  0.07024167  0.07024167       0.008
   0.03512084  0.07024167  0.07024167       0.008
   0.07024167  0.07024167  0.07024167       0.008
  -0.07024167  0.07024167  0.07024167       0.008
  -0.03512084  0.07024167  0.07024167       0.008
   0.00000000 -0.07024167  0.07024167       0.008
   0.03512084 -0.07024167  0.07024167       0.008
   0.07024167 -0.07024167  0.07024167       0.008
  -0.07024167 -0.07024167  0.07024167       0.008
  -0.03512084 -0.07024167  0.07024167       0.008
   0.00000000 -0.03512084  0.07024167       0.008
   0.03512084 -0.03512084  0.07024167       0.008
   0.07024167 -0.03512084  0.07024167       0.008
  -0.07024167 -0.03512084  0.07024167       0.008
  -0.03512084 -0.03512084  0.07024167       0.008
   0.00000000  0.00000000 -0.07024167       0.008
   0.03512084  0.00000000 -0.07024167       0.008
   0.07024167  0.00000000 -0.07024167       0.008
  -0.07024167  0.00000000 -0.07024167       0.008
  -0.03512084  0.00000000 -0.07024167       0.008
   0.00000000  0.03512084 -0.07024167       0.008
   0.03512084  0.03512084 -0.07024167       0.008
   0.07024167  0.03512084 -0.07024167       0.008
  -0.07024167  0.03512084 -0.07024167       0.008
  -0.03512084  0.03512084 -0.07024167       0.008
   0.00000000  0.07024167 -0.07024167       0.008
   0.03512084  0.07024167 -0.07024167       0.008
   0.07024167  0.07024167 -0.07024167       0.008
  -0.07024167  0.07024167 -0.07024167       0.008
  -0.03512084  0.07024167 -0.07024167       0.008
   0.00000000 -0.07024167 -0.07024167       0.008
   0.03512084 -0.07024167 -0.07024167       0.008
   0.07024167 -0.07024167 -0.07024167       0.008
  -0.07024167 -0.07024167 -0.07024167       0.008
  -0.03512084 -0.07024167 -0.07024167       0.008
   0.00000000 -0.03512084 -0.07024167       0.008
   0.03512084 -0.03512084 -0.07024167       0.008
   0.07024167 -0.03512084 -0.07024167       0.008
  -0.07024167 -0.03512084 -0.07024167       0.008
  -0.03512084 -0.03512084 -0.07024167       0.008
   0.00000000  0.00000000 -0.03512084       0.008
   0.03512084  0.00000000 -0.03512084       0.008
   0.07024167  0.00000000 -0.03512084       0.008
  -0.07024167  0.00000000 -0.03512084       0.008
  -0.03512084  0.00000000 -0.03512084       0.008
   0.00000000  0.03512084 -0.03512084       0.008
   0.03512084  0.03512084 -0.03512084       0.008
   0.07024167  0.03512084 -0.03512084       0.008
  -0.07024167  0.03512084 -0.03512084       0.008
  -0.03512084  0.03512084 -0.03512084       0.008
   0.00000000  0.07024167 -0.03512084       0.008
   0.03512084  0.07024167 -0.03512084       0.008
   0.07024167  0.07024167 -0.03512084       0.008
  -0.07024167  0.07024167 -0.03512084       0.008
  -0.03512084  0.07024167 -0.03512084       0.008
   0.00000000 -0.07024167 -0.03512084       0.008
   0.03512084 -0.07024167 -0.03512084       0.008
   0.07024167 -0.07024167 -0.03512084       0.008
  -0.07024167 -0.07024167 -0.03512084       0.008
  -0.03512084 -0.07024167 -0.03512084       0.008
   0.00000000 -0.03512084 -0.03512084       0.008
   0.03512084 -0.03512084 -0.03512084       0.008
   0.07024167 -0.03512084 -0.03512084       0.008
  -0.07024167 -0.03512084 -0.03512084       0.008
  -0.03512084 -0.03512084 -0.03512084       0.008
 
