 vasp.5.4.1 05Feb16 (build Oct 07 2016 13:48:46) complex                        
  
 executed on           IFC91_ompi date 2016.10.07  19:21:55
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001                  

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

 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.950    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   RDEPT  =    1.837    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1785.8828   2.0000                                         
     2  0  0.50      -139.4969   2.0000                                         
     2  1  1.50       -95.5546   6.0000                                         
     3  0  0.50       -10.8127   2.0000                                         
     3  1  0.50        -4.0811   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -10.8127223     23  1.900                                             
     0     -7.6451159     23  1.900                                             
     1     -4.0811372     23  1.900                                             
     1      2.4879257     23  1.900                                             
     2     -4.0817478      7  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0056 (will be added to EATOM!!)
 
 
 POSCAR: tetrahedral silicon                     
  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  0.000  0.000  0.000-   2 2.37   6 2.37   7 2.37   8 2.37
   2  0.250  0.250  0.250-   1 2.37   3 2.37   4 2.37   5 2.37
   3  0.500  0.500  0.000-   2 2.37   6 2.37   7 2.37   8 2.37
   4  0.000  0.500  0.500-   2 2.37   6 2.37   7 2.37   8 2.37
   5  0.500  0.000  0.500-   2 2.37   6 2.37   7 2.37   8 2.37
   6  0.750  0.250  0.750-   1 2.37   3 2.37   4 2.37   5 2.37
   7  0.750  0.750  0.250-   1 2.37   3 2.37   4 2.37   5 2.37
   8  0.250  0.750  0.750-   1 2.37   3 2.37   4 2.37   5 2.37
 

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

 
 
 KPOINTS: K-Points                                

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     63 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      2.000000
  0.400000  0.000000  0.200000      2.000000
 -0.400000  0.000000  0.200000      2.000000
 -0.200000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      2.000000
  0.200000  0.200000  0.200000      2.000000
  0.400000  0.200000  0.200000      2.000000
 -0.400000  0.200000  0.200000      2.000000
 -0.200000  0.200000  0.200000      2.000000
  0.000000  0.400000  0.200000      2.000000
  0.200000  0.400000  0.200000      2.000000
  0.400000  0.400000  0.200000      2.000000
 -0.400000  0.400000  0.200000      2.000000
 -0.200000  0.400000  0.200000      2.000000
  0.000000 -0.400000  0.200000      2.000000
  0.200000 -0.400000  0.200000      2.000000
  0.400000 -0.400000  0.200000      2.000000
 -0.400000 -0.400000  0.200000      2.000000
 -0.200000 -0.400000  0.200000      2.000000
  0.000000 -0.200000  0.200000      2.000000
  0.200000 -0.200000  0.200000      2.000000
  0.400000 -0.200000  0.200000      2.000000
 -0.400000 -0.200000  0.200000      2.000000
 -0.200000 -0.200000  0.200000      2.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      2.000000
  0.400000  0.000000  0.400000      2.000000
 -0.400000  0.000000  0.400000      2.000000
 -0.200000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      2.000000
  0.200000  0.200000  0.400000      2.000000
  0.400000  0.200000  0.400000      2.000000
 -0.400000  0.200000  0.400000      2.000000
 -0.200000  0.200000  0.400000      2.000000
  0.000000  0.400000  0.400000      2.000000
  0.200000  0.400000  0.400000      2.000000
  0.400000  0.400000  0.400000      2.000000
 -0.400000  0.400000  0.400000      2.000000
 -0.200000  0.400000  0.400000      2.000000
  0.000000 -0.400000  0.400000      2.000000
  0.200000 -0.400000  0.400000      2.000000
  0.400000 -0.400000  0.400000      2.000000
 -0.400000 -0.400000  0.400000      2.000000
 -0.200000 -0.400000  0.400000      2.000000
  0.000000 -0.200000  0.400000      2.000000
  0.200000 -0.200000  0.400000      2.000000
  0.400000 -0.200000  0.400000      2.000000
 -0.400000 -0.200000  0.400000      2.000000
 -0.200000 -0.200000  0.400000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      2.000000
  0.400000  0.000000  0.200000      2.000000
 -0.400000  0.000000  0.200000      2.000000
 -0.200000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      2.000000
  0.200000  0.200000  0.200000      2.000000
  0.400000  0.200000  0.200000      2.000000
 -0.400000  0.200000  0.200000      2.000000
 -0.200000  0.200000  0.200000      2.000000
  0.000000  0.400000  0.200000      2.000000
  0.200000  0.400000  0.200000      2.000000
  0.400000  0.400000  0.200000      2.000000
 -0.400000  0.400000  0.200000      2.000000
 -0.200000  0.400000  0.200000      2.000000
  0.000000 -0.400000  0.200000      2.000000
  0.200000 -0.400000  0.200000      2.000000
  0.400000 -0.400000  0.200000      2.000000
 -0.400000 -0.400000  0.200000      2.000000
 -0.200000 -0.400000  0.200000      2.000000
  0.000000 -0.200000  0.200000      2.000000
  0.200000 -0.200000  0.200000      2.000000
  0.400000 -0.200000  0.200000      2.000000
 -0.400000 -0.200000  0.200000      2.000000
 -0.200000 -0.200000  0.200000      2.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      2.000000
  0.400000  0.000000  0.400000      2.000000
 -0.400000  0.000000  0.400000      2.000000
 -0.200000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      2.000000
  0.200000  0.200000  0.400000      2.000000
  0.400000  0.200000  0.400000      2.000000
 -0.400000  0.200000  0.400000      2.000000
 -0.200000  0.200000  0.400000      2.000000
  0.000000  0.400000  0.400000      2.000000
  0.200000  0.400000  0.400000      2.000000
  0.400000  0.400000  0.400000      2.000000
 -0.400000  0.400000  0.400000      2.000000
 -0.200000  0.400000  0.400000      2.000000
  0.000000 -0.400000  0.400000      2.000000
  0.200000 -0.400000  0.400000      2.000000
  0.400000 -0.400000  0.400000      2.000000
 -0.400000 -0.400000  0.400000      2.000000
 -0.200000 -0.400000  0.400000      2.000000
  0.000000 -0.200000  0.400000      2.000000
  0.200000 -0.200000  0.400000      2.000000
  0.400000 -0.200000  0.400000      2.000000
 -0.400000 -0.200000  0.400000      2.000000
 -0.200000 -0.200000  0.400000      2.000000
 
 TETIRR: Found    372 inequivalent tetrahedra from      750


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




 Dimension of arrays:
   k-points           NKPTS =     63   k-points in BZ     NKDIM =     63   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 =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3015
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               8
 NGX,Y,Z   is equivalent  to a cutoff of   7.29,  7.29,  7.29 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  14.57, 14.57, 14.57 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    21 NGY =   21 NGZ =   21
 SYSTEM =  Si_bulk                                 
 POSCAR =  tetrahedral silicon                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      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  =  245.3 eV  18.03 Ry    4.25 a.u.   6.99  6.99  6.99*2*pi/ulx,y,z
   ENINI  =  245.3     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.1E-01   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   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.685E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    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  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.51       138.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.949308  1.793933 12.261388  0.901187
  Thomas-Fermi vector in A             =   2.077579
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

 Exchange correlation treatment:
   GGA     =    --    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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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           16
 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  :      245.34
  volume of cell :      164.12
      direct lattice vectors                 reciprocal lattice vectors
     5.475000000  0.000000000  0.000000000     0.182648402  0.000000000  0.000000000
     0.000000000  5.475000000  0.000000000     0.000000000  0.182648402  0.000000000
     0.000000000  0.000000000  5.475000000     0.000000000  0.000000000  0.182648402

  length of vectors
     5.475000000  5.475000000  5.475000000     0.182648402  0.182648402  0.182648402


