 vasp.5.3.5 31Mar14 (build May 28 2014 18:39:22) complex                        
  
 executed on             LinuxIFC date 2014.09.02  19:27:30
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    4 groups


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


 INCAR:
 POTCAR:   PAW_PBE Fe 06Sep2000                   
 POTCAR:    PAW_PBE S 17Jan2003                   
 POTCAR:   PAW_PBE Fe 06Sep2000                   
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.4687 eV,   43.6922 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.883; ENMIN  =  200.912 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    -.022                                                            
   RMAX   =    2.817    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   QCUT   =   -4.437; QGAM   =    8.874    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1  -.200     23  2.300                                                     
     1   .000     23  2.300                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE S 17Jan2003                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 17Jan2003                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  280.000; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.867    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   QCUT   =   -4.360; QGAM   =    8.721    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000     23  1.900                                                     
  local pseudopotential read in
  partial core-charges 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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 11.54, 23.24] = [ 37.28,151.24] Ry 
 Optimized for a Real-space Cutoff    1.53 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2     10    11.539     4.378    0.86E-05    0.15E-04    0.46E-07
   2     10    11.539    23.237    0.11E-03    0.14E-03    0.22E-06
   0     11    11.539    17.641    0.19E-04    0.14E-05    0.18E-07
   0     11    11.539    50.908    0.43E-04    0.16E-04    0.30E-06
   1     10    11.539     6.148    0.11E-04    0.38E-05    0.26E-07
   1     10    11.539     8.345    0.44E-04    0.25E-04    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry 
 Optimized for a Real-space Cutoff    1.21 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.508     5.487    0.18E-04    0.22E-05    0.47E-08
   0      8    11.508    85.627    0.96E-04    0.18E-03    0.54E-07
   1      8    11.508     3.530    0.17E-04    0.28E-04    0.21E-07
   1      8    11.508    42.714    0.18E-03    0.63E-04    0.92E-07
 PAW_PBE Fe 06Sep2000                   :
 energy of atom  1       EATOM= -594.4687
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE S 17Jan2003                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
 