 k-points in reciprocal lattice and weights: 4x8x8                                   
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.008
   0.40000000  0.00000000  0.00000000       0.008
  -0.40000000  0.00000000  0.00000000       0.008
  -0.20000000  0.00000000  0.00000000       0.008
   0.00000000  0.20000000  0.00000000       0.008
   0.20000000  0.20000000  0.00000000       0.008
   0.40000000  0.20000000  0.00000000       0.008
  -0.40000000  0.20000000  0.00000000       0.008
  -0.20000000  0.20000000  0.00000000       0.008
   0.00000000  0.40000000  0.00000000       0.008
   0.20000000  0.40000000  0.00000000       0.008
   0.40000000  0.40000000  0.00000000       0.008
  -0.40000000  0.40000000  0.00000000       0.008
  -0.20000000  0.40000000  0.00000000       0.008
   0.00000000 -0.40000000  0.00000000       0.008
   0.20000000 -0.40000000  0.00000000       0.008
   0.40000000 -0.40000000  0.00000000       0.008
  -0.40000000 -0.40000000  0.00000000       0.008
  -0.20000000 -0.40000000  0.00000000       0.008
   0.00000000 -0.20000000  0.00000000       0.008
   0.20000000 -0.20000000  0.00000000       0.008
   0.40000000 -0.20000000  0.00000000       0.008
  -0.40000000 -0.20000000  0.00000000       0.008
  -0.20000000 -0.20000000  0.00000000       0.008
   0.00000000  0.00000000  0.20000000       0.008
   0.20000000  0.00000000  0.20000000       0.008
   0.40000000  0.00000000  0.20000000       0.008
  -0.40000000  0.00000000  0.20000000       0.008
  -0.20000000  0.00000000  0.20000000       0.008
   0.00000000  0.20000000  0.20000000       0.008
   0.20000000  0.20000000  0.20000000       0.008
   0.40000000  0.20000000  0.20000000       0.008
  -0.40000000  0.20000000  0.20000000       0.008
  -0.20000000  0.20000000  0.20000000       0.008
   0.00000000  0.40000000  0.20000000       0.008
   0.20000000  0.40000000  0.20000000       0.008
   0.40000000  0.40000000  0.20000000       0.008
  -0.40000000  0.40000000  0.20000000       0.008
  -0.20000000  0.40000000  0.20000000       0.008
   0.00000000 -0.40000000  0.20000000       0.008
   0.20000000 -0.40000000  0.20000000       0.008
   0.40000000 -0.40000000  0.20000000       0.008
  -0.40000000 -0.40000000  0.20000000       0.008
  -0.20000000 -0.40000000  0.20000000       0.008
   0.00000000 -0.20000000  0.20000000       0.008
   0.20000000 -0.20000000  0.20000000       0.008
   0.40000000 -0.20000000  0.20000000       0.008
  -0.40000000 -0.20000000  0.20000000       0.008
  -0.20000000 -0.20000000  0.20000000       0.008
   0.00000000  0.00000000  0.40000000       0.008
   0.20000000  0.00000000  0.40000000       0.008
   0.40000000  0.00000000  0.40000000       0.008
  -0.40000000  0.00000000  0.40000000       0.008
  -0.20000000  0.00000000  0.40000000       0.008
   0.00000000  0.20000000  0.40000000       0.008
   0.20000000  0.20000000  0.40000000       0.008
   0.40000000  0.20000000  0.40000000       0.008
  -0.40000000  0.20000000  0.40000000       0.008
  -0.20000000  0.20000000  0.40000000       0.008
   0.00000000  0.40000000  0.40000000       0.008
   0.20000000  0.40000000  0.40000000       0.008
   0.40000000  0.40000000  0.40000000       0.008
  -0.40000000  0.40000000  0.40000000       0.008
  -0.20000000  0.40000000  0.40000000       0.008
   0.00000000 -0.40000000  0.40000000       0.008
   0.20000000 -0.40000000  0.40000000       0.008
   0.40000000 -0.40000000  0.40000000       0.008
  -0.40000000 -0.40000000  0.40000000       0.008
  -0.20000000 -0.40000000  0.40000000       0.008
   0.00000000 -0.20000000  0.40000000       0.008
   0.20000000 -0.20000000  0.40000000       0.008
   0.40000000 -0.20000000  0.40000000       0.008
  -0.40000000 -0.20000000  0.40000000       0.008
  -0.20000000 -0.20000000  0.40000000       0.008
   0.00000000  0.00000000 -0.40000000       0.008
   0.20000000  0.00000000 -0.40000000       0.008
   0.40000000  0.00000000 -0.40000000       0.008
  -0.40000000  0.00000000 -0.40000000       0.008
  -0.20000000  0.00000000 -0.40000000       0.008
   0.00000000  0.20000000 -0.40000000       0.008
   0.20000000  0.20000000 -0.40000000       0.008
   0.40000000  0.20000000 -0.40000000       0.008
  -0.40000000  0.20000000 -0.40000000       0.008
  -0.20000000  0.20000000 -0.40000000       0.008
   0.00000000  0.40000000 -0.40000000       0.008
   0.20000000  0.40000000 -0.40000000       0.008
   0.40000000  0.40000000 -0.40000000       0.008
  -0.40000000  0.40000000 -0.40000000       0.008
  -0.20000000  0.40000000 -0.40000000       0.008
   0.00000000 -0.40000000 -0.40000000       0.008
   0.20000000 -0.40000000 -0.40000000       0.008
   0.40000000 -0.40000000 -0.40000000       0.008
  -0.40000000 -0.40000000 -0.40000000       0.008
  -0.20000000 -0.40000000 -0.40000000       0.008
   0.00000000 -0.20000000 -0.40000000       0.008
   0.20000000 -0.20000000 -0.40000000       0.008
   0.40000000 -0.20000000 -0.40000000       0.008
  -0.40000000 -0.20000000 -0.40000000       0.008
  -0.20000000 -0.20000000 -0.40000000       0.008
   0.00000000  0.00000000 -0.20000000       0.008
   0.20000000  0.00000000 -0.20000000       0.008
   0.40000000  0.00000000 -0.20000000       0.008
  -0.40000000  0.00000000 -0.20000000       0.008
  -0.20000000  0.00000000 -0.20000000       0.008
   0.00000000  0.20000000 -0.20000000       0.008
   0.20000000  0.20000000 -0.20000000       0.008
   0.40000000  0.20000000 -0.20000000       0.008
  -0.40000000  0.20000000 -0.20000000       0.008
  -0.20000000  0.20000000 -0.20000000       0.008
   0.00000000  0.40000000 -0.20000000       0.008
   0.20000000  0.40000000 -0.20000000       0.008
   0.40000000  0.40000000 -0.20000000       0.008
  -0.40000000  0.40000000 -0.20000000       0.008
  -0.20000000  0.40000000 -0.20000000       0.008
   0.00000000 -0.40000000 -0.20000000       0.008
   0.20000000 -0.40000000 -0.20000000       0.008
   0.40000000 -0.40000000 -0.20000000       0.008
  -0.40000000 -0.40000000 -0.20000000       0.008
  -0.20000000 -0.40000000 -0.20000000       0.008
   0.00000000 -0.20000000 -0.20000000       0.008
   0.20000000 -0.20000000 -0.20000000       0.008
   0.40000000 -0.20000000 -0.20000000       0.008
  -0.40000000 -0.20000000 -0.20000000       0.008
  -0.20000000 -0.20000000 -0.20000000       0.008
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.00000000  0.50000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.50000000  0.00000000
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
   0.00000000  0.00000000  0.50000000
   0.50000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   2.84731254  0.00000000  2.84731254
   0.00000000  2.84731254  2.84731254
   2.84731254  2.84731254  0.00000000
   0.00000000  0.00000000  0.00000000
   2.84731254  2.84731254  2.84731254
   0.00000000  0.00000000  2.84731254
   2.84731254  0.00000000  0.00000000
   0.00000000  2.84731254  0.00000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    4697
 k-point  2 :   0.2000 0.0000 0.0000  plane waves:    4701
 k-point  3 :   0.4000 0.0000 0.0000  plane waves:    4696
 k-point  4 :  -0.4000 0.0000 0.0000  plane waves:    4696
 k-point  5 :  -0.2000 0.0000 0.0000  plane waves:    4701
 k-point  6 :   0.0000 0.2000 0.0000  plane waves:    4701
 k-point  7 :   0.2000 0.2000 0.0000  plane waves:    4673
 k-point  8 :   0.4000 0.2000 0.0000  plane waves:    4696
 k-point  9 :  -0.4000 0.2000 0.0000  plane waves:    4696
 k-point 10 :  -0.2000 0.2000 0.0000  plane waves:    4673
 k-point 11 :   0.0000 0.4000 0.0000  plane waves:    4696
 k-point 12 :   0.2000 0.4000 0.0000  plane waves:    4696
 k-point 13 :   0.4000 0.4000 0.0000  plane waves:    4686
 k-point 14 :  -0.4000 0.4000 0.0000  plane waves:    4686
 k-point 15 :  -0.2000 0.4000 0.0000  plane waves:    4696
 k-point 16 :   0.0000-0.4000 0.0000  plane waves:    4696
 k-point 17 :   0.2000-0.4000 0.0000  plane waves:    4696
 k-point 18 :   0.4000-0.4000 0.0000  plane waves:    4686
 k-point 19 :  -0.4000-0.4000 0.0000  plane waves:    4686
 k-point 20 :  -0.2000-0.4000 0.0000  plane waves:    4696
 k-point 21 :   0.0000-0.2000 0.0000  plane waves:    4701
 k-point 22 :   0.2000-0.2000 0.0000  plane waves:    4673
 k-point 23 :   0.4000-0.2000 0.0000  plane waves:    4696
 k-point 24 :  -0.4000-0.2000 0.0000  plane waves:    4696
 k-point 25 :  -0.2000-0.2000 0.0000  plane waves:    4673
 k-point 26 :   0.0000 0.0000 0.2000  plane waves:    4701
 k-point 27 :   0.2000 0.0000 0.2000  plane waves:    4673
 k-point 28 :   0.4000 0.0000 0.2000  plane waves:    4696
 k-point 29 :  -0.4000 0.0000 0.2000  plane waves:    4696
 k-point 30 :  -0.2000 0.0000 0.2000  plane waves:    4673
 k-point 31 :   0.0000 0.2000 0.2000  plane waves:    4673
 k-point 32 :   0.2000 0.2000 0.2000  plane waves:    4701
 k-point 33 :   0.4000 0.2000 0.2000  plane waves:    4697
 k-point 34 :  -0.4000 0.2000 0.2000  plane waves:    4697
 k-point 35 :  -0.2000 0.2000 0.2000  plane waves:    4701
 k-point 36 :   0.0000 0.4000 0.2000  plane waves:    4696
 k-point 37 :   0.2000 0.4000 0.2000  plane waves:    4697
 k-point 38 :   0.4000 0.4000 0.2000  plane waves:    4677
 k-point 39 :  -0.4000 0.4000 0.2000  plane waves:    4677
 k-point 40 :  -0.2000 0.4000 0.2000  plane waves:    4697
 k-point 41 :   0.0000-0.4000 0.2000  plane waves:    4696
 k-point 42 :   0.2000-0.4000 0.2000  plane waves:    4697
 k-point 43 :   0.4000-0.4000 0.2000  plane waves:    4677
 k-point 44 :  -0.4000-0.4000 0.2000  plane waves:    4677
 k-point 45 :  -0.2000-0.4000 0.2000  plane waves:    4697
 k-point 46 :   0.0000-0.2000 0.2000  plane waves:    4673
 k-point 47 :   0.2000-0.2000 0.2000  plane waves:    4701
 k-point 48 :   0.4000-0.2000 0.2000  plane waves:    4697
 k-point 49 :  -0.4000-0.2000 0.2000  plane waves:    4697
 k-point 50 :  -0.2000-0.2000 0.2000  plane waves:    4701
 k-point 51 :   0.0000 0.0000 0.4000  plane waves:    4696
 k-point 52 :   0.2000 0.0000 0.4000  plane waves:    4696
 k-point 53 :   0.4000 0.0000 0.4000  plane waves:    4686
 k-point 54 :  -0.4000 0.0000 0.4000  plane waves:    4686
 k-point 55 :  -0.2000 0.0000 0.4000  plane waves:    4696
 k-point 56 :   0.0000 0.2000 0.4000  plane waves:    4696
 k-point 57 :   0.2000 0.2000 0.4000  plane waves:    4697
 k-point 58 :   0.4000 0.2000 0.4000  plane waves:    4677
 k-point 59 :  -0.4000 0.2000 0.4000  plane waves:    4677
 k-point 60 :  -0.2000 0.2000 0.4000  plane waves:    4697
 k-point 61 :   0.0000 0.4000 0.4000  plane waves:    4686
 k-point 62 :   0.2000 0.4000 0.4000  plane waves:    4677
 k-point 63 :   0.4000 0.4000 0.4000  plane waves:    4683
 k-point 64 :  -0.4000 0.4000 0.4000  plane waves:    4683
 k-point 65 :  -0.2000 0.4000 0.4000  plane waves:    4677
 k-point 66 :   0.0000-0.4000 0.4000  plane waves:    4686
 k-point 67 :   0.2000-0.4000 0.4000  plane waves:    4677
 k-point 68 :   0.4000-0.4000 0.4000  plane waves:    4683
 k-point 69 :  -0.4000-0.4000 0.4000  plane waves:    4683
 k-point 70 :  -0.2000-0.4000 0.4000  plane waves:    4677
 k-point 71 :   0.0000-0.2000 0.4000  plane waves:    4696
 k-point 72 :   0.2000-0.2000 0.4000  plane waves:    4697
 k-point 73 :   0.4000-0.2000 0.4000  plane waves:    4677
 k-point 74 :  -0.4000-0.2000 0.4000  plane waves:    4677
 k-point 75 :  -0.2000-0.2000 0.4000  plane waves:    4697
 k-point 76 :   0.0000 0.0000-0.4000  plane waves:    4696
 k-point 77 :   0.2000 0.0000-0.4000  plane waves:    4696
 k-point 78 :   0.4000 0.0000-0.4000  plane waves:    4686
 k-point 79 :  -0.4000 0.0000-0.4000  plane waves:    4686
 k-point 80 :  -0.2000 0.0000-0.4000  plane waves:    4696
 k-point 81 :   0.0000 0.2000-0.4000  plane waves:    4696
 k-point 82 :   0.2000 0.2000-0.4000  plane waves:    4697
 k-point 83 :   0.4000 0.2000-0.4000  plane waves:    4677
 k-point 84 :  -0.4000 0.2000-0.4000  plane waves:    4677
 k-point 85 :  -0.2000 0.2000-0.4000  plane waves:    4697
 k-point 86 :   0.0000 0.4000-0.4000  plane waves:    4686
 k-point 87 :   0.2000 0.4000-0.4000  plane waves:    4677
 k-point 88 :   0.4000 0.4000-0.4000  plane waves:    4683
 k-point 89 :  -0.4000 0.4000-0.4000  plane waves:    4683
 k-point 90 :  -0.2000 0.4000-0.4000  plane waves:    4677
 k-point 91 :   0.0000-0.4000-0.4000  plane waves:    4686
 k-point 92 :   0.2000-0.4000-0.4000  plane waves:    4677
 k-point 93 :   0.4000-0.4000-0.4000  plane waves:    4683
 k-point 94 :  -0.4000-0.4000-0.4000  plane waves:    4683
 k-point 95 :  -0.2000-0.4000-0.4000  plane waves:    4677
 k-point 96 :   0.0000-0.2000-0.4000  plane waves:    4696
 k-point 97 :   0.2000-0.2000-0.4000  plane waves:    4697
 k-point 98 :   0.4000-0.2000-0.4000  plane waves:    4677
 k-point 99 :  -0.4000-0.2000-0.4000  plane waves:    4677
 k-point ** :  -0.2000-0.2000-0.4000  plane waves:    4697
 k-point ** :   0.0000 0.0000-0.2000  plane waves:    4701
 k-point ** :   0.2000 0.0000-0.2000  plane waves:    4673
 k-point ** :   0.4000 0.0000-0.2000  plane waves:    4696
 k-point ** :  -0.4000 0.0000-0.2000  plane waves:    4696
 k-point ** :  -0.2000 0.0000-0.2000  plane waves:    4673
 k-point ** :   0.0000 0.2000-0.2000  plane waves:    4673
 k-point ** :   0.2000 0.2000-0.2000  plane waves:    4701
 k-point ** :   0.4000 0.2000-0.2000  plane waves:    4697
 k-point ** :  -0.4000 0.2000-0.2000  plane waves:    4697
 k-point ** :  -0.2000 0.2000-0.2000  plane waves:    4701
 k-point ** :   0.0000 0.4000-0.2000  plane waves:    4696
 k-point ** :   0.2000 0.4000-0.2000  plane waves:    4697
 k-point ** :   0.4000 0.4000-0.2000  plane waves:    4677
 k-point ** :  -0.4000 0.4000-0.2000  plane waves:    4677
 k-point ** :  -0.2000 0.4000-0.2000  plane waves:    4697
 k-point ** :   0.0000-0.4000-0.2000  plane waves:    4696
 k-point ** :   0.2000-0.4000-0.2000  plane waves:    4697
 k-point ** :   0.4000-0.4000-0.2000  plane waves:    4677
 k-point ** :  -0.4000-0.4000-0.2000  plane waves:    4677
 k-point ** :  -0.2000-0.4000-0.2000  plane waves:    4697
 k-point ** :   0.0000-0.2000-0.2000  plane waves:    4673
 k-point ** :   0.2000-0.2000-0.2000  plane waves:    4701
 k-point ** :   0.4000-0.2000-0.2000  plane waves:    4697
 k-point ** :  -0.4000-0.2000-0.2000  plane waves:    4697
 k-point ** :  -0.2000-0.2000-0.2000  plane waves:    4701

 maximum and minimum number of plane-waves per node :       412      367

 maximum number of plane-waves:      4701
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   10
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -10


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


 total amount of memory used by VASP MPI-rank0    46548. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6580. kBytes
   fftplans  :       2221. kBytes
   grid      :       1088. kBytes
   one-center:          3. kBytes
   wavefun   :       6656. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 21
  (NGX  = 84   NGY  = 84   NGZ  = 84)
  gives a total of   9261 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      56.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3026 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.311
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0022: real time    0.0022