 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.016
   0.40000000  0.00000000  0.00000000       0.016
   0.00000000  0.20000000  0.00000000       0.016
   0.20000000  0.20000000  0.00000000       0.016
   0.40000000  0.20000000  0.00000000       0.016
  -0.40000000  0.20000000  0.00000000       0.016
  -0.20000000  0.20000000  0.00000000       0.016
   0.00000000  0.40000000  0.00000000       0.016
   0.20000000  0.40000000  0.00000000       0.016
   0.40000000  0.40000000  0.00000000       0.016
  -0.40000000  0.40000000  0.00000000       0.016
  -0.20000000  0.40000000  0.00000000       0.016
   0.00000000  0.00000000  0.20000000       0.016
   0.20000000  0.00000000  0.20000000       0.016
   0.40000000  0.00000000  0.20000000       0.016
  -0.40000000  0.00000000  0.20000000       0.016
  -0.20000000  0.00000000  0.20000000       0.016
   0.00000000  0.20000000  0.20000000       0.016
   0.20000000  0.20000000  0.20000000       0.016
   0.40000000  0.20000000  0.20000000       0.016
  -0.40000000  0.20000000  0.20000000       0.016
  -0.20000000  0.20000000  0.20000000       0.016
   0.00000000  0.40000000  0.20000000       0.016
   0.20000000  0.40000000  0.20000000       0.016
   0.40000000  0.40000000  0.20000000       0.016
  -0.40000000  0.40000000  0.20000000       0.016
  -0.20000000  0.40000000  0.20000000       0.016
   0.00000000 -0.40000000  0.20000000       0.016
   0.20000000 -0.40000000  0.20000000       0.016
   0.40000000 -0.40000000  0.20000000       0.016
  -0.40000000 -0.40000000  0.20000000       0.016
  -0.20000000 -0.40000000  0.20000000       0.016
   0.00000000 -0.20000000  0.20000000       0.016
   0.20000000 -0.20000000  0.20000000       0.016
   0.40000000 -0.20000000  0.20000000       0.016
  -0.40000000 -0.20000000  0.20000000       0.016
  -0.20000000 -0.20000000  0.20000000       0.016
   0.00000000  0.00000000  0.40000000       0.016
   0.20000000  0.00000000  0.40000000       0.016
   0.40000000  0.00000000  0.40000000       0.016
  -0.40000000  0.00000000  0.40000000       0.016
  -0.20000000  0.00000000  0.40000000       0.016
   0.00000000  0.20000000  0.40000000       0.016
   0.20000000  0.20000000  0.40000000       0.016
   0.40000000  0.20000000  0.40000000       0.016
  -0.40000000  0.20000000  0.40000000       0.016
  -0.20000000  0.20000000  0.40000000       0.016
   0.00000000  0.40000000  0.40000000       0.016
   0.20000000  0.40000000  0.40000000       0.016
   0.40000000  0.40000000  0.40000000       0.016
  -0.40000000  0.40000000  0.40000000       0.016
  -0.20000000  0.40000000  0.40000000       0.016
   0.00000000 -0.40000000  0.40000000       0.016
   0.20000000 -0.40000000  0.40000000       0.016
   0.40000000 -0.40000000  0.40000000       0.016
  -0.40000000 -0.40000000  0.40000000       0.016
  -0.20000000 -0.40000000  0.40000000       0.016
   0.00000000 -0.20000000  0.40000000       0.016
   0.20000000 -0.20000000  0.40000000       0.016
   0.40000000 -0.20000000  0.40000000       0.016
  -0.40000000 -0.20000000  0.40000000       0.016
  -0.20000000 -0.20000000  0.40000000       0.016
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.016
   0.40000000  0.00000000  0.00000000       0.016
   0.00000000  0.20000000  0.00000000       0.016
   0.20000000  0.20000000  0.00000000       0.016
   0.40000000  0.20000000  0.00000000       0.016
  -0.40000000  0.20000000  0.00000000       0.016
  -0.20000000  0.20000000  0.00000000       0.016
   0.00000000  0.40000000  0.00000000       0.016
   0.20000000  0.40000000  0.00000000       0.016
   0.40000000  0.40000000  0.00000000       0.016
  -0.40000000  0.40000000  0.00000000       0.016
  -0.20000000  0.40000000  0.00000000       0.016
   0.00000000  0.00000000  0.20000000       0.016
   0.20000000  0.00000000  0.20000000       0.016
   0.40000000  0.00000000  0.20000000       0.016
  -0.40000000  0.00000000  0.20000000       0.016
  -0.20000000  0.00000000  0.20000000       0.016
   0.00000000  0.20000000  0.20000000       0.016
   0.20000000  0.20000000  0.20000000       0.016
   0.40000000  0.20000000  0.20000000       0.016
  -0.40000000  0.20000000  0.20000000       0.016
  -0.20000000  0.20000000  0.20000000       0.016
   0.00000000  0.40000000  0.20000000       0.016
   0.20000000  0.40000000  0.20000000       0.016
   0.40000000  0.40000000  0.20000000       0.016
  -0.40000000  0.40000000  0.20000000       0.016
  -0.20000000  0.40000000  0.20000000       0.016
   0.00000000 -0.40000000  0.20000000       0.016
   0.20000000 -0.40000000  0.20000000       0.016
   0.40000000 -0.40000000  0.20000000       0.016
  -0.40000000 -0.40000000  0.20000000       0.016
  -0.20000000 -0.40000000  0.20000000       0.016
   0.00000000 -0.20000000  0.20000000       0.016
   0.20000000 -0.20000000  0.20000000       0.016
   0.40000000 -0.20000000  0.20000000       0.016
  -0.40000000 -0.20000000  0.20000000       0.016
  -0.20000000 -0.20000000  0.20000000       0.016
   0.00000000  0.00000000  0.40000000       0.016
   0.20000000  0.00000000  0.40000000       0.016
   0.40000000  0.00000000  0.40000000       0.016
  -0.40000000  0.00000000  0.40000000       0.016
  -0.20000000  0.00000000  0.40000000       0.016
   0.00000000  0.20000000  0.40000000       0.016
   0.20000000  0.20000000  0.40000000       0.016
   0.40000000  0.20000000  0.40000000       0.016
  -0.40000000  0.20000000  0.40000000       0.016
  -0.20000000  0.20000000  0.40000000       0.016
   0.00000000  0.40000000  0.40000000       0.016
   0.20000000  0.40000000  0.40000000       0.016
   0.40000000  0.40000000  0.40000000       0.016
  -0.40000000  0.40000000  0.40000000       0.016
  -0.20000000  0.40000000  0.40000000       0.016
   0.00000000 -0.40000000  0.40000000       0.016
   0.20000000 -0.40000000  0.40000000       0.016
   0.40000000 -0.40000000  0.40000000       0.016
  -0.40000000 -0.40000000  0.40000000       0.016
  -0.20000000 -0.40000000  0.40000000       0.016
   0.00000000 -0.20000000  0.40000000       0.016
   0.20000000 -0.20000000  0.40000000       0.016
   0.40000000 -0.20000000  0.40000000       0.016
  -0.40000000 -0.20000000  0.40000000       0.016
  -0.20000000 -0.20000000  0.40000000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
   0.50000000  0.50000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.75000000  0.25000000  0.75000000
   0.75000000  0.75000000  0.25000000
   0.25000000  0.75000000  0.75000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36875000  1.36875000  1.36875000
   2.73750000  2.73750000  0.00000000
   0.00000000  2.73750000  2.73750000
   2.73750000  0.00000000  2.73750000
   4.10625000  1.36875000  4.10625000
   4.10625000  4.10625000  1.36875000
   1.36875000  4.10625000  4.10625000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1365
 k-point  2 :   0.2000 0.0000 0.0000  plane waves:    1422
 k-point  3 :   0.4000 0.0000 0.0000  plane waves:    1430
 k-point  4 :   0.0000 0.2000 0.0000  plane waves:    1422
 k-point  5 :   0.2000 0.2000 0.0000  plane waves:    1426
 k-point  6 :   0.4000 0.2000 0.0000  plane waves:    1428
 k-point  7 :  -0.4000 0.2000 0.0000  plane waves:    1428
 k-point  8 :  -0.2000 0.2000 0.0000  plane waves:    1426
 k-point  9 :   0.0000 0.4000 0.0000  plane waves:    1430
 k-point 10 :   0.2000 0.4000 0.0000  plane waves:    1428
 k-point 11 :   0.4000 0.4000 0.0000  plane waves:    1432
 k-point 12 :  -0.4000 0.4000 0.0000  plane waves:    1432
 k-point 13 :  -0.2000 0.4000 0.0000  plane waves:    1428
 k-point 14 :   0.0000 0.0000 0.2000  plane waves:    1422
 k-point 15 :   0.2000 0.0000 0.2000  plane waves:    1426
 k-point 16 :   0.4000 0.0000 0.2000  plane waves:    1428
 k-point 17 :  -0.4000 0.0000 0.2000  plane waves:    1428
 k-point 18 :  -0.2000 0.0000 0.2000  plane waves:    1426
 k-point 19 :   0.0000 0.2000 0.2000  plane waves:    1426
 k-point 20 :   0.2000 0.2000 0.2000  plane waves:    1430
 k-point 21 :   0.4000 0.2000 0.2000  plane waves:    1438
 k-point 22 :  -0.4000 0.2000 0.2000  plane waves:    1438
 k-point 23 :  -0.2000 0.2000 0.2000  plane waves:    1430
 k-point 24 :   0.0000 0.4000 0.2000  plane waves:    1428
 k-point 25 :   0.2000 0.4000 0.2000  plane waves:    1438
 k-point 26 :   0.4000 0.4000 0.2000  plane waves:    1438
 k-point 27 :  -0.4000 0.4000 0.2000  plane waves:    1438
 k-point 28 :  -0.2000 0.4000 0.2000  plane waves:    1438
 k-point 29 :   0.0000-0.4000 0.2000  plane waves:    1428
 k-point 30 :   0.2000-0.4000 0.2000  plane waves:    1438
 k-point 31 :   0.4000-0.4000 0.2000  plane waves:    1438
 k-point 32 :  -0.4000-0.4000 0.2000  plane waves:    1438
 k-point 33 :  -0.2000-0.4000 0.2000  plane waves:    1438
 k-point 34 :   0.0000-0.2000 0.2000  plane waves:    1426
 k-point 35 :   0.2000-0.2000 0.2000  plane waves:    1430
 k-point 36 :   0.4000-0.2000 0.2000  plane waves:    1438
 k-point 37 :  -0.4000-0.2000 0.2000  plane waves:    1438
 k-point 38 :  -0.2000-0.2000 0.2000  plane waves:    1430
 k-point 39 :   0.0000 0.0000 0.4000  plane waves:    1430
 k-point 40 :   0.2000 0.0000 0.4000  plane waves:    1428
 k-point 41 :   0.4000 0.0000 0.4000  plane waves:    1432
 k-point 42 :  -0.4000 0.0000 0.4000  plane waves:    1432
 k-point 43 :  -0.2000 0.0000 0.4000  plane waves:    1428
 k-point 44 :   0.0000 0.2000 0.4000  plane waves:    1428
 k-point 45 :   0.2000 0.2000 0.4000  plane waves:    1438
 k-point 46 :   0.4000 0.2000 0.4000  plane waves:    1438
 k-point 47 :  -0.4000 0.2000 0.4000  plane waves:    1438
 k-point 48 :  -0.2000 0.2000 0.4000  plane waves:    1438
 k-point 49 :   0.0000 0.4000 0.4000  plane waves:    1432
 k-point 50 :   0.2000 0.4000 0.4000  plane waves:    1438
 k-point 51 :   0.4000 0.4000 0.4000  plane waves:    1445
 k-point 52 :  -0.4000 0.4000 0.4000  plane waves:    1445
 k-point 53 :  -0.2000 0.4000 0.4000  plane waves:    1438
 k-point 54 :   0.0000-0.4000 0.4000  plane waves:    1432
 k-point 55 :   0.2000-0.4000 0.4000  plane waves:    1438
 k-point 56 :   0.4000-0.4000 0.4000  plane waves:    1445
 k-point 57 :  -0.4000-0.4000 0.4000  plane waves:    1445
 k-point 58 :  -0.2000-0.4000 0.4000  plane waves:    1438
 k-point 59 :   0.0000-0.2000 0.4000  plane waves:    1428
 k-point 60 :   0.2000-0.2000 0.4000  plane waves:    1438
 k-point 61 :   0.4000-0.2000 0.4000  plane waves:    1438
 k-point 62 :  -0.4000-0.2000 0.4000  plane waves:    1438
 k-point 63 :  -0.2000-0.2000 0.4000  plane waves:    1438