 
 POSCAR: Fe16 S32                                
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.500  0.208-  19 2.27  20 2.27  17 2.27  18 2.27  21 2.27
   2  0.500  0.000  0.208-  19 2.27  20 2.27  17 2.27  18 2.27  22 2.27
   3  0.000  0.000  0.292-  26 2.27  22 2.27  21 2.27  24 2.27  23 2.27  20 2.27
   4  0.500  0.500  0.292-  25 2.27  22 2.27  21 2.27  24 2.27  23 2.27  19 2.27
   5  0.000  0.500  0.375-  23 2.27  29 2.27  26 2.27  27 2.27  28 2.27  25 2.27
   6  0.500  0.000  0.375-  24 2.27  30 2.27  26 2.27  27 2.27  28 2.27  25 2.27
   7  0.000  0.000  0.458-  28 2.27  31 2.27  32 2.27  29 2.27  30 2.27  34 2.27
   8  0.500  0.500  0.458-  27 2.27  31 2.27  32 2.27  29 2.27  30 2.27  33 2.27
   9  0.000  0.500  0.542-  37 2.27  34 2.27  33 2.27  36 2.27  35 2.27  31 2.27
  10  0.500  0.000  0.542-  38 2.27  34 2.27  33 2.27  36 2.27  35 2.27  32 2.27
  11  0.000  0.000  0.625-  36 2.27  42 2.27  38 2.27  39 2.27  40 2.27  37 2.27
  12  0.500  0.500  0.625-  35 2.27  41 2.27  38 2.27  39 2.27  40 2.27  37 2.27
  13  0.000  0.500  0.708-  39 2.27  43 2.27  44 2.27  41 2.27  42 2.27  45 2.27
  14  0.500  0.000  0.708-  40 2.27  43 2.27  44 2.27  41 2.27  42 2.27  46 2.27
  15  0.000  0.000  0.792-  45 2.27  46 2.27  47 2.27  48 2.27  44 2.27
  16  0.500  0.500  0.792-  45 2.27  46 2.27  47 2.27  48 2.27  43 2.27
  17  0.385  0.385  0.189-  19 2.16   2 2.27   1 2.27
  18  0.115  0.885  0.189-  20 2.16   2 2.27   1 2.27
  19  0.615  0.615  0.228-  17 2.16   2 2.27   1 2.27   4 2.27
  20  0.885  0.115  0.228-  18 2.16   2 2.27   1 2.27   3 2.27
  21  0.115  0.615  0.272-  23 2.16   4 2.27   3 2.27   1 2.27
  22  0.385  0.115  0.272-  24 2.16   4 2.27   3 2.27   2 2.27
  23  0.885  0.385  0.311-  21 2.16   5 2.27   3 2.27   4 2.27
  24  0.615  0.885  0.311-  22 2.16   6 2.27   3 2.27   4 2.27
  25  0.385  0.385  0.356-  27 2.16   4 2.27   6 2.27   5 2.27
  26  0.115  0.885  0.356-  28 2.16   3 2.27   6 2.27   5 2.27
  27  0.615  0.615  0.394-  25 2.16   8 2.27   5 2.27   6 2.27
  28  0.885  0.115  0.394-  26 2.16   7 2.27   5 2.27   6 2.27
  29  0.115  0.615  0.439-  31 2.16   5 2.27   8 2.27   7 2.27
  30  0.385  0.115  0.439-  32 2.16   6 2.27   8 2.27   7 2.27
  31  0.885  0.385  0.478-  29 2.16   8 2.27   7 2.27   9 2.27
  32  0.615  0.885  0.478-  30 2.16   8 2.27   7 2.27  10 2.27
  33  0.385  0.385  0.522-  35 2.16  10 2.27   9 2.27   8 2.27
  34  0.115  0.885  0.522-  36 2.16  10 2.27   9 2.27   7 2.27
  35  0.615  0.615  0.561-  33 2.16  12 2.27   9 2.27  10 2.27
  36  0.885  0.115  0.561-  34 2.16  11 2.27   9 2.27  10 2.27
  37  0.115  0.615  0.606-  39 2.16   9 2.27  12 2.27  11 2.27
  38  0.385  0.115  0.606-  40 2.16  10 2.27  12 2.27  11 2.27
  39  0.885  0.385  0.644-  37 2.16  13 2.27  11 2.27  12 2.27
  40  0.615  0.885  0.644-  38 2.16  14 2.27  11 2.27  12 2.27
  41  0.385  0.385  0.689-  43 2.16  12 2.27  14 2.27  13 2.27
  42  0.115  0.885  0.689-  44 2.16  11 2.27  14 2.27  13 2.27
  43  0.615  0.615  0.728-  41 2.16  14 2.27  13 2.27  16 2.27
  44  0.885  0.115  0.728-  42 2.16  14 2.27  13 2.27  15 2.27
  45  0.115  0.615  0.772-  47 2.16  16 2.27  15 2.27  13 2.27
  46  0.385  0.115  0.772-  48 2.16  16 2.27  15 2.27  14 2.27
  47  0.885  0.385  0.811-  45 2.16  16 2.27  15 2.27
  48  0.615  0.885  0.811-  46 2.16  16 2.27  15 2.27
 

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

 
 
 KPOINTS: Automatic kpoint scheme                 

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     13 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
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.036831  0.000000      2.000000
  0.000000  0.073663  0.000000      2.000000
  0.000000  0.000000  0.036831      2.000000
  0.000000  0.036831  0.036831      2.000000
  0.000000  0.073663  0.036831      2.000000
  0.000000 -0.073663  0.036831      2.000000
  0.000000 -0.036831  0.036831      2.000000
  0.000000  0.000000  0.073663      2.000000
  0.000000  0.036831  0.073663      2.000000
  0.000000  0.073663  0.073663      2.000000
  0.000000 -0.073663  0.073663      2.000000
  0.000000 -0.036831  0.073663      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=    236
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 441000
   max r-space proj   IRMAX =   6988   max aug-charges    IRDMAX=  16550
   dimension x,y,z NGX =    42 NGY =   42 NGZ =  250
   dimension x,y,z NGXF=    84 NGYF=   84 NGZF=  500
   support grid    NGXF=    84 NGYF=   84 NGZF=  500
   ions per type =              16  32
 NGX,Y,Z   is equivalent  to a cutoff of  12.86, 12.86, 12.76 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.72, 25.72, 25.51 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  242
 SYSTEM =  unknown system                          
 POSCAR =  Fe16 S32                                