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


    POTLOK:  cpu time    0.0364: real time    0.0839
    SETDIJ:  cpu time    0.0279: real time    0.0279
     EDDAV:  cpu time    4.2980: real time    4.3201
 BZINTS: Fermi energy: 18.168557; 56.000000 electrons
         Band energy: -52.475711;  BLOECHL correction: -0.301343
       DOS:  cpu time    0.0500: real time    0.0501
    --------------------------------------------
      LOOP:  cpu time    4.4124: real time    4.4820

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.6024277E+03  (-0.2707123E+04)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1149.38059566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.97156158
  PAW double counting   =      3310.49366381    -3665.24001416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -52.47571107
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       602.42767954 eV

  energy without entropy =      602.42767954  energy(sigma->0) =      602.42767954


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




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


     EDDAV:  cpu time    4.7113: real time    4.7121
 BZINTS: Fermi energy:  6.339645; 56.000000 electrons
         Band energy:-608.741233;  BLOECHL correction: -0.132879
       DOS:  cpu time    0.0459: real time    0.0459
    --------------------------------------------
      LOOP:  cpu time    4.7573: real time    4.7581

 eigenvalue-minimisations  :  9600
 total energy-change (2. order) :-0.5562655E+03  (-0.5496953E+03)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1149.38059566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.97156158
  PAW double counting   =      3310.49366381    -3665.24001416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -608.74123346
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        46.16215715 eV

  energy without entropy =       46.16215715  energy(sigma->0) =       46.16215715


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




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


     EDDAV:  cpu time    4.5809: real time    4.5811
 BZINTS: Fermi energy: -0.986737; 56.000000 electrons
         Band energy:-679.949269;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0136: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time    4.5945: real time    4.5947

 eigenvalue-minimisations  :  9080
 total energy-change (2. order) :-0.7120804E+02  (-0.7097128E+02)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1149.38059566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.97156158
  PAW double counting   =      3310.49366381    -3665.24001416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -679.94926923
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -25.04587863 eV

  energy without entropy =      -25.04587863  energy(sigma->0) =      -25.04587863


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




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


     EDDAV:  cpu time    4.7351: real time    4.7352
 BZINTS: Fermi energy: -1.874356; 56.000000 electrons
         Band energy:-682.750096;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    4.7442: real time    4.7443

 eigenvalue-minimisations  :  9664
 total energy-change (2. order) :-0.2800826E+01  (-0.2796227E+01)
 number of electron      56.0000000 magnetization 
 augmentation part       56.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1149.38059566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.97156158
  PAW double counting   =      3310.49366381    -3665.24001416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -682.75009572
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.84670512 eV

  energy without entropy =      -27.84670512  energy(sigma->0) =      -27.84670512


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




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


     EDDAV:  cpu time    5.1130: real time    5.1132
 BZINTS: Fermi energy: -1.862850; 56.000000 electrons
         Band energy:-682.827388;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0090: real time    0.0090
    CHARGE:  cpu time    0.2292: real time    0.2316
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    5.3527: real time    5.3553

 eigenvalue-minimisations  : 10744
 total energy-change (2. order) :-0.7729262E-01  (-0.7725365E-01)
 number of electron      56.0000003 magnetization 
 augmentation part       13.9820582 magnetization 

 Broyden mixing:
  rms(total) = 0.43002E+00    rms(broyden)= 0.43000E+00
  rms(prec ) = 0.93812E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1149.38059566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       178.97156158
  PAW double counting   =      3310.49366381    -3665.24001416
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -682.82738834
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.92399773 eV

  energy without entropy =      -27.92399773  energy(sigma->0) =      -27.92399773


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




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


    POTLOK:  cpu time    0.0299: real time    0.0318
    SETDIJ:  cpu time    0.0277: real time    0.0276
     EDDAV:  cpu time    4.9790: real time    4.9793
 BZINTS: Fermi energy: -1.245402; 56.000000 electrons
         Band energy:-671.836195;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0092: real time    0.0092
    CHARGE:  cpu time    0.2587: real time    0.2587
    MIXING:  cpu time    0.0013: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    5.3057: real time    5.3112

 eigenvalue-minimisations  :  9928
 total energy-change (2. order) : 0.7877626E+00  (-0.1829863E+00)
 number of electron      56.0000003 magnetization 
 augmentation part       14.0854623 magnetization 

 Broyden mixing:
  rms(total) = 0.33368E+00    rms(broyden)= 0.33368E+00
  rms(prec ) = 0.48034E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9472
  0.9472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1161.26041386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       180.41609727
  PAW double counting   =      3426.43485672    -3780.94935578
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -671.83619451
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.13623513 eV

  energy without entropy =      -27.13623513  energy(sigma->0) =      -27.13623513


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




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


    POTLOK:  cpu time    0.0284: real time    0.0297
    SETDIJ:  cpu time    0.0275: real time    0.0275
     EDDAV:  cpu time    5.1089: real time    5.1093
 BZINTS: Fermi energy: -0.947211; 56.000000 electrons
         Band energy:-667.501088;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0077: real time    0.0077
    CHARGE:  cpu time    0.2406: real time    0.2407
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    5.4140: real time    5.4157

 eigenvalue-minimisations  : 10680
 total energy-change (2. order) : 0.5089964E-01  (-0.4290964E-01)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1345074 magnetization 

 Broyden mixing:
  rms(total) = 0.21624E+00    rms(broyden)= 0.21624E+00
  rms(prec ) = 0.25361E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9737
  1.4670  2.4803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1165.96753633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.26429147
  PAW double counting   =      3594.60597486    -3949.54575280
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -667.50108773
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.08533549 eV

  energy without entropy =      -27.08533549  energy(sigma->0) =      -27.08533549


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




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


    POTLOK:  cpu time    0.0302: real time    0.0303
    SETDIJ:  cpu time    0.0266: real time    0.0266
     EDDAV:  cpu time    4.6437: real time    4.6440
 BZINTS: Fermi energy: -0.919295; 56.000000 electrons
         Band energy:-668.442259;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0110: real time    0.0112
    CHARGE:  cpu time    0.2241: real time    0.2241
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    4.9366: real time    4.9373

 eigenvalue-minimisations  :  9320
 total energy-change (2. order) :-0.2430473E-01  (-0.4082930E-02)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1310341 magnetization 

 Broyden mixing:
  rms(total) = 0.34755E-01    rms(broyden)= 0.34755E-01
  rms(prec ) = 0.40557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5720
  2.3166  1.0220  1.3774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.59361497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.59147777
  PAW double counting   =      3782.41327673    -4138.13729532
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.44225948
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.10964022 eV

  energy without entropy =      -27.10964022  energy(sigma->0) =      -27.10964022


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




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


    POTLOK:  cpu time    0.0263: real time    0.0263
    SETDIJ:  cpu time    0.0270: real time    0.0270
     EDDAV:  cpu time    5.1824: real time    5.1826
 BZINTS: Fermi energy: -0.863810; 56.000000 electrons
         Band energy:-668.223763;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0091: real time    0.0091
    CHARGE:  cpu time    0.2320: real time    0.2320
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    5.4777: real time    5.4779

 eigenvalue-minimisations  : 10792
 total energy-change (2. order) :-0.1769452E-03  (-0.1327523E-03)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1342004 magnetization 

 Broyden mixing:
  rms(total) = 0.16100E-01    rms(broyden)= 0.16100E-01
  rms(prec ) = 0.20420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9677
  1.0233  1.4035  2.9721  2.4720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.88617630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.61876858
  PAW double counting   =      3767.14770802    -4122.82512982
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.22376269
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.10981717 eV

  energy without entropy =      -27.10981717  energy(sigma->0) =      -27.10981717


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




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


    POTLOK:  cpu time    0.0294: real time    0.0294
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    4.6763: real time    4.6765
 BZINTS: Fermi energy: -0.872830; 56.000000 electrons
         Band energy:-668.169392;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0077: real time    0.0077
    CHARGE:  cpu time    0.2138: real time    0.2138
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    4.9559: real time    4.9561

 eigenvalue-minimisations  :  9360
 total energy-change (2. order) :-0.1133498E-02  (-0.2185792E-03)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1365584 magnetization 

 Broyden mixing:
  rms(total) = 0.60098E-02    rms(broyden)= 0.60098E-02
  rms(prec ) = 0.81987E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7608
  2.9771  2.4530  1.1975  1.1975  0.9789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.92124075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.65801745
  PAW double counting   =      3747.52341365    -4103.26052371
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.16939235
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.11095067 eV

  energy without entropy =      -27.11095067  energy(sigma->0) =      -27.11095067


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




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


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    4.8937: real time    4.8979
 BZINTS: Fermi energy: -0.843816; 56.000000 electrons
         Band energy:-668.285925;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0091: real time    0.0092
    CHARGE:  cpu time    0.2451: real time    0.2451
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    5.2045: real time    5.2088

 eigenvalue-minimisations  :  9776
 total energy-change (2. order) : 0.5251553E-04  (-0.1903934E-04)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1354534 magnetization 

 Broyden mixing:
  rms(total) = 0.51342E-03    rms(broyden)= 0.51335E-03
  rms(prec ) = 0.62867E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7023
  2.9388  2.3597  1.3886  1.3886  1.0691  1.0691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.78022375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.64673491
  PAW double counting   =      3749.83561855    -4105.58587757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.28592532
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.11089815 eV

  energy without entropy =      -27.11089815  energy(sigma->0) =      -27.11089815


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




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


    POTLOK:  cpu time    0.0305: real time    0.0318
    SETDIJ:  cpu time    0.0275: real time    0.0275
     EDDAV:  cpu time    5.3098: real time    5.3101
 BZINTS: Fermi energy: -0.881054; 56.000000 electrons
         Band energy:-668.282391;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0091: real time    0.0091
    CHARGE:  cpu time    0.2526: real time    0.2527
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    5.6312: real time    5.6329

 eigenvalue-minimisations  : 10976
 total energy-change (2. order) :-0.1601559E-05  (-0.5701736E-06)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1352860 magnetization 

 Broyden mixing:
  rms(total) = 0.73563E-03    rms(broyden)= 0.73563E-03
  rms(prec ) = 0.84075E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8000
  2.9308  2.9308  2.4737  1.1763  1.1763  1.0804  0.8314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.78327760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.64627078
  PAW double counting   =      3750.64599913    -4106.39627615
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.28239094
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.11089975 eV

  energy without entropy =      -27.11089975  energy(sigma->0) =      -27.11089975


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




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


    POTLOK:  cpu time    0.0292: real time    0.0305
    SETDIJ:  cpu time    0.0270: real time    0.0270
     EDDAV:  cpu time    4.7602: real time    4.7654
 BZINTS: Fermi energy: -0.874164; 56.000000 electrons
         Band energy:-668.271179;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0109: real time    0.0109
    CHARGE:  cpu time    0.2451: real time    0.2451
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    5.0739: real time    5.0805

 eigenvalue-minimisations  :  9088
 total energy-change (2. order) :-0.1512478E-05  (-0.1838591E-06)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1353506 magnetization 