 maximum and minimum number of plane-waves per node :      1445     1365

 maximum number of plane-waves:      1445
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    6
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7

 WARNING: aliasing errors must be expected set NGX to  30 to avoid them
 WARNING: aliasing errors must be expected set NGY to  30 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  28 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    40351. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       6056. kBytes
   fftplans  :        304. kBytes
   grid      :        903. kBytes
   one-center:         24. kBytes
   wavefun   :       3064. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          241 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.324
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0034


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


    POTLOK:  cpu time    0.0170: real time    0.0186
    SETDIJ:  cpu time    0.0060: real time    0.0046
     EDDAV:  cpu time    3.5565: real time    3.5662
 BZINTS: Fermi energy:  8.649329; 32.000000 electrons
         Band energy:  64.753823;  BLOECHL correction: -0.111192
       DOS:  cpu time    0.0540: real time    0.0537
    --------------------------------------------
      LOOP:  cpu time    3.6384: real time    3.6494

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.1608107E+02  (-0.7395959E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -45.50323405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.79385035
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        64.75382347
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        16.08107036 eV

  energy without entropy =       16.08107036  energy(sigma->0) =       16.08107036


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




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


     EDDAV:  cpu time    5.5792: real time    5.5933
 BZINTS: Fermi energy:  5.150045; 32.000000 electrons
         Band energy:   6.657466;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0150: real time    0.0141
    --------------------------------------------
      LOOP:  cpu time    5.6031: real time    5.6197

 eigenvalue-minimisations  :  5888
 total energy-change (2. order) :-0.5809636E+02  (-0.5328208E+02)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -45.50323405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.79385035
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         6.65746553
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.01528759 eV

  energy without entropy =      -42.01528759  energy(sigma->0) =      -42.01528759


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




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


     EDDAV:  cpu time    4.7813: real time    4.7931
 BZINTS: Fermi energy:  5.067083; 32.000000 electrons
         Band energy:   4.718599;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0140: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time    4.7973: real time    4.8101

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) :-0.1938866E+01  (-0.1933425E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -45.50323405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.79385035
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         4.71859919
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.95415392 eV

  energy without entropy =      -43.95415392  energy(sigma->0) =      -43.95415392


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




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


     EDDAV:  cpu time    4.9123: real time    4.9254
 BZINTS: Fermi energy:  5.083982; 32.000000 electrons
         Band energy:   4.701332;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0150: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time    4.9303: real time    4.9443

 eigenvalue-minimisations  :  5600
 total energy-change (2. order) :-0.1726722E-01  (-0.1726505E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -45.50323405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.79385035
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         4.70133197
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.97142115 eV

  energy without entropy =      -43.97142115  energy(sigma->0) =      -43.97142115


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




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


     EDDAV:  cpu time    4.3783: real time    4.3886
 BZINTS: Fermi energy:  5.075504; 32.000000 electrons
         Band energy:   4.701079;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0140: real time    0.0148
    CHARGE:  cpu time    0.0530: real time    0.0524
    MIXING:  cpu time    0.0010: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    4.4473: real time    4.4601

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.2533784E-03  (-0.2533749E-03)
 number of electron      32.0000039 magnetization 
 augmentation part       -1.8721099 magnetization 

 Broyden mixing:
  rms(total) = 0.10420E+01    rms(broyden)= 0.10420E+01
  rms(prec ) = 0.13882E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -45.50323405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.79385035
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         4.70107859
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.97167453 eV

  energy without entropy =      -43.97167453  energy(sigma->0) =      -43.97167453


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




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


    POTLOK:  cpu time    0.0200: real time    0.0203
    SETDIJ:  cpu time    0.0040: real time    0.0039
    EDDIAG:  cpu time    0.5049: real time    0.5069
  RMM-DIIS:  cpu time    1.2508: real time    1.2527
    ORTHCH:  cpu time    0.1470: real time    0.1473
 BZINTS: Fermi energy:  5.338792; 32.000000 electrons
         Band energy:  10.454468;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0140: real time    0.0141
    CHARGE:  cpu time    0.0560: real time    0.0562
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.0017: real time    2.0155

 eigenvalue-minimisations  :  4043
 total energy-change (2. order) : 0.4549187E+00  (-0.1913786E-01)
 number of electron      32.0000039 magnetization 
 augmentation part       -1.8501877 magnetization 

 Broyden mixing:
  rms(total) = 0.63741E+00    rms(broyden)= 0.63741E+00
  rms(prec ) = 0.83739E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5686
  2.5686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -51.31958163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -73.86149273
  PAW double counting   =      1626.62897219    -1486.29719877
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        10.45446843
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.51675584 eV

  energy without entropy =      -43.51675584  energy(sigma->0) =      -43.51675584


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




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


    POTLOK:  cpu time    0.0190: real time    0.0188
    SETDIJ:  cpu time    0.0040: real time    0.0058
    EDDIAG:  cpu time    0.5119: real time    0.5121
  RMM-DIIS:  cpu time    2.8196: real time    2.8251
    ORTHCH:  cpu time    0.1380: real time    0.1388
 BZINTS: Fermi energy:  5.611929; 32.000000 electrons
         Band energy:  19.417717;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0130: real time    0.0134
    CHARGE:  cpu time    0.0550: real time    0.0551
    MIXING:  cpu time    0.0010: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    3.5645: real time    3.5743

 eigenvalue-minimisations  :  4095
 total energy-change (2. order) : 0.2102228E+00  (-0.4242717E-01)
 number of electron      32.0000038 magnetization 
 augmentation part       -1.8229177 magnetization 

 Broyden mixing:
  rms(total) = 0.31737E-01    rms(broyden)= 0.31733E-01
  rms(prec ) = 0.53192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1010
  1.8315  2.3705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -61.11932967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.26431248
  PAW double counting   =      3952.63246334    -3812.85114753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        19.41771665
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.30653300 eV

  energy without entropy =      -43.30653300  energy(sigma->0) =      -43.30653300


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




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


    POTLOK:  cpu time    0.0190: real time    0.0194
    SETDIJ:  cpu time    0.0040: real time    0.0042
    EDDIAG:  cpu time    0.5249: real time    0.5257
  RMM-DIIS:  cpu time    2.9815: real time    2.9883
    ORTHCH:  cpu time    0.1470: real time    0.1467
 BZINTS: Fermi energy:  5.594104; 32.000000 electrons
         Band energy:  18.880167;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0150: real time    0.0152
    CHARGE:  cpu time    0.0520: real time    0.0517
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    3.7464: real time    3.7556

 eigenvalue-minimisations  :  4490
 total energy-change (2. order) :-0.2793637E-02  (-0.5888395E-03)
 number of electron      32.0000038 magnetization 
 augmentation part       -1.8267791 magnetization 