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  10.10 10.10 60.58*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  511.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  8; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.2E-02   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.2E-01   stopping-criterion for IOM
   NSW    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    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  = 0.1406    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=  -0.674E-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 =  55.85 32.07
  Ionic Valenz
   ZVAL   =   8.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     320.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.25E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.01       135.07
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.134825  2.144508 17.521957  1.287827
  Thomas-Fermi vector in A             =   2.271529
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      T    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      3    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



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 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           76
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      520.00
  volume of cell :      960.70
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.430155000  0.000000000     0.000000000  0.184156806  0.000000000
     0.000000000  0.000000000  5.430155000     0.000000000  0.000000000  0.184156806
    32.580930000  0.000000000  0.000000000     0.030692801  0.000000000  0.000000000

  length of vectors
     5.430155000  5.430155000 32.580930000     0.184156806  0.184156806  0.030692801


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.03683136  0.00000000       0.080
   0.00000000  0.07366272  0.00000000       0.080
   0.00000000  0.00000000  0.03683136       0.080
   0.00000000  0.03683136  0.03683136       0.080
   0.00000000  0.07366272  0.03683136       0.080
   0.00000000 -0.07366272  0.03683136       0.080
   0.00000000 -0.03683136  0.03683136       0.080
   0.00000000  0.00000000  0.07366272       0.080
   0.00000000  0.03683136  0.07366272       0.080
   0.00000000  0.07366272  0.07366272       0.080
   0.00000000 -0.07366272  0.07366272       0.080
   0.00000000 -0.03683136  0.07366272       0.080
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000  0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.50000000  0.20833300
   0.50000000  0.00000000  0.20833300
   0.00000000  0.00000000  0.29166700
   0.50000000  0.50000000  0.29166700
   0.00000000  0.50000000  0.37500000
   0.50000000  0.00000000  0.37500000
   0.00000000  0.00000000  0.45833300
   0.50000000  0.50000000  0.45833300
   0.00000000  0.50000000  0.54166700
   0.50000000  0.00000000  0.54166700
   0.00000000  0.00000000  0.62500000
   0.50000000  0.50000000  0.62500000
   0.00000000  0.50000000  0.70833300
   0.50000000  0.00000000  0.70833300
   0.00000000  0.00000000  0.79166700
   0.50000000  0.50000000  0.79166700
   0.38493800  0.38493800  0.18915600
   0.11506200  0.88493800  0.18915600
   0.61506200  0.61506200  0.22751000
   0.88493800  0.11506200  0.22751000
   0.11506200  0.61506200  0.27249000
   0.38493800  0.11506200  0.27249000
   0.88493800  0.38493800  0.31084400
   0.61506200  0.88493800  0.31084400
   0.38493800  0.38493800  0.35582300
   0.11506200  0.88493800  0.35582300
   0.61506200  0.61506200  0.39417700
   0.88493800  0.11506200  0.39417700
   0.11506200  0.61506200  0.43915600
   0.38493800  0.11506200  0.43915600
   0.88493800  0.38493800  0.47751000
   0.61506200  0.88493800  0.47751000
   0.38493800  0.38493800  0.52249000
   0.11506200  0.88493800  0.52249000
   0.61506200  0.61506200  0.56084400
   0.88493800  0.11506200  0.56084400
   0.11506200  0.61506200  0.60582300
   0.38493800  0.11506200  0.60582300
   0.88493800  0.38493800  0.64417700
   0.61506200  0.88493800  0.64417700
   0.38493800  0.38493800  0.68915600
   0.11506200  0.88493800  0.68915600
   0.61506200  0.61506200  0.72751000
   0.88493800  0.11506200  0.72751000
   0.11506200  0.61506200  0.77249000
   0.38493800  0.11506200  0.77249000
   0.88493800  0.38493800  0.81084400
   0.61506200  0.88493800  0.81084400
 