 Broyden mixing:
  rms(total) = 0.91858E-04    rms(broyden)= 0.91856E-04
  rms(prec ) = 0.10864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7564
  3.1147  2.5564  2.5564  1.4162  1.1994  1.1994  0.9481  1.0604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.79633323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.64677361
  PAW double counting   =      3750.21798257    -4105.96692031
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.27117894
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.11090126 eV

  energy without entropy =      -27.11090126  energy(sigma->0) =      -27.11090126


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




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


    POTLOK:  cpu time    0.0290: real time    0.0290
    SETDIJ:  cpu time    0.0276: real time    0.0276
     EDDAV:  cpu time    4.2949: real time    4.2951
 BZINTS: Fermi energy: -0.884909; 56.000000 electrons
         Band energy:-668.271247;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0078: real time    0.0078
    CHARGE:  cpu time    0.2120: real time    0.2120
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    4.5723: real time    4.5725

 eigenvalue-minimisations  :  7888
 total energy-change (2. order) : 0.2397519E-07  (-0.3768713E-08)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1353676 magnetization 

 Broyden mixing:
  rms(total) = 0.44611E-04    rms(broyden)= 0.44611E-04
  rms(prec ) = 0.47947E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8025
  3.2436  2.8736  2.5374  2.2518  1.2311  1.2311  0.9958  0.9288  0.9288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.79676827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.64690333
  PAW double counting   =      3750.19603764    -4105.94460212
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.27124686
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.11090124 eV

  energy without entropy =      -27.11090124  energy(sigma->0) =      -27.11090124


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




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


    POTLOK:  cpu time    0.0251: real time    0.0251
    SETDIJ:  cpu time    0.0263: real time    0.0263
     EDDAV:  cpu time    3.7290: real time    3.7292
 BZINTS: Fermi energy: -0.889811; 56.000000 electrons
         Band energy:-668.271176;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0077: real time    0.0077
    CHARGE:  cpu time    0.2204: real time    0.2205
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    4.0101: real time    4.0104

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) : 0.1310946E-07  (-0.4861242E-09)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1353629 magnetization 

 Broyden mixing:
  rms(total) = 0.27171E-04    rms(broyden)= 0.27171E-04
  rms(prec ) = 0.34313E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6952
  3.2096  2.7923  2.5292  2.2647  1.2166  1.2166  1.0088  0.9200  0.8971  0.8971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.79699553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.64683043
  PAW double counting   =      3750.18920429    -4105.93753988
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.27117557
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.11090123 eV

  energy without entropy =      -27.11090123  energy(sigma->0) =      -27.11090123


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




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


    POTLOK:  cpu time    0.0288: real time    0.0288
    SETDIJ:  cpu time    0.0280: real time    0.0280
     EDDAV:  cpu time    3.6528: real time    3.6530
 BZINTS: Fermi energy: -0.891763; 56.000000 electrons
         Band energy:-668.270779;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0076: real time    0.0076
    CHARGE:  cpu time    0.2283: real time    0.2283
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    3.9475: real time    3.9477

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) :-0.3036166E-07  (-0.2511382E-09)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1353680 magnetization 

 Broyden mixing:
  rms(total) = 0.64857E-05    rms(broyden)= 0.64854E-05
  rms(prec ) = 0.80862E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7115
  3.2062  2.7987  2.5563  1.8070  1.5682  1.5682  1.2478  1.2478  1.0068  0.9098
  0.9098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.79748005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.64687141
  PAW double counting   =      3750.17497042    -4105.92325954
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.27077854
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.11090126 eV

  energy without entropy =      -27.11090126  energy(sigma->0) =      -27.11090126


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




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


    POTLOK:  cpu time    0.0295: real time    0.0295
    SETDIJ:  cpu time    0.0272: real time    0.0272
     EDDAV:  cpu time    3.4488: real time    3.4490
 BZINTS: Fermi energy: -0.892304; 56.000000 electrons
         Band energy:-668.270637;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5132: real time    3.5134

 eigenvalue-minimisations  :  5664
 total energy-change (2. order) : 0.4131834E-08  (-0.5517306E-10)
 number of electron      56.0000003 magnetization 
 augmentation part       14.1353680 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        89.43110960
  Ewald energy   TEWEN  =     -2812.43111888
  -Hartree energ DENC   =     -1164.79754113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       181.64687238
  PAW double counting   =      3750.17792541    -4105.92629559
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -668.27063737
  atomic energy  EATOM  =      4703.05878431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -27.11090125 eV

  energy without entropy =      -27.11090125  energy(sigma->0) =      -27.11090125


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




 average (electrostatic) potential at core
  the test charge radii are     0.9254  0.9406
  (the norm of the test charge is              1.0000)
       1 -47.5885       2 -47.5885       3 -47.5885       4 -47.5885       5 -93.6754
       6 -93.6754       7 -93.6754       8 -93.6754
 
 
 
 E-fermi :  -0.8923     XC(G=0):  -8.0432     alpha+bet : -7.8559


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7887      2.00000
      2     -21.7887      2.00000
      3     -21.7887      2.00000
      4     -21.7781      2.00000
      5     -21.7781      2.00000
      6     -21.7781      2.00000
      7     -21.7781      2.00000
      8     -21.7781      2.00000
      9     -21.7781      2.00000
     10     -21.7710      2.00000
     11     -21.7710      2.00000
     12     -21.7710      2.00000
     13     -13.4910      2.00000
     14     -13.1367      2.00000
     15     -13.1367      2.00000
     16     -13.1367      2.00000
     17      -2.4781      2.00000
     18      -2.4781      2.00000
     19      -2.4781      2.00000
     20      -1.4631      2.00000
     21      -1.4631      2.00000
     22      -1.4631      2.00000
     23      -1.4631      2.00000
     24      -1.4631      2.00000
     25      -1.4631      2.00000
     26      -0.8953      2.00000
     27      -0.8953      2.00000
     28      -0.8953      2.00000
     29       4.1026      0.00000
     30       6.5542      0.00000
     31       6.5542      0.00000
     32       6.5542      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7877      2.00000
      2     -21.7877      2.00000
      3     -21.7876      2.00000
      4     -21.7792      2.00000
      5     -21.7792      2.00000
      6     -21.7788      2.00000
      7     -21.7788      2.00000
      8     -21.7775      2.00000
      9     -21.7775      2.00000
     10     -21.7734      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.4540      2.00000
     14     -13.1670      2.00000
     15     -13.1315      2.00000
     16     -13.1315      2.00000
     17      -2.3974      2.00000
     18      -2.3974      2.00000
     19      -2.3923      2.00000
     20      -1.5813      2.00000
     21      -1.5813      2.00000
     22      -1.5152      2.00000
     23      -1.5152      2.00000
     24      -1.4143      2.00000
     25      -1.4143      2.00000
     26      -1.1482      2.00000
     27      -0.9558      2.00000
     28      -0.9558      2.00000
     29       4.5294      0.00000
     30       6.6487      0.00000
     31       6.8874      0.00000
     32       6.8874      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7850      2.00000
      2     -21.7850      2.00000
      3     -21.7843      2.00000
      4     -21.7818      2.00000
      5     -21.7818      2.00000
      6     -21.7797      2.00000
      7     -21.7797      2.00000
      8     -21.7788      2.00000
      9     -21.7757      2.00000
     10     -21.7757      2.00000
     11     -21.7735      2.00000
     12     -21.7735      2.00000
     13     -13.3600      2.00000
     14     -13.2502      2.00000
     15     -13.1232      2.00000
     16     -13.1232      2.00000
     17      -2.1732      2.00000
     18      -2.1732      2.00000
     19      -2.1194      2.00000
     20      -1.8645      2.00000
     21      -1.8645      2.00000
     22      -1.6630      2.00000
     23      -1.5971      2.00000
     24      -1.5971      2.00000
     25      -1.2819      2.00000
     26      -1.2819      2.00000
     27      -1.1072      2.00000
     28      -1.1072      2.00000
     29       5.5126      0.00000
     30       6.4447      0.00000
     31       7.6269      0.00000
     32       7.6270      0.00000

 k-point     4 :      -0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7850      2.00000
      2     -21.7850      2.00000
      3     -21.7843      2.00000
      4     -21.7818      2.00000
      5     -21.7818      2.00000
      6     -21.7797      2.00000
      7     -21.7797      2.00000
      8     -21.7788      2.00000
      9     -21.7757      2.00000
     10     -21.7757      2.00000
     11     -21.7735      2.00000
     12     -21.7735      2.00000
     13     -13.3600      2.00000
     14     -13.2502      2.00000
     15     -13.1232      2.00000
     16     -13.1232      2.00000
     17      -2.1732      2.00000
     18      -2.1732      2.00000
     19      -2.1194      2.00000
     20      -1.8645      2.00000
     21      -1.8645      2.00000
     22      -1.6630      2.00000
     23      -1.5971      2.00000
     24      -1.5971      2.00000
     25      -1.2819      2.00000
     26      -1.2819      2.00000
     27      -1.1072      2.00000
     28      -1.1072      2.00000
     29       5.5126      0.00000
     30       6.4447      0.00000
     31       7.6269      0.00000
     32       7.6282      0.00000

 k-point     5 :      -0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7877      2.00000
      2     -21.7877      2.00000
      3     -21.7876      2.00000
      4     -21.7792      2.00000
      5     -21.7792      2.00000
      6     -21.7788      2.00000
      7     -21.7788      2.00000
      8     -21.7775      2.00000
      9     -21.7775      2.00000
     10     -21.7734      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.4540      2.00000
     14     -13.1670      2.00000
     15     -13.1315      2.00000
     16     -13.1315      2.00000
     17      -2.3974      2.00000
     18      -2.3974      2.00000
     19      -2.3923      2.00000
     20      -1.5813      2.00000
     21      -1.5813      2.00000
     22      -1.5152      2.00000
     23      -1.5152      2.00000
     24      -1.4143      2.00000
     25      -1.4143      2.00000
     26      -1.1482      2.00000
     27      -0.9558      2.00000
     28      -0.9558      2.00000
     29       4.5294      0.00000
     30       6.6487      0.00000
     31       6.8874      0.00000
     32       6.8874      0.00000

 k-point     6 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7877      2.00000
      2     -21.7877      2.00000
      3     -21.7876      2.00000
      4     -21.7792      2.00000
      5     -21.7792      2.00000
      6     -21.7788      2.00000
      7     -21.7788      2.00000
      8     -21.7775      2.00000
      9     -21.7775      2.00000
     10     -21.7734      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.4540      2.00000
     14     -13.1670      2.00000
     15     -13.1315      2.00000
     16     -13.1315      2.00000
     17      -2.3974      2.00000
     18      -2.3974      2.00000
     19      -2.3923      2.00000
     20      -1.5813      2.00000
     21      -1.5813      2.00000
     22      -1.5152      2.00000
     23      -1.5152      2.00000
     24      -1.4143      2.00000
     25      -1.4143      2.00000
     26      -1.1482      2.00000
     27      -0.9558      2.00000
     28      -0.9558      2.00000
     29       4.5294      0.00000
     30       6.6487      0.00000
     31       6.8874      0.00000
     32       6.8874      0.00000