 Broyden mixing:
  rms(total) = 0.15811E-01    rms(broyden)= 0.15811E-01
  rms(prec ) = 0.20861E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4058
  3.1094  2.0539  2.0539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -60.65951422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.29928822
  PAW double counting   =      3922.08375079    -3782.19251824
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        18.88016656
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.30932664 eV

  energy without entropy =      -43.30932664  energy(sigma->0) =      -43.30932664


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




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


    POTLOK:  cpu time    0.0190: real time    0.0193
    SETDIJ:  cpu time    0.0040: real time    0.0040
    EDDIAG:  cpu time    0.4819: real time    0.4839
  RMM-DIIS:  cpu time    2.8436: real time    2.8489
    ORTHCH:  cpu time    0.1290: real time    0.1302
 BZINTS: Fermi energy:  5.595634; 32.000000 electrons
         Band energy:  18.948502;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0150: real time    0.0149
    CHARGE:  cpu time    0.0520: real time    0.0520
    MIXING:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    3.5475: real time    3.5584

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) :-0.9371212E-03  (-0.1034433E-03)
 number of electron      32.0000038 magnetization 
 augmentation part       -1.8275939 magnetization 

 Broyden mixing:
  rms(total) = 0.96242E-02    rms(broyden)= 0.96242E-02
  rms(prec ) = 0.10296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0951
  2.8500  2.3286  2.3286  0.8732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -60.77345975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.27169627
  PAW double counting   =      3933.09029577    -3793.18198252
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        18.94850233
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.31026376 eV

  energy without entropy =      -43.31026376  energy(sigma->0) =      -43.31026376


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




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


    POTLOK:  cpu time    0.0140: real time    0.0152
    SETDIJ:  cpu time    0.0040: real time    0.0041
    EDDIAG:  cpu time    0.4749: real time    0.4754
  RMM-DIIS:  cpu time    3.1495: real time    3.1559
    ORTHCH:  cpu time    0.1290: real time    0.1291
 BZINTS: Fermi energy:  5.596914; 32.000000 electrons
         Band energy:  18.993235;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0150: real time    0.0144
    CHARGE:  cpu time    0.0540: real time    0.0540
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    3.8444: real time    3.8537

 eigenvalue-minimisations  :  4587
 total energy-change (2. order) :-0.1140658E-03  (-0.1431190E-04)
 number of electron      32.0000038 magnetization 
 augmentation part       -1.8276294 magnetization 

 Broyden mixing:
  rms(total) = 0.15130E-02    rms(broyden)= 0.15129E-02
  rms(prec ) = 0.18704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0010
  3.0618  2.5567  2.2069  0.9987  1.1809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -60.82183544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.26653075
  PAW double counting   =      3901.41068643    -3761.50401009
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        18.99323534
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.31037782 eV

  energy without entropy =      -43.31037782  energy(sigma->0) =      -43.31037782


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




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


    POTLOK:  cpu time    0.0190: real time    0.0202
    SETDIJ:  cpu time    0.0040: real time    0.0038
    EDDIAG:  cpu time    0.4849: real time    0.4858
  RMM-DIIS:  cpu time    2.7496: real time    2.7537
    ORTHCH:  cpu time    0.1110: real time    0.1108
 BZINTS: Fermi energy:  5.596750; 32.000000 electrons
         Band energy:  18.989424;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0120: real time    0.0126
    CHARGE:  cpu time    0.0500: real time    0.0497
    MIXING:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    3.4325: real time    3.4402

 eigenvalue-minimisations  :  4578
 total energy-change (2. order) :-0.7468525E-05  (-0.1927004E-05)
 number of electron      32.0000038 magnetization 
 augmentation part       -1.8277155 magnetization 

 Broyden mixing:
  rms(total) = 0.38732E-03    rms(broyden)= 0.38729E-03
  rms(prec ) = 0.55245E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1926
  3.4475  2.7990  2.5838  2.3232  1.0010  1.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -60.81967990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.26719689
  PAW double counting   =      3893.21697566    -3753.30798531
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        18.98942447
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.31038529 eV

  energy without entropy =      -43.31038529  energy(sigma->0) =      -43.31038529


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




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


    POTLOK:  cpu time    0.0140: real time    0.0144
    SETDIJ:  cpu time    0.0030: real time    0.0037
    EDDIAG:  cpu time    0.4009: real time    0.4005
  RMM-DIIS:  cpu time    3.0255: real time    3.0275
    ORTHCH:  cpu time    0.1130: real time    0.1131
 BZINTS: Fermi energy:  5.597023; 32.000000 electrons
         Band energy:  18.998716;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0150: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time    3.5725: real time    3.5769

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.5696525E-06  (-0.2134488E-06)
 number of electron      32.0000038 magnetization 
 augmentation part       -1.8277155 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.12750245
  Ewald energy   TEWEN  =      -906.73971502
  -Hartree energ DENC   =       -60.82919030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.26672798
  PAW double counting   =      3893.60391590    -3753.69517647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        18.99871630
  atomic energy  EATOM  =       824.49028925
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.31038586 eV

  energy without entropy =      -43.31038586  energy(sigma->0) =      -43.31038586


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.5229       2 -83.5229       3 -83.5229       4 -83.5229       5 -83.5229
       6 -83.5229       7 -83.5229       8 -83.5229
 
 
 