 k-point     7 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
      4     -21.7823      2.00000
      5     -21.7784      2.00000
      6     -21.7784      2.00000
      7     -21.7775      2.00000
      8     -21.7775      2.00000
      9     -21.7769      2.00000
     10     -21.7766      2.00000
     11     -21.7724      2.00000
     12     -21.7711      2.00000
     13     -13.4197      2.00000
     14     -13.1584      2.00000
     15     -13.1584      2.00000
     16     -13.1297      2.00000
     17      -2.3554      2.00000
     18      -2.3554      2.00000
     19      -2.3188      2.00000
     20      -1.8164      2.00000
     21      -1.5280      2.00000
     22      -1.5280      2.00000
     23      -1.4369      2.00000
     24      -1.4369      2.00000
     25      -1.4115      2.00000
     26      -1.3985      2.00000
     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point     8 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point     9 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    10 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
      4     -21.7823      2.00000
      5     -21.7784      2.00000
      6     -21.7784      2.00000
      7     -21.7775      2.00000
      8     -21.7775      2.00000
      9     -21.7769      2.00000
     10     -21.7766      2.00000
     11     -21.7724      2.00000
     12     -21.7711      2.00000
     13     -13.4197      2.00000
     14     -13.1584      2.00000
     15     -13.1584      2.00000
     16     -13.1297      2.00000
     17      -2.3554      2.00000
     18      -2.3554      2.00000
     19      -2.3188      2.00000
     20      -1.8164      2.00000
     21      -1.5280      2.00000
     22      -1.5280      2.00000
     23      -1.4369      2.00000
     24      -1.4369      2.00000
     25      -1.4115      2.00000
     26      -1.3985      2.00000
     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point    11 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7850      2.00000
      2     -21.7850      2.00000
      3     -21.7843      2.00000
      4     -21.7818      2.00000
      5     -21.7818      2.00000
      6     -21.7797      2.00000
      7     -21.7797      2.00000
      8     -21.7788      2.00000
      9     -21.7757      2.00000
     10     -21.7757      2.00000
     11     -21.7735      2.00000
     12     -21.7735      2.00000
     13     -13.3600      2.00000
     14     -13.2502      2.00000
     15     -13.1232      2.00000
     16     -13.1232      2.00000
     17      -2.1732      2.00000
     18      -2.1732      2.00000
     19      -2.1194      2.00000
     20      -1.8645      2.00000
     21      -1.8645      2.00000
     22      -1.6630      2.00000
     23      -1.5971      2.00000
     24      -1.5971      2.00000
     25      -1.2819      2.00000
     26      -1.2819      2.00000
     27      -1.1072      2.00000
     28      -1.1072      2.00000
     29       5.5126      0.00000
     30       6.4447      0.00000
     31       7.6269      0.00000
     32       7.6269      0.00000

 k-point    12 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    13 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
      7     -21.7789      2.00000
      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    14 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
      7     -21.7789      2.00000
      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    15 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    16 :       0.0000   -0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7850      2.00000
      2     -21.7850      2.00000
      3     -21.7843      2.00000
      4     -21.7818      2.00000
      5     -21.7818      2.00000
      6     -21.7797      2.00000
      7     -21.7797      2.00000
      8     -21.7788      2.00000
      9     -21.7757      2.00000
     10     -21.7757      2.00000
     11     -21.7735      2.00000
     12     -21.7735      2.00000
     13     -13.3600      2.00000
     14     -13.2502      2.00000
     15     -13.1232      2.00000
     16     -13.1232      2.00000
     17      -2.1732      2.00000
     18      -2.1732      2.00000
     19      -2.1194      2.00000
     20      -1.8645      2.00000
     21      -1.8645      2.00000
     22      -1.6630      2.00000
     23      -1.5971      2.00000
     24      -1.5971      2.00000
     25      -1.2819      2.00000
     26      -1.2819      2.00000
     27      -1.1072      2.00000
     28      -1.1072      2.00000
     29       5.5126      0.00000
     30       6.4447      0.00000
     31       7.6269      0.00000
     32       7.6271      0.00000

 k-point    17 :       0.2000   -0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    18 :       0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
      7     -21.7789      2.00000
      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    19 :      -0.4000   -0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
      7     -21.7789      2.00000
      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    20 :      -0.2000   -0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    21 :       0.0000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7877      2.00000
      2     -21.7877      2.00000
      3     -21.7876      2.00000
      4     -21.7792      2.00000
      5     -21.7792      2.00000
      6     -21.7788      2.00000
      7     -21.7788      2.00000
      8     -21.7775      2.00000
      9     -21.7775      2.00000
     10     -21.7734      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.4540      2.00000
     14     -13.1670      2.00000
     15     -13.1315      2.00000
     16     -13.1315      2.00000
     17      -2.3974      2.00000
     18      -2.3974      2.00000
     19      -2.3923      2.00000
     20      -1.5813      2.00000
     21      -1.5813      2.00000
     22      -1.5152      2.00000
     23      -1.5152      2.00000
     24      -1.4143      2.00000
     25      -1.4143      2.00000
     26      -1.1482      2.00000
     27      -0.9558      2.00000
     28      -0.9558      2.00000
     29       4.5294      0.00000
     30       6.6487      0.00000
     31       6.8874      0.00000
     32       6.8874      0.00000

 k-point    22 :       0.2000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
      4     -21.7823      2.00000
      5     -21.7784      2.00000
      6     -21.7784      2.00000
      7     -21.7775      2.00000
      8     -21.7775      2.00000
      9     -21.7769      2.00000
     10     -21.7766      2.00000
     11     -21.7724      2.00000
     12     -21.7711      2.00000
     13     -13.4197      2.00000
     14     -13.1584      2.00000
     15     -13.1584      2.00000
     16     -13.1297      2.00000
     17      -2.3554      2.00000
     18      -2.3554      2.00000
     19      -2.3188      2.00000
     20      -1.8164      2.00000
     21      -1.5280      2.00000
     22      -1.5280      2.00000
     23      -1.4369      2.00000
     24      -1.4369      2.00000
     25      -1.4115      2.00000
     26      -1.3985      2.00000
     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point    23 :       0.4000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    24 :      -0.4000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    25 :      -0.2000   -0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
      4     -21.7823      2.00000
      5     -21.7784      2.00000
      6     -21.7784      2.00000
      7     -21.7775      2.00000
      8     -21.7775      2.00000
      9     -21.7769      2.00000
     10     -21.7766      2.00000
     11     -21.7724      2.00000
     12     -21.7711      2.00000
     13     -13.4197      2.00000
     14     -13.1584      2.00000
     15     -13.1584      2.00000
     16     -13.1297      2.00000
     17      -2.3554      2.00000
     18      -2.3554      2.00000
     19      -2.3188      2.00000
     20      -1.8164      2.00000
     21      -1.5280      2.00000
     22      -1.5280      2.00000
     23      -1.4369      2.00000
     24      -1.4369      2.00000
     25      -1.4115      2.00000
     26      -1.3985      2.00000
     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point    26 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7877      2.00000
      2     -21.7877      2.00000
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     29       4.5294      0.00000
     30       6.6487      0.00000
     31       6.8874      0.00000
     32       6.8874      0.00000

 k-point    27 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
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     17      -2.3554      2.00000
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     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point    28 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
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     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    29 :      -0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
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     21      -1.8413      2.00000
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     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    30 :      -0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
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      3     -21.7867      2.00000
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     17      -2.3554      2.00000
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     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point    31 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
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     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point    32 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7882      2.00000
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     29       5.1668      0.00000
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 k-point    33 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
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     29       5.8961      0.00000
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 k-point    34 :      -0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
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     29       5.8961      0.00000
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 k-point    35 :      -0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7882      2.00000
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     29       5.1668      0.00000
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 k-point    36 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
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     29       5.7655      0.00000
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     31       7.6959      0.00000
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 k-point    37 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
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     29       5.8961      0.00000
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     31       7.5607      0.00000
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 k-point    38 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
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      3     -21.7914      2.00000
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     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    39 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
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     13     -13.2504      2.00000
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     25      -1.2205      2.00000
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     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    40 :      -0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
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     10     -21.7749      2.00000
     11     -21.7731      2.00000
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     13     -13.3090      2.00000
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     17      -2.3639      2.00000
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     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
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     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
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 k-point    41 :       0.0000   -0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
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     10     -21.7748      2.00000
     11     -21.7743      2.00000
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     13     -13.3331      2.00000
     14     -13.2330      2.00000
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     17      -2.2518      2.00000
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     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    42 :       0.2000   -0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
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     10     -21.7749      2.00000
     11     -21.7731      2.00000
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     13     -13.3090      2.00000
     14     -13.2190      2.00000
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     17      -2.3639      2.00000
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     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point    43 :       0.4000   -0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
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      3     -21.7914      2.00000
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     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
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     16     -13.1588      2.00000
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     22      -1.4471      2.00000
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     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    44 :      -0.4000   -0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
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      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    45 :      -0.2000   -0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
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      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
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     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point    46 :       0.0000   -0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
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      9     -21.7769      2.00000
     10     -21.7766      2.00000
     11     -21.7724      2.00000
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     13     -13.4197      2.00000
     14     -13.1584      2.00000
     15     -13.1584      2.00000
     16     -13.1297      2.00000
     17      -2.3554      2.00000
     18      -2.3554      2.00000
     19      -2.3188      2.00000
     20      -1.8164      2.00000
     21      -1.5280      2.00000
     22      -1.5280      2.00000
     23      -1.4369      2.00000
     24      -1.4369      2.00000
     25      -1.4115      2.00000
     26      -1.3985      2.00000
     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point    47 :       0.2000   -0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7882      2.00000
      2     -21.7882      2.00000
      3     -21.7882      2.00000
      4     -21.7798      2.00000
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      8     -21.7764      2.00000
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     10     -21.7764      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.3881      2.00000
     14     -13.1531      2.00000
     15     -13.1531      2.00000
     16     -13.1531      2.00000
     17      -2.3534      2.00000
     18      -2.3534      2.00000
     19      -2.3534      2.00000
     20      -1.6593      2.00000
     21      -1.6593      2.00000
     22      -1.6593      2.00000
     23      -1.6587      2.00000
     24      -1.3579      2.00000
     25      -1.3579      2.00000
     26      -1.3579      2.00000
     27      -0.9842      2.00000
     28      -0.9842      2.00000
     29       5.1668      0.00000
     30       7.1192      0.00000
     31       7.1192      0.00000
     32       7.1192      0.00000

 k-point    48 :       0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
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     10     -21.7749      2.00000
     11     -21.7731      2.00000
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     13     -13.3090      2.00000
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     15     -13.1445      2.00000
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     17      -2.3639      2.00000
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     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
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     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point    49 :      -0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
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     10     -21.7749      2.00000
     11     -21.7731      2.00000
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     13     -13.3090      2.00000
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     17      -2.3639      2.00000
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     19      -2.2949      2.00000
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     23      -1.3613      2.00000
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     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point    50 :      -0.2000   -0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7882      2.00000
      2     -21.7882      2.00000
      3     -21.7882      2.00000
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     10     -21.7764      2.00000
     11     -21.7717      2.00000
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     13     -13.3881      2.00000
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     17      -2.3534      2.00000
     18      -2.3534      2.00000
     19      -2.3534      2.00000
     20      -1.6593      2.00000
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     22      -1.6593      2.00000
     23      -1.6587      2.00000
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     25      -1.3579      2.00000
     26      -1.3579      2.00000
     27      -0.9842      2.00000
     28      -0.9842      2.00000
     29       5.1668      0.00000
     30       7.1192      0.00000
     31       7.1192      0.00000
     32       7.1192      0.00000