 E-fermi :   5.5970     XC(G=0):  -9.3145     alpha+bet :-11.6915


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2093      2.00000
      2      -2.1522      2.00000
      3      -2.1522      2.00000
      4      -2.1522      2.00000
      5      -2.1522      2.00000
      6      -2.1522      2.00000
      7      -2.1522      2.00000
      8       2.7997      2.00000
      9       2.7997      2.00000
     10       2.7997      2.00000
     11       2.7997      2.00000
     12       2.7997      2.00000
     13       2.7997      2.00000
     14       5.5943      2.00000
     15       5.5943      2.00000
     16       5.5943      2.00000
     17       6.3606      0.00000
     18       6.3606      0.00000
     19       6.3606      0.00000
     20       6.3606      0.00000
     21       6.3606      0.00000
     22       6.3606      0.00000
     23       8.1518      0.00000
     24       8.1518      0.00000
     25       8.1518      0.00000
     26       8.6773      0.00000
     27      13.3713      0.00000
     28      13.3713      0.00000
     29      13.4480      0.00000
     30      15.5068      0.00000
     31      15.5068      0.00000
     32      15.5068      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0380      2.00000
      2      -3.5537      2.00000
      3      -2.1025      2.00000
      4      -2.1025      2.00000
      5      -2.1025      2.00000
      6      -2.1025      2.00000
      7      -0.5474      2.00000
      8       2.4064      2.00000
      9       2.4064      2.00000
     10       2.4064      2.00000
     11       2.4064      2.00000
     12       2.9539      2.00000
     13       2.9539      2.00000
     14       4.6328      2.00000
     15       5.0335      2.00000
     16       5.0335      2.00000
     17       6.2228      0.00000
     18       6.9580      0.00000
     19       7.1907      0.00000
     20       7.1907      0.00000
     21       7.1907      0.00000
     22       7.1907      0.00000
     23       7.7810      0.00000
     24       8.9248      0.00000
     25       8.9248      0.00000
     26       9.5394      0.00000
     27      12.3745      0.00000
     28      13.5632      0.00000
     29      13.9792      0.00000
     30      13.9818      0.00000
     31      13.9879      0.00000
     32      13.9986      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5283      2.00000
      2      -4.6923      2.00000
      3      -2.0152      2.00000
      4      -2.0152      2.00000
      5      -2.0152      2.00000
      6      -2.0152      2.00000
      7       1.1829      2.00000
      8       1.9121      2.00000
      9       1.9121      2.00000
     10       1.9121      2.00000
     11       1.9121      2.00000
     12       2.9507      2.00000
     13       3.4116      2.00000
     14       3.4116      2.00000
     15       4.1391      2.00000
     16       4.1391      2.00000
     17       6.4905      0.00000
     18       7.0738      0.00000
     19       8.0456      0.00000
     20       9.0279      0.00000
     21       9.0279      0.00000
     22       9.0279      0.00000
     23       9.0279      0.00000
     24       9.4490      0.00000
     25      10.4359      0.00000
     26      10.4359      0.00000
     27      11.4553      0.00000
     28      11.4553      0.00000
     29      11.4553      0.00000
     30      11.4553      0.00000
     31      12.1687      0.00000
     32      12.1724      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -6.0380      2.00000
      2      -3.5537      2.00000
      3      -2.1025      2.00000
      4      -2.1025      2.00000
      5      -2.1025      2.00000
      6      -2.1025      2.00000
      7      -0.5474      2.00000
      8       2.4064      2.00000
      9       2.4064      2.00000
     10       2.4064      2.00000
     11       2.4064      2.00000
     12       2.9539      2.00000
     13       2.9539      2.00000
     14       4.6328      2.00000
     15       5.0335      2.00000
     16       5.0335      2.00000
     17       6.2228      0.00000
     18       6.9580      0.00000
     19       7.1907      0.00000
     20       7.1907      0.00000
     21       7.1907      0.00000
     22       7.1907      0.00000
     23       7.7810      0.00000
     24       8.9248      0.00000
     25       8.9248      0.00000
     26       9.5394      0.00000
     27      12.3745      0.00000
     28      13.5641      0.00000
     29      13.9792      0.00000
     30      13.9808      0.00000
     31      13.9850      0.00000
     32      13.9985      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.8691      2.00000
      2      -3.4394      2.00000
      3      -3.4394      2.00000
      4      -2.3829      2.00000
      5      -1.7799      2.00000
      6      -0.6325      2.00000
      7      -0.6325      2.00000
      8       1.6301      2.00000
      9       2.4473      2.00000
     10       2.4473      2.00000
     11       2.7679      2.00000
     12       2.7679      2.00000
     13       3.0696      2.00000
     14       3.5612      2.00000
     15       4.4629      2.00000
     16       5.4170      2.00000
     17       6.6703      0.00000
     18       7.1056      0.00000
     19       7.1056      0.00000
     20       7.7021      0.00000
     21       7.7021      0.00000
     22       8.4911      0.00000
     23       8.5051      0.00000
     24       8.6847      0.00000
     25       8.7527      0.00000
     26      10.6167      0.00000
     27      12.2504      0.00000
     28      12.2701      0.00000
     29      12.2701      0.00000
     30      13.2510      0.00000
     31      13.5842      0.00000
     32      13.9860      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.8691      2.00000
      2      -3.4394      2.00000
      3      -3.4394      2.00000
      4      -2.3829      2.00000
      5      -1.7799      2.00000
      6      -0.6325      2.00000
      7      -0.6325      2.00000
      8       1.6301      2.00000
      9       2.4473      2.00000
     10       2.4473      2.00000
     11       2.7679      2.00000
     12       2.7679      2.00000
     13       3.0696      2.00000
     14       3.5612      2.00000
     15       4.4629      2.00000
     16       5.4170      2.00000
     17       6.6703      0.00000
     18       7.1056      0.00000
     19       7.1056      0.00000
     20       7.7021      0.00000
     21       7.7021      0.00000
     22       8.4911      0.00000
     23       8.5051      0.00000
     24       8.6847      0.00000
     25       8.7527      0.00000
     26      10.6167      0.00000
     27      12.2504      0.00000
     28      12.2701      0.00000
     29      12.2701      0.00000
     30      13.2510      0.00000
     31      13.5839      0.00000
     32      13.9860      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.5283      2.00000
      2      -4.6923      2.00000
      3      -2.0152      2.00000
      4      -2.0152      2.00000
      5      -2.0152      2.00000
      6      -2.0152      2.00000
      7       1.1829      2.00000
      8       1.9121      2.00000
      9       1.9121      2.00000
     10       1.9121      2.00000
     11       1.9121      2.00000
     12       2.9507      2.00000
     13       3.4116      2.00000
     14       3.4116      2.00000
     15       4.1391      2.00000
     16       4.1391      2.00000
     17       6.4905      0.00000
     18       7.0738      0.00000
     19       8.0456      0.00000
     20       9.0279      0.00000
     21       9.0279      0.00000
     22       9.0279      0.00000
     23       9.0279      0.00000
     24       9.4490      0.00000
     25      10.4359      0.00000
     26      10.4359      0.00000
     27      11.4553      0.00000
     28      11.4553      0.00000
     29      11.4553      0.00000
     30      11.4553      0.00000
     31      12.1687      0.00000
     32      12.1688      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8899      2.00000
      2      -4.1245      2.00000
      3      -4.1245      2.00000
      4      -3.4814      2.00000
      5      -0.6710      2.00000
      6       0.1012      2.00000
      7       0.1012      2.00000
      8       1.1430      2.00000
      9       1.4310      2.00000
     10       1.9945      2.00000
     11       1.9945      2.00000
     12       2.6628      2.00000
     13       3.8122      2.00000
     14       3.8410      2.00000
     15       3.8410      2.00000
     16       4.7591      2.00000
     17       7.5215      0.00000
     18       8.4410      0.00000
     19       8.7560      0.00000
     20       8.7560      0.00000
     21       9.2355      0.00000
     22       9.2355      0.00000
     23       9.5571      0.00000
     24       9.8704      0.00000
     25      10.2861      0.00000
     26      10.2861      0.00000
     27      11.2410      0.00000
     28      11.2835      0.00000
     29      11.6233      0.00000
     30      11.7644      0.00000
     31      11.7931      0.00000
     32      11.7931      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -4.8899      2.00000
      2      -4.1245      2.00000
      3      -4.1245      2.00000
      4      -3.4814      2.00000
      5      -0.6710      2.00000
      6       0.1012      2.00000
      7       0.1012      2.00000
      8       1.1430      2.00000
      9       1.4310      2.00000
     10       1.9945      2.00000
     11       1.9945      2.00000
     12       2.6628      2.00000
     13       3.8122      2.00000
     14       3.8410      2.00000
     15       3.8410      2.00000
     16       4.7591      2.00000
     17       7.5215      0.00000
     18       8.4410      0.00000
     19       8.7560      0.00000
     20       8.7560      0.00000
     21       9.2355      0.00000
     22       9.2355      0.00000
     23       9.5571      0.00000
     24       9.8704      0.00000
     25      10.2861      0.00000
     26      10.2861      0.00000
     27      11.2410      0.00000
     28      11.2835      0.00000
     29      11.6233      0.00000
     30      11.7644      0.00000
     31      11.7931      0.00000
     32      11.7932      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point    14 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -6.0380      2.00000
      2      -3.5537      2.00000
      3      -2.1025      2.00000
      4      -2.1025      2.00000
      5      -2.1025      2.00000
      6      -2.1025      2.00000
      7      -0.5474      2.00000
      8       2.4064      2.00000
      9       2.4064      2.00000
     10       2.4064      2.00000
     11       2.4064      2.00000
     12       2.9539      2.00000
     13       2.9539      2.00000
     14       4.6328      2.00000
     15       5.0335      2.00000
     16       5.0335      2.00000
     17       6.2228      0.00000
     18       6.9580      0.00000
     19       7.1907      0.00000
     20       7.1907      0.00000
     21       7.1907      0.00000
     22       7.1907      0.00000
     23       7.7810      0.00000
     24       8.9248      0.00000
     25       8.9248      0.00000
     26       9.5394      0.00000
     27      12.3745      0.00000
     28      13.5637      0.00000
     29      13.9792      0.00000
     30      13.9794      0.00000
     31      13.9855      0.00000
     32      13.9939      0.00000

 k-point    15 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8691      2.00000
      2      -3.4394      2.00000
      3      -3.4394      2.00000
      4      -2.3829      2.00000
      5      -1.7799      2.00000
      6      -0.6325      2.00000
      7      -0.6325      2.00000
      8       1.6301      2.00000
      9       2.4473      2.00000
     10       2.4473      2.00000
     11       2.7679      2.00000
     12       2.7679      2.00000
     13       3.0696      2.00000
     14       3.5612      2.00000
     15       4.4629      2.00000
     16       5.4170      2.00000
     17       6.6703      0.00000
     18       7.1056      0.00000
     19       7.1056      0.00000
     20       7.7021      0.00000
     21       7.7021      0.00000
     22       8.4911      0.00000
     23       8.5051      0.00000
     24       8.6847      0.00000
     25       8.7527      0.00000
     26      10.6167      0.00000
     27      12.2504      0.00000
     28      12.2701      0.00000
     29      12.2701      0.00000
     30      13.2510      0.00000
     31      13.5837      0.00000
     32      13.9855      0.00000

 k-point    16 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point    17 :      -0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point    18 :      -0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.8691      2.00000
      2      -3.4394      2.00000
      3      -3.4394      2.00000
      4      -2.3829      2.00000
      5      -1.7799      2.00000
      6      -0.6325      2.00000
      7      -0.6325      2.00000
      8       1.6301      2.00000
      9       2.4473      2.00000
     10       2.4473      2.00000
     11       2.7679      2.00000
     12       2.7679      2.00000
     13       3.0696      2.00000
     14       3.5612      2.00000
     15       4.4629      2.00000
     16       5.4170      2.00000
     17       6.6703      0.00000
     18       7.1056      0.00000
     19       7.1056      0.00000
     20       7.7021      0.00000
     21       7.7021      0.00000
     22       8.4911      0.00000
     23       8.5051      0.00000
     24       8.6847      0.00000
     25       8.7527      0.00000
     26      10.6167      0.00000
     27      12.2504      0.00000
     28      12.2701      0.00000
     29      12.2701      0.00000
     30      13.2510      0.00000
     31      13.5841      0.00000
     32      13.9893      0.00000

 k-point    19 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.8691      2.00000
      2      -3.4394      2.00000
      3      -3.4394      2.00000
      4      -2.3829      2.00000
      5      -1.7799      2.00000
      6      -0.6325      2.00000
      7      -0.6325      2.00000
      8       1.6301      2.00000
      9       2.4473      2.00000
     10       2.4473      2.00000
     11       2.7679      2.00000
     12       2.7679      2.00000
     13       3.0696      2.00000
     14       3.5612      2.00000
     15       4.4629      2.00000
     16       5.4170      2.00000
     17       6.6703      0.00000
     18       7.1056      0.00000
     19       7.1056      0.00000
     20       7.7021      0.00000
     21       7.7021      0.00000
     22       8.4911      0.00000
     23       8.5051      0.00000
     24       8.6847      0.00000
     25       8.7527      0.00000
     26      10.6167      0.00000
     27      12.2504      0.00000
     28      12.2701      0.00000
     29      12.2701      0.00000
     30      13.2510      0.00000
     31      13.5836      0.00000
     32      13.9909      0.00000

 k-point    20 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.7029      2.00000
      2      -3.3615      2.00000
      3      -3.3615      2.00000
      4      -3.3615      2.00000
      5      -0.7871      2.00000
      6      -0.7871      2.00000
      7      -0.7871      2.00000
      8       1.9942      2.00000
      9       1.9942      2.00000
     10       1.9942      2.00000
     11       2.6087      2.00000
     12       3.2147      2.00000
     13       3.2147      2.00000
     14       3.2147      2.00000
     15       5.0249      2.00000
     16       5.0249      2.00000
     17       6.8637      0.00000
     18       6.8637      0.00000
     19       6.8637      0.00000
     20       7.7338      0.00000
     21       8.9404      0.00000
     22       8.9404      0.00000
     23       8.9797      0.00000
     24       8.9797      0.00000
     25       8.9797      0.00000
     26      11.4395      0.00000
     27      12.2594      0.00000
     28      12.2594      0.00000
     29      12.2594      0.00000
     30      12.3605      0.00000
     31      12.3605      0.00000
     32      12.3606      0.00000

 k-point    21 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    22 :      -0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    23 :      -0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.7029      2.00000
      2      -3.3615      2.00000
      3      -3.3615      2.00000
      4      -3.3615      2.00000
      5      -0.7871      2.00000
      6      -0.7871      2.00000
      7      -0.7871      2.00000
      8       1.9942      2.00000
      9       1.9942      2.00000
     10       1.9942      2.00000
     11       2.6087      2.00000
     12       3.2147      2.00000
     13       3.2147      2.00000
     14       3.2147      2.00000
     15       5.0249      2.00000
     16       5.0249      2.00000
     17       6.8637      0.00000
     18       6.8637      0.00000
     19       6.8637      0.00000
     20       7.7338      0.00000
     21       8.9404      0.00000
     22       8.9404      0.00000
     23       8.9797      0.00000
     24       8.9797      0.00000
     25       8.9797      0.00000
     26      11.4395      0.00000
     27      12.2594      0.00000
     28      12.2594      0.00000
     29      12.2595      0.00000
     30      12.3605      0.00000
     31      12.3605      0.00000
     32      12.3606      0.00000

 k-point    24 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point    25 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    26 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6824      0.00000

 k-point    27 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6822      0.00000

 k-point    28 :      -0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    29 :       0.0000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point    30 :       0.2000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    31 :       0.4000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6825      0.00000

 k-point    32 :      -0.4000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5192      0.00000
     32      12.6834      0.00000

 k-point    33 :      -0.2000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    34 :       0.0000   -0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.8691      2.00000
      2      -3.4394      2.00000
      3      -3.4394      2.00000
      4      -2.3829      2.00000
      5      -1.7799      2.00000
      6      -0.6325      2.00000
      7      -0.6325      2.00000
      8       1.6301      2.00000
      9       2.4473      2.00000
     10       2.4473      2.00000
     11       2.7679      2.00000
     12       2.7679      2.00000
     13       3.0696      2.00000
     14       3.5612      2.00000
     15       4.4629      2.00000
     16       5.4170      2.00000
     17       6.6703      0.00000
     18       7.1056      0.00000
     19       7.1056      0.00000
     20       7.7021      0.00000
     21       7.7021      0.00000
     22       8.4911      0.00000
     23       8.5051      0.00000
     24       8.6847      0.00000
     25       8.7527      0.00000
     26      10.6167      0.00000
     27      12.2504      0.00000
     28      12.2701      0.00000
     29      12.2701      0.00000
     30      13.2510      0.00000
     31      13.5841      0.00000
     32      13.9876      0.00000

 k-point    35 :       0.2000   -0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.7029      2.00000
      2      -3.3615      2.00000
      3      -3.3615      2.00000
      4      -3.3615      2.00000
      5      -0.7871      2.00000
      6      -0.7871      2.00000
      7      -0.7871      2.00000
      8       1.9942      2.00000
      9       1.9942      2.00000
     10       1.9942      2.00000
     11       2.6087      2.00000
     12       3.2147      2.00000
     13       3.2147      2.00000
     14       3.2147      2.00000
     15       5.0249      2.00000
     16       5.0249      2.00000
     17       6.8637      0.00000
     18       6.8637      0.00000
     19       6.8637      0.00000
     20       7.7338      0.00000
     21       8.9404      0.00000
     22       8.9404      0.00000
     23       8.9797      0.00000
     24       8.9797      0.00000
     25       8.9797      0.00000
     26      11.4395      0.00000
     27      12.2594      0.00000
     28      12.2594      0.00000
     29      12.2595      0.00000
     30      12.3605      0.00000
     31      12.3605      0.00000
     32      12.3606      0.00000

 k-point    36 :       0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    37 :      -0.4000   -0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    38 :      -0.2000   -0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.7029      2.00000
      2      -3.3615      2.00000
      3      -3.3615      2.00000
      4      -3.3615      2.00000
      5      -0.7871      2.00000
      6      -0.7871      2.00000
      7      -0.7871      2.00000
      8       1.9942      2.00000
      9       1.9942      2.00000
     10       1.9942      2.00000
     11       2.6087      2.00000
     12       3.2147      2.00000
     13       3.2147      2.00000
     14       3.2147      2.00000
     15       5.0249      2.00000
     16       5.0249      2.00000
     17       6.8637      0.00000
     18       6.8637      0.00000
     19       6.8637      0.00000
     20       7.7338      0.00000
     21       8.9404      0.00000
     22       8.9404      0.00000
     23       8.9797      0.00000
     24       8.9797      0.00000
     25       8.9797      0.00000
     26      11.4395      0.00000
     27      12.2594      0.00000
     28      12.2594      0.00000
     29      12.2594      0.00000
     30      12.3605      0.00000
     31      12.3605      0.00000
     32      12.3608      0.00000

 k-point    39 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.5283      2.00000
      2      -4.6923      2.00000
      3      -2.0152      2.00000
      4      -2.0152      2.00000
      5      -2.0152      2.00000
      6      -2.0152      2.00000
      7       1.1829      2.00000
      8       1.9121      2.00000
      9       1.9121      2.00000
     10       1.9121      2.00000
     11       1.9121      2.00000
     12       2.9507      2.00000
     13       3.4116      2.00000
     14       3.4116      2.00000
     15       4.1391      2.00000
     16       4.1391      2.00000
     17       6.4905      0.00000
     18       7.0738      0.00000
     19       8.0456      0.00000
     20       9.0279      0.00000
     21       9.0279      0.00000
     22       9.0279      0.00000
     23       9.0279      0.00000
     24       9.4490      0.00000
     25      10.4359      0.00000
     26      10.4359      0.00000
     27      11.4553      0.00000
     28      11.4553      0.00000
     29      11.4553      0.00000
     30      11.4553      0.00000
     31      12.1687      0.00000
     32      12.1689      0.00000

 k-point    40 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point    41 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8899      2.00000
      2      -4.1245      2.00000
      3      -4.1245      2.00000
      4      -3.4814      2.00000
      5      -0.6710      2.00000
      6       0.1012      2.00000
      7       0.1012      2.00000
      8       1.1430      2.00000
      9       1.4310      2.00000
     10       1.9945      2.00000
     11       1.9945      2.00000
     12       2.6628      2.00000
     13       3.8122      2.00000
     14       3.8410      2.00000
     15       3.8410      2.00000
     16       4.7591      2.00000
     17       7.5215      0.00000
     18       8.4410      0.00000
     19       8.7560      0.00000
     20       8.7560      0.00000
     21       9.2355      0.00000
     22       9.2355      0.00000
     23       9.5571      0.00000
     24       9.8704      0.00000
     25      10.2861      0.00000
     26      10.2861      0.00000
     27      11.2410      0.00000
     28      11.2835      0.00000
     29      11.6233      0.00000
     30      11.7644      0.00000
     31      11.7931      0.00000
     32      11.7931      0.00000