 k-point    51 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.7850      2.00000
      2     -21.7850      2.00000
      3     -21.7843      2.00000
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      6     -21.7797      2.00000
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      8     -21.7788      2.00000
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     10     -21.7757      2.00000
     11     -21.7735      2.00000
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     13     -13.3600      2.00000
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     15     -13.1232      2.00000
     16     -13.1232      2.00000
     17      -2.1732      2.00000
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     19      -2.1194      2.00000
     20      -1.8645      2.00000
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     22      -1.6630      2.00000
     23      -1.5971      2.00000
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     25      -1.2819      2.00000
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     27      -1.1072      2.00000
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     29       5.5126      0.00000
     30       6.4447      0.00000
     31       7.6269      0.00000
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 k-point    52 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
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      3     -21.7854      2.00000
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     11     -21.7743      2.00000
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     22      -1.8012      2.00000
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     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    53 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
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     10     -21.7738      2.00000
     11     -21.7738      2.00000
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     13     -13.2665      2.00000
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     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
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     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    54 :      -0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
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      8     -21.7763      2.00000
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     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    55 :      -0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
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     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
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     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    56 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    57 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5606      0.00000
     32       7.5607      0.00000

 k-point    58 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    59 :      -0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    60 :      -0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
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      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5606      0.00000
     32       7.5607      0.00000

 k-point    61 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
      7     -21.7789      2.00000
      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    62 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    63 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7950      2.00000
      2     -21.7950      2.00000
      3     -21.7950      2.00000
      4     -21.7940      2.00000
      5     -21.7741      2.00000
      6     -21.7741      2.00000
      7     -21.7741      2.00000
      8     -21.7734      2.00000
      9     -21.7734      2.00000
     10     -21.7734      2.00000
     11     -21.7728      2.00000
     12     -21.7728      2.00000
     13     -13.2134      2.00000
     14     -13.1783      2.00000
     15     -13.1783      2.00000
     16     -13.1783      2.00000
     17      -2.6597      2.00000
     18      -2.6597      2.00000
     19      -2.6597      2.00000
     20      -2.5936      2.00000
     21      -1.2602      2.00000
     22      -1.2602      2.00000
     23      -1.2602      2.00000
     24      -1.1758      2.00000
     25      -1.1758      2.00000
     26      -1.1758      2.00000
     27      -1.1206      2.00000
     28      -1.1206      2.00000
     29       6.2510      0.00000
     30       6.5719      0.00000
     31       6.5719      0.00000
     32       6.5719      0.00000

 k-point    64 :      -0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7950      2.00000
      2     -21.7950      2.00000
      3     -21.7950      2.00000
      4     -21.7940      2.00000
      5     -21.7741      2.00000
      6     -21.7741      2.00000
      7     -21.7741      2.00000
      8     -21.7734      2.00000
      9     -21.7734      2.00000
     10     -21.7734      2.00000
     11     -21.7728      2.00000
     12     -21.7728      2.00000
     13     -13.2134      2.00000
     14     -13.1783      2.00000
     15     -13.1783      2.00000
     16     -13.1783      2.00000
     17      -2.6597      2.00000
     18      -2.6597      2.00000
     19      -2.6597      2.00000
     20      -2.5936      2.00000
     21      -1.2602      2.00000
     22      -1.2602      2.00000
     23      -1.2602      2.00000
     24      -1.1758      2.00000
     25      -1.1758      2.00000
     26      -1.1758      2.00000
     27      -1.1206      2.00000
     28      -1.1206      2.00000
     29       6.2510      0.00000
     30       6.5719      0.00000
     31       6.5719      0.00000
     32       6.5719      0.00000

 k-point    65 :      -0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    66 :       0.0000   -0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
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      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
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     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    67 :       0.2000   -0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
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      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    68 :       0.4000   -0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7950      2.00000
      2     -21.7950      2.00000
      3     -21.7950      2.00000
      4     -21.7940      2.00000
      5     -21.7741      2.00000
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      7     -21.7741      2.00000
      8     -21.7734      2.00000
      9     -21.7734      2.00000
     10     -21.7734      2.00000
     11     -21.7728      2.00000
     12     -21.7728      2.00000
     13     -13.2134      2.00000
     14     -13.1783      2.00000
     15     -13.1783      2.00000
     16     -13.1783      2.00000
     17      -2.6597      2.00000
     18      -2.6597      2.00000
     19      -2.6597      2.00000
     20      -2.5936      2.00000
     21      -1.2602      2.00000
     22      -1.2602      2.00000
     23      -1.2602      2.00000
     24      -1.1758      2.00000
     25      -1.1758      2.00000
     26      -1.1758      2.00000
     27      -1.1206      2.00000
     28      -1.1206      2.00000
     29       6.2510      0.00000
     30       6.5719      0.00000
     31       6.5719      0.00000
     32       6.5719      0.00000

 k-point    69 :      -0.4000   -0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7950      2.00000
      2     -21.7950      2.00000
      3     -21.7950      2.00000
      4     -21.7940      2.00000
      5     -21.7741      2.00000
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      8     -21.7734      2.00000
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     10     -21.7734      2.00000
     11     -21.7728      2.00000
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     13     -13.2134      2.00000
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     17      -2.6597      2.00000
     18      -2.6597      2.00000
     19      -2.6597      2.00000
     20      -2.5936      2.00000
     21      -1.2602      2.00000
     22      -1.2602      2.00000
     23      -1.2602      2.00000
     24      -1.1758      2.00000
     25      -1.1758      2.00000
     26      -1.1758      2.00000
     27      -1.1206      2.00000
     28      -1.1206      2.00000
     29       6.2510      0.00000
     30       6.5719      0.00000
     31       6.5719      0.00000
     32       6.5719      0.00000

 k-point    70 :      -0.2000   -0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
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      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    71 :       0.0000   -0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    72 :       0.2000   -0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5606      0.00000
     32       7.5607      0.00000

 k-point    73 :       0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    74 :      -0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    75 :      -0.2000   -0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5606      0.00000
     32       7.5607      0.00000

 k-point    76 :       0.0000    0.0000   -0.4000
  band No.  band energies     occupation 
      1     -21.7850      2.00000
      2     -21.7850      2.00000
      3     -21.7843      2.00000
      4     -21.7818      2.00000
      5     -21.7818      2.00000
      6     -21.7797      2.00000
      7     -21.7797      2.00000
      8     -21.7788      2.00000
      9     -21.7757      2.00000
     10     -21.7757      2.00000
     11     -21.7735      2.00000
     12     -21.7735      2.00000
     13     -13.3600      2.00000
     14     -13.2502      2.00000
     15     -13.1232      2.00000
     16     -13.1232      2.00000
     17      -2.1732      2.00000
     18      -2.1732      2.00000
     19      -2.1194      2.00000
     20      -1.8645      2.00000
     21      -1.8645      2.00000
     22      -1.6630      2.00000
     23      -1.5971      2.00000
     24      -1.5971      2.00000
     25      -1.2819      2.00000
     26      -1.2819      2.00000
     27      -1.1072      2.00000
     28      -1.1072      2.00000
     29       5.5126      0.00000
     30       6.4447      0.00000
     31       7.6269      0.00000
     32       7.6272      0.00000

 k-point    77 :       0.2000    0.0000   -0.4000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    78 :       0.4000    0.0000   -0.4000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
      7     -21.7789      2.00000
      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    79 :      -0.4000    0.0000   -0.4000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
      7     -21.7789      2.00000
      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    80 :      -0.2000    0.0000   -0.4000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point    81 :       0.0000    0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7632      0.00000

 k-point    82 :       0.2000    0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5606      0.00000
     32       7.5607      0.00000

 k-point    83 :       0.4000    0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    84 :      -0.4000    0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    85 :      -0.2000    0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5606      0.00000
     32       7.5607      0.00000

 k-point    86 :       0.0000    0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
      7     -21.7789      2.00000
      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    87 :       0.2000    0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    88 :       0.4000    0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7950      2.00000
      2     -21.7950      2.00000
      3     -21.7950      2.00000
      4     -21.7940      2.00000
      5     -21.7741      2.00000
      6     -21.7741      2.00000
      7     -21.7741      2.00000
      8     -21.7734      2.00000
      9     -21.7734      2.00000
     10     -21.7734      2.00000
     11     -21.7728      2.00000
     12     -21.7728      2.00000
     13     -13.2134      2.00000
     14     -13.1783      2.00000
     15     -13.1783      2.00000
     16     -13.1783      2.00000
     17      -2.6597      2.00000
     18      -2.6597      2.00000
     19      -2.6597      2.00000
     20      -2.5936      2.00000
     21      -1.2602      2.00000
     22      -1.2602      2.00000
     23      -1.2602      2.00000
     24      -1.1758      2.00000
     25      -1.1758      2.00000
     26      -1.1758      2.00000
     27      -1.1206      2.00000
     28      -1.1206      2.00000
     29       6.2510      0.00000
     30       6.5719      0.00000
     31       6.5719      0.00000
     32       6.5719      0.00000

 k-point    89 :      -0.4000    0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7950      2.00000
      2     -21.7950      2.00000
      3     -21.7950      2.00000
      4     -21.7940      2.00000
      5     -21.7741      2.00000
      6     -21.7741      2.00000
      7     -21.7741      2.00000
      8     -21.7734      2.00000
      9     -21.7734      2.00000
     10     -21.7734      2.00000
     11     -21.7728      2.00000
     12     -21.7728      2.00000
     13     -13.2134      2.00000
     14     -13.1783      2.00000
     15     -13.1783      2.00000
     16     -13.1783      2.00000
     17      -2.6597      2.00000
     18      -2.6597      2.00000
     19      -2.6597      2.00000
     20      -2.5936      2.00000
     21      -1.2602      2.00000
     22      -1.2602      2.00000
     23      -1.2602      2.00000
     24      -1.1758      2.00000
     25      -1.1758      2.00000
     26      -1.1758      2.00000
     27      -1.1206      2.00000
     28      -1.1206      2.00000
     29       6.2510      0.00000
     30       6.5719      0.00000
     31       6.5719      0.00000
     32       6.5719      0.00000

 k-point    90 :      -0.2000    0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    91 :       0.0000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7883      2.00000
      2     -21.7883      2.00000
      3     -21.7883      2.00000
      4     -21.7862      2.00000
      5     -21.7818      2.00000
      6     -21.7789      2.00000
      7     -21.7789      2.00000
      8     -21.7763      2.00000
      9     -21.7742      2.00000
     10     -21.7738      2.00000
     11     -21.7738      2.00000
     12     -21.7720      2.00000
     13     -13.2665      2.00000
     14     -13.1929      2.00000
     15     -13.1929      2.00000
     16     -13.1535      2.00000
     17      -2.2804      2.00000
     18      -2.2804      2.00000
     19      -2.2619      2.00000
     20      -2.1245      2.00000
     21      -1.9001      2.00000
     22      -1.6279      2.00000
     23      -1.6279      2.00000
     24      -1.3957      2.00000
     25      -1.2375      2.00000
     26      -1.2079      2.00000
     27      -1.2079      2.00000
     28      -1.0590      2.00000
     29       6.4245      0.00000
     30       7.2769      0.00000
     31       7.2769      0.00000
     32       7.6736      0.00000