 k-point    42 :      -0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.8899      2.00000
      2      -4.1245      2.00000
      3      -4.1245      2.00000
      4      -3.4814      2.00000
      5      -0.6710      2.00000
      6       0.1012      2.00000
      7       0.1012      2.00000
      8       1.1430      2.00000
      9       1.4310      2.00000
     10       1.9945      2.00000
     11       1.9945      2.00000
     12       2.6628      2.00000
     13       3.8122      2.00000
     14       3.8410      2.00000
     15       3.8410      2.00000
     16       4.7591      2.00000
     17       7.5215      0.00000
     18       8.4410      0.00000
     19       8.7560      0.00000
     20       8.7560      0.00000
     21       9.2355      0.00000
     22       9.2355      0.00000
     23       9.5571      0.00000
     24       9.8704      0.00000
     25      10.2861      0.00000
     26      10.2861      0.00000
     27      11.2410      0.00000
     28      11.2835      0.00000
     29      11.6233      0.00000
     30      11.7644      0.00000
     31      11.7931      0.00000
     32      11.7931      0.00000

 k-point    43 :      -0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point    44 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7657      0.00000

 k-point    45 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    46 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6826      0.00000

 k-point    47 :      -0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6825      0.00000

 k-point    48 :      -0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    49 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.8899      2.00000
      2      -4.1245      2.00000
      3      -4.1245      2.00000
      4      -3.4814      2.00000
      5      -0.6710      2.00000
      6       0.1012      2.00000
      7       0.1012      2.00000
      8       1.1430      2.00000
      9       1.4310      2.00000
     10       1.9945      2.00000
     11       1.9945      2.00000
     12       2.6628      2.00000
     13       3.8122      2.00000
     14       3.8410      2.00000
     15       3.8410      2.00000
     16       4.7591      2.00000
     17       7.5215      0.00000
     18       8.4410      0.00000
     19       8.7560      0.00000
     20       8.7560      0.00000
     21       9.2355      0.00000
     22       9.2355      0.00000
     23       9.5571      0.00000
     24       9.8704      0.00000
     25      10.2861      0.00000
     26      10.2861      0.00000
     27      11.2410      0.00000
     28      11.2835      0.00000
     29      11.6233      0.00000
     30      11.7644      0.00000
     31      11.7931      0.00000
     32      11.7931      0.00000

 k-point    50 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6822      0.00000

 k-point    51 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.3745      2.00000
      2      -3.8842      2.00000
      3      -3.8842      2.00000
      4      -3.8842      2.00000
      5      -1.1318      2.00000
      6      -1.1318      2.00000
      7      -1.1318      2.00000
      8      -0.5920      2.00000
      9       3.6432      2.00000
     10       3.6432      2.00000
     11       3.6432      2.00000
     12       4.1729      2.00000
     13       4.1729      2.00000
     14       4.1729      2.00000
     15       4.4835      2.00000
     16       4.4835      2.00000
     17       7.1330      0.00000
     18       7.6841      0.00000
     19       7.6841      0.00000
     20       7.6841      0.00000
     21       8.9132      0.00000
     22       8.9132      0.00000
     23       8.9132      0.00000
     24       9.0275      0.00000
     25       9.0275      0.00000
     26       9.4439      0.00000
     27       9.4439      0.00000
     28       9.4439      0.00000
     29      13.3311      0.00000
     30      13.3311      0.00000
     31      13.3311      0.00000
     32      13.3899      0.00000

 k-point    52 :      -0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.3745      2.00000
      2      -3.8842      2.00000
      3      -3.8842      2.00000
      4      -3.8842      2.00000
      5      -1.1318      2.00000
      6      -1.1318      2.00000
      7      -1.1318      2.00000
      8      -0.5920      2.00000
      9       3.6432      2.00000
     10       3.6432      2.00000
     11       3.6432      2.00000
     12       4.1729      2.00000
     13       4.1729      2.00000
     14       4.1729      2.00000
     15       4.4835      2.00000
     16       4.4835      2.00000
     17       7.1330      0.00000
     18       7.6841      0.00000
     19       7.6841      0.00000
     20       7.6841      0.00000
     21       8.9132      0.00000
     22       8.9132      0.00000
     23       8.9132      0.00000
     24       9.0275      0.00000
     25       9.0275      0.00000
     26       9.4439      0.00000
     27       9.4439      0.00000
     28       9.4439      0.00000
     29      13.3311      0.00000
     30      13.3311      0.00000
     31      13.3311      0.00000
     32      13.3899      0.00000

 k-point    53 :      -0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6828      0.00000

 k-point    54 :       0.0000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.8899      2.00000
      2      -4.1245      2.00000
      3      -4.1245      2.00000
      4      -3.4814      2.00000
      5      -0.6710      2.00000
      6       0.1012      2.00000
      7       0.1012      2.00000
      8       1.1430      2.00000
      9       1.4310      2.00000
     10       1.9945      2.00000
     11       1.9945      2.00000
     12       2.6628      2.00000
     13       3.8122      2.00000
     14       3.8410      2.00000
     15       3.8410      2.00000
     16       4.7591      2.00000
     17       7.5215      0.00000
     18       8.4410      0.00000
     19       8.7560      0.00000
     20       8.7560      0.00000
     21       9.2355      0.00000
     22       9.2355      0.00000
     23       9.5571      0.00000
     24       9.8704      0.00000
     25      10.2861      0.00000
     26      10.2861      0.00000
     27      11.2410      0.00000
     28      11.2835      0.00000
     29      11.6233      0.00000
     30      11.7644      0.00000
     31      11.7931      0.00000
     32      11.7931      0.00000

 k-point    55 :       0.2000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6822      0.00000

 k-point    56 :       0.4000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.3745      2.00000
      2      -3.8842      2.00000
      3      -3.8842      2.00000
      4      -3.8842      2.00000
      5      -1.1318      2.00000
      6      -1.1318      2.00000
      7      -1.1318      2.00000
      8      -0.5920      2.00000
      9       3.6432      2.00000
     10       3.6432      2.00000
     11       3.6432      2.00000
     12       4.1729      2.00000
     13       4.1729      2.00000
     14       4.1729      2.00000
     15       4.4835      2.00000
     16       4.4835      2.00000
     17       7.1330      0.00000
     18       7.6841      0.00000
     19       7.6841      0.00000
     20       7.6841      0.00000
     21       8.9132      0.00000
     22       8.9132      0.00000
     23       8.9132      0.00000
     24       9.0275      0.00000
     25       9.0275      0.00000
     26       9.4439      0.00000
     27       9.4439      0.00000
     28       9.4439      0.00000
     29      13.3311      0.00000
     30      13.3311      0.00000
     31      13.3311      0.00000
     32      13.3899      0.00000

 k-point    57 :      -0.4000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.3745      2.00000
      2      -3.8842      2.00000
      3      -3.8842      2.00000
      4      -3.8842      2.00000
      5      -1.1318      2.00000
      6      -1.1318      2.00000
      7      -1.1318      2.00000
      8      -0.5920      2.00000
      9       3.6432      2.00000
     10       3.6432      2.00000
     11       3.6432      2.00000
     12       4.1729      2.00000
     13       4.1729      2.00000
     14       4.1729      2.00000
     15       4.4835      2.00000
     16       4.4835      2.00000
     17       7.1330      0.00000
     18       7.6841      0.00000
     19       7.6841      0.00000
     20       7.6841      0.00000
     21       8.9132      0.00000
     22       8.9132      0.00000
     23       8.9132      0.00000
     24       9.0275      0.00000
     25       9.0275      0.00000
     26       9.4439      0.00000
     27       9.4439      0.00000
     28       9.4439      0.00000
     29      13.3311      0.00000
     30      13.3311      0.00000
     31      13.3311      0.00000
     32      13.3899      0.00000

 k-point    58 :      -0.2000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6821      0.00000

 k-point    59 :       0.0000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -5.3668      2.00000
      2      -4.5466      2.00000
      3      -3.1295      2.00000
      4      -2.7307      2.00000
      5      -1.3615      2.00000
      6      -0.9239      2.00000
      7       0.8380      2.00000
      8       1.3647      2.00000
      9       1.7096      2.00000
     10       2.2263      2.00000
     11       2.6744      2.00000
     12       2.8495      2.00000
     13       2.9419      2.00000
     14       3.5524      2.00000
     15       3.5622      2.00000
     16       4.6363      2.00000
     17       7.3854      0.00000
     18       7.7771      0.00000
     19       7.9410      0.00000
     20       8.6725      0.00000
     21       8.9828      0.00000
     22       9.2299      0.00000
     23       9.3899      0.00000
     24       9.9599      0.00000
     25      10.2084      0.00000
     26      10.2135      0.00000
     27      10.7059      0.00000
     28      10.7356      0.00000
     29      11.4632      0.00000
     30      11.8128      0.00000
     31      12.0611      0.00000
     32      12.7656      0.00000

 k-point    60 :       0.2000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000

 k-point    61 :       0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6823      0.00000

 k-point    62 :      -0.4000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -4.7533      2.00000
      2      -4.0419      2.00000
      3      -4.0419      2.00000
      4      -3.5557      2.00000
      5      -1.0263      2.00000
      6      -0.4829      2.00000
      7      -0.4829      2.00000
      8       0.3613      2.00000
      9       2.2254      2.00000
     10       2.7430      2.00000
     11       2.7430      2.00000
     12       3.5833      2.00000
     13       3.9118      2.00000
     14       3.9303      2.00000
     15       3.9303      2.00000
     16       4.6955      2.00000
     17       7.6584      0.00000
     18       7.9365      0.00000
     19       8.3170      0.00000
     20       8.3170      0.00000
     21       8.8793      0.00000
     22       8.8793      0.00000
     23       9.2103      0.00000
     24       9.2910      0.00000
     25      10.1418      0.00000
     26      10.3816      0.00000
     27      10.6090      0.00000
     28      10.6090      0.00000
     29      11.6167      0.00000
     30      11.6167      0.00000
     31      12.5190      0.00000
     32      12.6824      0.00000

 k-point    63 :      -0.2000   -0.2000    0.4000
  band No.  band energies     occupation 
      1      -5.2104      2.00000
      2      -4.4129      2.00000
      3      -3.2135      2.00000
      4      -3.2135      2.00000
      5      -1.0770      2.00000
      6      -1.0770      2.00000
      7       0.3276      2.00000
      8       1.4193      2.00000
      9       1.8404      2.00000
     10       1.8404      2.00000
     11       3.0164      2.00000
     12       3.1797      2.00000
     13       3.1797      2.00000
     14       3.6383      2.00000
     15       4.2902      2.00000
     16       4.3331      2.00000
     17       7.3882      0.00000
     18       7.9396      0.00000
     19       7.9482      0.00000
     20       7.9482      0.00000
     21       8.9298      0.00000
     22       9.6707      0.00000
     23       9.8599      0.00000
     24       9.9393      0.00000
     25       9.9393      0.00000
     26      10.4539      0.00000
     27      10.9109      0.00000
     28      11.0004      0.00000
     29      11.0596      0.00000
     30      11.0596      0.00000
     31      12.3796      0.00000
     32      12.3796      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.443  25.731   0.000   0.000   0.000   0.000   0.000   0.000
 25.731  35.905   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.182   0.000   0.000   7.793   0.000   0.000
  0.000   0.000   0.000   4.182   0.000   0.000   7.793   0.000
  0.000   0.000   0.000   0.000   4.182   0.000   0.000   7.793
  0.000   0.000   7.793   0.000   0.000  14.532   0.000   0.000
  0.000   0.000   0.000   7.793   0.000   0.000  14.532   0.000
  0.000   0.000   0.000   0.000   7.793   0.000   0.000  14.532
 total augmentation occupancy for first ion, spin component:           1
  5.893  -2.255   0.000   0.000   0.000   0.000   0.000   0.000
 -2.255   0.973   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   3.285   0.000   0.000  -0.797   0.000   0.000
  0.000   0.000   0.000   3.285   0.000   0.000  -0.797   0.000
  0.000   0.000   0.000   0.000   3.285   0.000   0.000  -0.797
  0.000   0.000  -0.797   0.000   0.000   0.201   0.000   0.000
  0.000   0.000   0.000  -0.797   0.000   0.000   0.201   0.000
  0.000   0.000   0.000   0.000  -0.797   0.000   0.000   0.201


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


    CHARGE:  cpu time    0.0440: real time    0.0441
    FORLOC:  cpu time    0.0010: real time    0.0011
    FORNL :  cpu time    0.3789: real time    0.3794
    STRESS:  cpu time    1.4868: real time    1.4886
    FORCOR:  cpu time    0.0340: real time    0.0347
    FORHAR:  cpu time    0.0120: real time    0.0111
    MIXING:  cpu time    0.0010: real time    0.0009
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.12750    13.12750    13.12750
  Ewald    -302.24709  -302.24709  -302.24709     0.00000     0.00000     0.00000
  Hartree    20.27570    20.27570    20.27570     0.00000     0.00000     0.00000
  E(xc)    -100.98572  -100.98572  -100.98572     0.00000     0.00000     0.00000
  Local    -118.74449  -118.74449  -118.74448     0.00001     0.00000     0.00000
  n-local   310.14672   310.14672   310.14672     0.00000     0.00000     0.00000
  augment   -46.44810   -46.44810   -46.44810     0.00000     0.00000     0.00000
  Kinetic   224.38014   224.38014   224.38014     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49532    -0.49532    -0.49532     0.00001     0.00000     0.00000
  in kB      -4.83555    -4.83555    -4.83556     0.00007    -0.00004    -0.00002
  external pressure =       -4.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      245.34
  volume of cell :      164.12
      direct lattice vectors                 reciprocal lattice vectors
     5.475000000  0.000000000  0.000000000     0.182648402  0.000000000  0.000000000
     0.000000000  5.475000000  0.000000000     0.000000000  0.182648402  0.000000000
     0.000000000  0.000000000  5.475000000     0.000000000  0.000000000  0.182648402

  length of vectors
     5.475000000  5.475000000  5.475000000     0.182648402  0.182648402  0.182648402


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.574E-05 0.823E-05 0.176E-04   -.213E-13 -.355E-14 -.711E-14   0.734E-05 -.284E-05 -.384E-05   -.203E-05 -.532E-05 -.134E-04
   -.286E-06 0.147E-04 0.166E-04   -.110E-13 -.341E-14 0.647E-14   0.363E-05 -.357E-05 -.516E-05   -.394E-05 -.105E-04 -.124E-04
   -.255E-04 0.101E-04 -.393E-05   -.107E-13 0.000E+00 -.711E-14   0.596E-05 -.567E-05 0.482E-05   0.192E-04 -.452E-05 -.511E-06
   0.300E-04 -.129E-04 -.150E-04   -.107E-13 -.711E-14 -.711E-14   -.882E-05 0.593E-05 0.507E-05   -.215E-04 0.708E-05 0.115E-04
   0.874E-05 -.244E-05 -.833E-05   -.107E-13 0.355E-14 -.711E-14   -.899E-05 0.864E-06 -.351E-06   0.297E-06 0.114E-05 0.886E-05
   -.137E-04 -.901E-05 -.124E-04   0.211E-13 0.370E-14 0.716E-14   0.224E-05 0.634E-05 0.307E-05   0.122E-04 0.243E-05 0.939E-05
   -.187E-04 0.212E-04 0.144E-04   0.218E-13 0.303E-14 0.682E-14   0.567E-05 -.133E-04 -.542E-05   0.142E-04 -.837E-05 -.108E-04
   0.288E-04 -.294E-04 -.962E-05   0.209E-13 0.395E-14 0.746E-14   -.937E-05 0.120E-04 0.226E-05   -.200E-04 0.179E-04 0.777E-05
 -----------------------------------------------------------------------------------------------
   0.362E-05 0.496E-06 -.574E-06   -.416E-15 0.164E-15 -.504E-15   -.233E-05 -.326E-06 0.452E-06   -.156E-05 -.154E-06 0.282E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.36875      1.36875      1.36875        -0.000001      0.000001     -0.000001
      2.73750      2.73750      0.00000         0.000000      0.000000      0.000000
      0.00000      2.73750      2.73750         0.000000      0.000000      0.000002
      2.73750      0.00000      2.73750         0.000000      0.000000      0.000000
      4.10625      1.36875      4.10625         0.000001      0.000000      0.000000
      4.10625      4.10625      1.36875         0.000001      0.000000     -0.000002
      1.36875      4.10625      4.10625         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -43.31038586 eV

  energy  without entropy=      -43.31038586  energy(sigma->0) =      -43.31038586
 


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


    POTLOK:  cpu time    0.0190: real time    0.0195


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


 writing wavefunctions
     LOOP+:  cpu time   51.1862: real time   51.5967
    4ORBIT:  cpu time    0.0000: real time    0.0000
 BZINTS: Fermi energy:  5.597023; 32.000000 electrons
         Band energy:  18.998716;  BLOECHL correction:  0.000000

 total amount of memory used by VASP on root node    40351. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       6056. kBytes
   fftplans  :        304. kBytes
   grid      :        903. kBytes
   one-center:         24. kBytes
   wavefun   :       3064. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       57.476
                            User time (sec):       56.966
                          System time (sec):        0.510
                         Elapsed time (sec):       59.933
  
                   Maximum memory used (kb):       77224.
                   Average memory used (kb):           0.
  
                          Minor page faults:        28447
                          Major page faults:            1
                 Voluntary context switches:         1524