 k-point    92 :       0.2000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    93 :       0.4000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7950      2.00000
      2     -21.7950      2.00000
      3     -21.7950      2.00000
      4     -21.7940      2.00000
      5     -21.7741      2.00000
      6     -21.7741      2.00000
      7     -21.7741      2.00000
      8     -21.7734      2.00000
      9     -21.7734      2.00000
     10     -21.7734      2.00000
     11     -21.7728      2.00000
     12     -21.7728      2.00000
     13     -13.2134      2.00000
     14     -13.1783      2.00000
     15     -13.1783      2.00000
     16     -13.1783      2.00000
     17      -2.6597      2.00000
     18      -2.6597      2.00000
     19      -2.6597      2.00000
     20      -2.5936      2.00000
     21      -1.2602      2.00000
     22      -1.2602      2.00000
     23      -1.2602      2.00000
     24      -1.1758      2.00000
     25      -1.1758      2.00000
     26      -1.1758      2.00000
     27      -1.1206      2.00000
     28      -1.1206      2.00000
     29       6.2510      0.00000
     30       6.5719      0.00000
     31       6.5719      0.00000
     32       6.5719      0.00000

 k-point    94 :      -0.4000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7950      2.00000
      2     -21.7950      2.00000
      3     -21.7950      2.00000
      4     -21.7940      2.00000
      5     -21.7741      2.00000
      6     -21.7741      2.00000
      7     -21.7741      2.00000
      8     -21.7734      2.00000
      9     -21.7734      2.00000
     10     -21.7734      2.00000
     11     -21.7728      2.00000
     12     -21.7728      2.00000
     13     -13.2134      2.00000
     14     -13.1783      2.00000
     15     -13.1783      2.00000
     16     -13.1783      2.00000
     17      -2.6597      2.00000
     18      -2.6597      2.00000
     19      -2.6597      2.00000
     20      -2.5936      2.00000
     21      -1.2602      2.00000
     22      -1.2602      2.00000
     23      -1.2602      2.00000
     24      -1.1758      2.00000
     25      -1.1758      2.00000
     26      -1.1758      2.00000
     27      -1.1206      2.00000
     28      -1.1206      2.00000
     29       6.2510      0.00000
     30       6.5719      0.00000
     31       6.5719      0.00000
     32       6.5719      0.00000

 k-point    95 :      -0.2000   -0.4000   -0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    96 :       0.0000   -0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7633      0.00000

 k-point    97 :       0.2000   -0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5606      0.00000
     32       7.5607      0.00000

 k-point    98 :       0.4000   -0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point    99 :      -0.4000   -0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point   100 :      -0.2000   -0.2000   -0.4000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5606      0.00000
     32       7.5607      0.00000

 k-point   101 :       0.0000    0.0000   -0.2000
  band No.  band energies     occupation 
      1     -21.7877      2.00000
      2     -21.7877      2.00000
      3     -21.7876      2.00000
      4     -21.7792      2.00000
      5     -21.7792      2.00000
      6     -21.7788      2.00000
      7     -21.7788      2.00000
      8     -21.7775      2.00000
      9     -21.7775      2.00000
     10     -21.7734      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.4540      2.00000
     14     -13.1670      2.00000
     15     -13.1315      2.00000
     16     -13.1315      2.00000
     17      -2.3974      2.00000
     18      -2.3974      2.00000
     19      -2.3923      2.00000
     20      -1.5813      2.00000
     21      -1.5813      2.00000
     22      -1.5152      2.00000
     23      -1.5152      2.00000
     24      -1.4143      2.00000
     25      -1.4143      2.00000
     26      -1.1482      2.00000
     27      -0.9558      2.00000
     28      -0.9558      2.00000
     29       4.5294      0.00000
     30       6.6487      0.00000
     31       6.8874      0.00000
     32       6.8874      0.00000

 k-point   102 :       0.2000    0.0000   -0.2000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
      4     -21.7823      2.00000
      5     -21.7784      2.00000
      6     -21.7784      2.00000
      7     -21.7775      2.00000
      8     -21.7775      2.00000
      9     -21.7769      2.00000
     10     -21.7766      2.00000
     11     -21.7724      2.00000
     12     -21.7711      2.00000
     13     -13.4197      2.00000
     14     -13.1584      2.00000
     15     -13.1584      2.00000
     16     -13.1297      2.00000
     17      -2.3554      2.00000
     18      -2.3554      2.00000
     19      -2.3188      2.00000
     20      -1.8164      2.00000
     21      -1.5280      2.00000
     22      -1.5280      2.00000
     23      -1.4369      2.00000
     24      -1.4369      2.00000
     25      -1.4115      2.00000
     26      -1.3985      2.00000
     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point   103 :       0.4000    0.0000   -0.2000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point   104 :      -0.4000    0.0000   -0.2000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point   105 :      -0.2000    0.0000   -0.2000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
      4     -21.7823      2.00000
      5     -21.7784      2.00000
      6     -21.7784      2.00000
      7     -21.7775      2.00000
      8     -21.7775      2.00000
      9     -21.7769      2.00000
     10     -21.7766      2.00000
     11     -21.7724      2.00000
     12     -21.7711      2.00000
     13     -13.4197      2.00000
     14     -13.1584      2.00000
     15     -13.1584      2.00000
     16     -13.1297      2.00000
     17      -2.3554      2.00000
     18      -2.3554      2.00000
     19      -2.3188      2.00000
     20      -1.8164      2.00000
     21      -1.5280      2.00000
     22      -1.5280      2.00000
     23      -1.4369      2.00000
     24      -1.4369      2.00000
     25      -1.4115      2.00000
     26      -1.3985      2.00000
     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point   106 :       0.0000    0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
      4     -21.7823      2.00000
      5     -21.7784      2.00000
      6     -21.7784      2.00000
      7     -21.7775      2.00000
      8     -21.7775      2.00000
      9     -21.7769      2.00000
     10     -21.7766      2.00000
     11     -21.7724      2.00000
     12     -21.7711      2.00000
     13     -13.4197      2.00000
     14     -13.1584      2.00000
     15     -13.1584      2.00000
     16     -13.1297      2.00000
     17      -2.3554      2.00000
     18      -2.3554      2.00000
     19      -2.3188      2.00000
     20      -1.8164      2.00000
     21      -1.5280      2.00000
     22      -1.5280      2.00000
     23      -1.4369      2.00000
     24      -1.4369      2.00000
     25      -1.4115      2.00000
     26      -1.3985      2.00000
     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point   107 :       0.2000    0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7882      2.00000
      2     -21.7882      2.00000
      3     -21.7882      2.00000
      4     -21.7798      2.00000
      5     -21.7795      2.00000
      6     -21.7795      2.00000
      7     -21.7795      2.00000
      8     -21.7764      2.00000
      9     -21.7764      2.00000
     10     -21.7764      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.3881      2.00000
     14     -13.1531      2.00000
     15     -13.1531      2.00000
     16     -13.1531      2.00000
     17      -2.3534      2.00000
     18      -2.3534      2.00000
     19      -2.3534      2.00000
     20      -1.6593      2.00000
     21      -1.6593      2.00000
     22      -1.6593      2.00000
     23      -1.6587      2.00000
     24      -1.3579      2.00000
     25      -1.3579      2.00000
     26      -1.3579      2.00000
     27      -0.9842      2.00000
     28      -0.9842      2.00000
     29       5.1668      0.00000
     30       7.1192      0.00000
     31       7.1192      0.00000
     32       7.1192      0.00000

 k-point   108 :       0.4000    0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point   109 :      -0.4000    0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point   110 :      -0.2000    0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7882      2.00000
      2     -21.7882      2.00000
      3     -21.7882      2.00000
      4     -21.7798      2.00000
      5     -21.7795      2.00000
      6     -21.7795      2.00000
      7     -21.7795      2.00000
      8     -21.7764      2.00000
      9     -21.7764      2.00000
     10     -21.7764      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.3881      2.00000
     14     -13.1531      2.00000
     15     -13.1531      2.00000
     16     -13.1531      2.00000
     17      -2.3534      2.00000
     18      -2.3534      2.00000
     19      -2.3534      2.00000
     20      -1.6593      2.00000
     21      -1.6593      2.00000
     22      -1.6593      2.00000
     23      -1.6587      2.00000
     24      -1.3579      2.00000
     25      -1.3579      2.00000
     26      -1.3579      2.00000
     27      -0.9842      2.00000
     28      -0.9842      2.00000
     29       5.1668      0.00000
     30       7.1192      0.00000
     31       7.1192      0.00000
     32       7.1192      0.00000

 k-point   111 :       0.0000    0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7631      0.00000

 k-point   112 :       0.2000    0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point   113 :       0.4000    0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point   114 :      -0.4000    0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point   115 :      -0.2000    0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point   116 :       0.0000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7871      2.00000
      2     -21.7859      2.00000
      3     -21.7854      2.00000
      4     -21.7841      2.00000
      5     -21.7818      2.00000
      6     -21.7810      2.00000
      7     -21.7771      2.00000
      8     -21.7766      2.00000
      9     -21.7766      2.00000
     10     -21.7748      2.00000
     11     -21.7743      2.00000
     12     -21.7723      2.00000
     13     -13.3331      2.00000
     14     -13.2330      2.00000
     15     -13.1411      2.00000
     16     -13.1301      2.00000
     17      -2.2518      2.00000
     18      -2.1833      2.00000
     19      -2.1006      2.00000
     20      -2.0744      2.00000
     21      -1.8413      2.00000
     22      -1.8012      2.00000
     23      -1.4462      2.00000
     24      -1.4015      2.00000
     25      -1.3827      2.00000
     26      -1.2515      2.00000
     27      -1.1905      2.00000
     28      -1.0520      2.00000
     29       5.7655      0.00000
     30       6.7019      0.00000
     31       7.6959      0.00000
     32       7.7634      0.00000

 k-point   117 :       0.2000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point   118 :       0.4000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point   119 :      -0.4000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7919      2.00000
      2     -21.7914      2.00000
      3     -21.7914      2.00000
      4     -21.7895      2.00000
      5     -21.7781      2.00000
      6     -21.7764      2.00000
      7     -21.7764      2.00000
      8     -21.7743      2.00000
      9     -21.7740      2.00000
     10     -21.7737      2.00000
     11     -21.7737      2.00000
     12     -21.7722      2.00000
     13     -13.2504      2.00000
     14     -13.1874      2.00000
     15     -13.1874      2.00000
     16     -13.1588      2.00000
     17      -2.4913      2.00000
     18      -2.4604      2.00000
     19      -2.4604      2.00000
     20      -2.3311      2.00000
     21      -1.6039      2.00000
     22      -1.4471      2.00000
     23      -1.4471      2.00000
     24      -1.2375      2.00000
     25      -1.2205      2.00000
     26      -1.2009      2.00000
     27      -1.2009      2.00000
     28      -1.0760      2.00000
     29       6.3006      0.00000
     30       6.9344      0.00000
     31       6.9344      0.00000
     32       7.2068      0.00000

 k-point   120 :      -0.2000   -0.4000   -0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point   121 :       0.0000   -0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7876      2.00000
      2     -21.7876      2.00000
      3     -21.7867      2.00000
      4     -21.7823      2.00000
      5     -21.7784      2.00000
      6     -21.7784      2.00000
      7     -21.7775      2.00000
      8     -21.7775      2.00000
      9     -21.7769      2.00000
     10     -21.7766      2.00000
     11     -21.7724      2.00000
     12     -21.7711      2.00000
     13     -13.4197      2.00000
     14     -13.1584      2.00000
     15     -13.1584      2.00000
     16     -13.1297      2.00000
     17      -2.3554      2.00000
     18      -2.3554      2.00000
     19      -2.3188      2.00000
     20      -1.8164      2.00000
     21      -1.5280      2.00000
     22      -1.5280      2.00000
     23      -1.4369      2.00000
     24      -1.4369      2.00000
     25      -1.4115      2.00000
     26      -1.3985      2.00000
     27      -1.0230      2.00000
     28      -0.9362      2.00000
     29       4.8872      0.00000
     30       6.9782      0.00000
     31       6.9782      0.00000
     32       7.0744      0.00000

 k-point   122 :       0.2000   -0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7882      2.00000
      2     -21.7882      2.00000
      3     -21.7882      2.00000
      4     -21.7798      2.00000
      5     -21.7795      2.00000
      6     -21.7795      2.00000
      7     -21.7795      2.00000
      8     -21.7764      2.00000
      9     -21.7764      2.00000
     10     -21.7764      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.3881      2.00000
     14     -13.1531      2.00000
     15     -13.1531      2.00000
     16     -13.1531      2.00000
     17      -2.3534      2.00000
     18      -2.3534      2.00000
     19      -2.3534      2.00000
     20      -1.6593      2.00000
     21      -1.6593      2.00000
     22      -1.6593      2.00000
     23      -1.6587      2.00000
     24      -1.3579      2.00000
     25      -1.3579      2.00000
     26      -1.3579      2.00000
     27      -0.9842      2.00000
     28      -0.9842      2.00000
     29       5.1668      0.00000
     30       7.1192      0.00000
     31       7.1192      0.00000
     32       7.1192      0.00000

 k-point   123 :       0.4000   -0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point   124 :      -0.4000   -0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7894      2.00000
      2     -21.7894      2.00000
      3     -21.7882      2.00000
      4     -21.7850      2.00000
      5     -21.7798      2.00000
      6     -21.7798      2.00000
      7     -21.7758      2.00000
      8     -21.7758      2.00000
      9     -21.7755      2.00000
     10     -21.7749      2.00000
     11     -21.7731      2.00000
     12     -21.7726      2.00000
     13     -13.3090      2.00000
     14     -13.2190      2.00000
     15     -13.1445      2.00000
     16     -13.1445      2.00000
     17      -2.3639      2.00000
     18      -2.3639      2.00000
     19      -2.2949      2.00000
     20      -2.0407      2.00000
     21      -1.7427      2.00000
     22      -1.7427      2.00000
     23      -1.3613      2.00000
     24      -1.3460      2.00000
     25      -1.3460      2.00000
     26      -1.2483      2.00000
     27      -1.1058      2.00000
     28      -1.0960      2.00000
     29       5.8961      0.00000
     30       6.7527      0.00000
     31       7.5607      0.00000
     32       7.5607      0.00000

 k-point   125 :      -0.2000   -0.2000   -0.2000
  band No.  band energies     occupation 
      1     -21.7882      2.00000
      2     -21.7882      2.00000
      3     -21.7882      2.00000
      4     -21.7798      2.00000
      5     -21.7795      2.00000
      6     -21.7795      2.00000
      7     -21.7795      2.00000
      8     -21.7764      2.00000
      9     -21.7764      2.00000
     10     -21.7764      2.00000
     11     -21.7717      2.00000
     12     -21.7717      2.00000
     13     -13.3881      2.00000
     14     -13.1531      2.00000
     15     -13.1531      2.00000
     16     -13.1531      2.00000
     17      -2.3534      2.00000
     18      -2.3534      2.00000
     19      -2.3534      2.00000
     20      -1.6593      2.00000
     21      -1.6593      2.00000
     22      -1.6593      2.00000
     23      -1.6587      2.00000
     24      -1.3579      2.00000
     25      -1.3579      2.00000
     26      -1.3579      2.00000
     27      -0.9842      2.00000
     28      -0.9842      2.00000
     29       5.1668      0.00000
     30       7.1192      0.00000
     31       7.1192      0.00000
     32       7.1192      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
-25.743   0.000  -0.000   2.753  -0.000   0.000   0.000   0.000
  0.000 -25.743   0.000  -0.000   2.753  -0.000   0.000   0.000
 -0.000   0.000 -25.743   0.000  -0.000   2.753  -0.000  -0.000
  2.753  -0.000   0.000   6.502  -0.000   0.000  -0.000  -0.000
 -0.000   2.753  -0.000  -0.000   6.502   0.000   0.000   0.000
  0.000  -0.000   2.753   0.000   0.000   6.502   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   1.431   7.017
  0.000   0.000  -0.000  -0.000   0.000   0.000   7.017  34.143
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.000   0.000  -0.003  -0.000   0.000   0.000   0.000
 -0.000   2.001  -0.000  -0.000  -0.003  -0.000  -0.000   0.000
  0.000  -0.000   2.001   0.000  -0.000  -0.003   0.000  -0.000
 -0.003  -0.000   0.000   0.015  -0.000   0.000   0.000  -0.000
 -0.000  -0.003  -0.000  -0.000   0.015   0.000   0.000  -0.000
  0.000  -0.000  -0.003   0.000   0.000   0.015  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.363  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000


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


    CHARGE:  cpu time    0.2602: real time    0.2602
    FORLOC:  cpu time    0.0024: real time    0.0024
    FORNL :  cpu time    0.6239: real time    0.6239
    STRESS:  cpu time    1.2870: real time    1.2871
    FORCOR:  cpu time    0.0261: real time    0.0261
    FORHAR:  cpu time    0.0062: real time    0.0062
    MIXING:  cpu time    0.0011: real time    0.0011
    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    89.43111    89.43111    89.43111
  Ewald    -937.47850  -937.47850  -937.47850     0.00000     0.00000     0.00000
  Hartree   388.26592   388.26592   388.26592     0.00000    -0.00000     0.00000
  E(xc)    -257.35506  -257.35506  -257.35506     0.00000    -0.00000    -0.00000
  Local    -274.94023  -274.94023  -274.94023    -0.00000     0.00000    -0.00000
  n-local   238.17659   238.17659   238.17659     0.00000    -0.00000     0.00000
  augment    90.12166    90.12166    90.12164    -0.00000    -0.00000    -0.00000
  Kinetic   663.72928   663.72928   663.72928    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04924    -0.04924    -0.04926    -0.00000    -0.00000    -0.00000
  in kB      -0.42720    -0.42720    -0.42736    -0.00000    -0.00004    -0.00004
  external pressure =       -0.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      184.67
      direct lattice vectors                 reciprocal lattice vectors
     5.694625083  0.000000000  0.000000000     0.175604186  0.000000000  0.000000000
     0.000000000  5.694625083  0.000000000     0.000000000  0.175604186  0.000000000
     0.000000000  0.000000000  5.694625083     0.000000000  0.000000000  0.175604186

  length of vectors
     5.694625083  5.694625083  5.694625083     0.175604186  0.175604186  0.175604186


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.117E-05 0.577E-06 0.188E-06   0.615E-14 -.112E-15 -.139E-14   -.118E-06 0.108E-06 0.103E-07   0.110E-05 -.584E-06 -.154E-06
   0.451E-06 -.838E-06 -.206E-06   -.955E-15 0.338E-14 -.143E-14   -.719E-07 -.161E-06 -.947E-07   -.340E-06 0.844E-06 0.255E-06
   -.443E-06 -.228E-06 -.354E-06   0.371E-14 0.288E-14 -.161E-14   0.130E-06 0.265E-07 -.347E-07   0.289E-06 0.160E-06 0.320E-06
   0.376E-06 -.993E-08 0.687E-06   -.339E-14 -.100E-14 -.164E-14   0.108E-06 0.178E-07 0.142E-06   -.389E-06 -.211E-07 -.714E-06
   0.538E-06 -.210E-05 0.255E-05   0.348E-14 0.806E-15 0.131E-14   -.453E-06 0.883E-06 -.119E-05   0.273E-07 0.714E-06 -.712E-06
   0.674E-05 0.586E-05 -.500E-05   -.363E-14 -.307E-14 0.128E-14   -.279E-05 -.249E-05 0.214E-05   -.222E-05 -.191E-05 0.159E-05
   -.112E-05 0.112E-05 -.160E-05   0.104E-14 -.357E-14 0.109E-14   0.345E-06 -.418E-06 0.677E-06   0.498E-06 -.425E-06 0.487E-06
   0.291E-06 0.175E-05 0.149E-05   -.606E-14 -.839E-16 0.106E-14   0.573E-07 -.803E-06 -.677E-06   -.238E-06 -.464E-06 -.471E-06
 -----------------------------------------------------------------------------------------------
   0.566E-05 0.613E-05 -.224E-05   0.345E-15 -.783E-15 -.133E-14   -.279E-05 -.284E-05 0.973E-06   -.127E-05 -.169E-05 0.597E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84731      0.00000      2.84731        -0.000000     -0.000000      0.000000
      0.00000      2.84731      2.84731        -0.000000     -0.000000      0.000000
      2.84731      2.84731      0.00000        -0.000000     -0.000000      0.000000
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      2.84731      2.84731      2.84731        -0.000000     -0.000001      0.000001
      0.00000      0.00000      2.84731         0.000002      0.000001     -0.000001
      2.84731      0.00000      0.00000        -0.000000      0.000000     -0.000000
      0.00000      2.84731      0.00000        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.11090125 eV

  energy  without entropy=      -27.11090125  energy(sigma->0) =      -27.11090125
 


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


    POTLOK:  cpu time    0.0496: real time    0.0496


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


 writing wavefunctions
     LOOP+:  cpu time   87.5508: real time   88.0840
    4ORBIT:  cpu time    0.0000: real time    0.0000
 BZINTS: Fermi energy: -0.892304; 56.000000 electrons
         Band energy:-668.270637;  BLOECHL correction:  0.000000

 total amount of memory used by VASP MPI-rank0    46548. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6580. kBytes
   fftplans  :       2221. kBytes
   grid      :       1088. kBytes
   one-center:          3. kBytes
   wavefun   :       6656. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       92.855
                            User time (sec):       91.956
                          System time (sec):        0.898
                         Elapsed time (sec):       93.923
  
                   Maximum memory used (kb):      109548.
                   Average memory used (kb):           0.
  
                          Minor page faults:       124825
                          Major page faults:           32
                 Voluntary context switches:         3008