 position of ions in cartesian coordinates  (Angst):
   6.78768289  0.00000000  2.71507750
   6.78768289  2.71507750  0.00000000
   9.50278211  0.00000000  0.00000000
   9.50278211  2.71507750  2.71507750
  12.21784875  0.00000000  2.71507750
  12.21784875  2.71507750  0.00000000
  14.93291539  0.00000000  0.00000000
  14.93291539  2.71507750  2.71507750
  17.64801461  0.00000000  2.71507750
  17.64801461  2.71507750  0.00000000
  20.36308125  0.00000000  0.00000000
  20.36308125  2.71507750  2.71507750
  23.07814789  0.00000000  2.71507750
  23.07814789  2.71507750  0.00000000
  25.79324711  0.00000000  0.00000000
  25.79324711  2.71507750  2.71507750
   6.16287840  2.09027301  2.09027301
   6.16287840  0.62480449  4.80535051
   7.41248738  3.33988199  3.33988199
   7.41248738  4.80535051  0.62480449
   8.87797762  0.62480449  3.33988199
   8.87797762  2.09027301  0.62480449
  10.12758660  4.80535051  2.09027301
  10.12758660  3.33988199  4.80535051
  11.59304426  2.09027301  2.09027301
  11.59304426  0.62480449  4.80535051
  12.84265324  3.33988199  3.33988199
  12.84265324  4.80535051  0.62480449
  14.30811090  0.62480449  3.33988199
  14.30811090  2.09027301  0.62480449
  15.55771988  4.80535051  2.09027301
  15.55771988  3.33988199  4.80535051
  17.02321012  2.09027301  2.09027301
  17.02321012  0.62480449  4.80535051
  18.27281910  3.33988199  3.33988199
  18.27281910  4.80535051  0.62480449
  19.73827676  0.62480449  3.33988199
  19.73827676  2.09027301  0.62480449
  20.98788574  4.80535051  2.09027301
  20.98788574  3.33988199  4.80535051
  22.45334340  2.09027301  2.09027301
  22.45334340  0.62480449  4.80535051
  23.70295238  3.33988199  3.33988199
  23.70295238  4.80535051  0.62480449
  25.16844262  0.62480449  3.33988199
  25.16844262  2.09027301  0.62480449
  26.41805160  4.80535051  2.09027301
  26.41805160  3.33988199  4.80535051
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   25853
 k-point  2 :   0.2000 0.0000 0.0000  plane waves:   25852
 k-point  3 :   0.4000 0.0000 0.0000  plane waves:   25834
 k-point  4 :   0.0000 0.2000 0.0000  plane waves:   25852
 k-point  5 :   0.2000 0.2000 0.0000  plane waves:   25876
 k-point  6 :   0.4000 0.2000 0.0000  plane waves:   25878
 k-point  7 :  -0.4000 0.2000 0.0000  plane waves:   25878
 k-point  8 :  -0.2000 0.2000 0.0000  plane waves:   25876
 k-point  9 :   0.0000 0.4000 0.0000  plane waves:   25834
 k-point 10 :   0.2000 0.4000 0.0000  plane waves:   25878
 k-point 11 :   0.4000 0.4000 0.0000  plane waves:   25900
 k-point 12 :  -0.4000 0.4000 0.0000  plane waves:   25900
 k-point 13 :  -0.2000 0.4000 0.0000  plane waves:   25878

 maximum and minimum number of plane-waves per node :      3264     3188

 maximum number of plane-waves:     25900
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   60
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -60

 NGX is ok and might be reduce to  42
 NGY is ok and might be reduce to  42
 NGZ is ok and might be reduce to 242

 real space projection operators:
  total allocation   :      21817.81 KBytes
  max/ min on nodes  :       3254.12       2539.56


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


 total amount of memory used by VASP on root node   142345. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       9711. kBytes
   fftplans  :       5999. kBytes
   grid      :      15160. kBytes
   one-center:        186. kBytes
   wavefun   :      81289. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ =121
  (NGX  = 84   NGY  = 84   NGZ  =500)
  gives a total of  53361 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     320.0000000 magnetization      83.2000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1206
 Maximum index for augmentation-charges          782 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.180
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 8

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


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


    POTLOK:  cpu time    0.65: real time    0.70
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   61.15: real time   61.70
       DOS:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   61.86: real time   62.46

 eigenvalue-minimisations  : 12304
 total energy-change (2. order) : 0.3348452E+04  (-0.1282343E+05)
 number of electron     320.0000000 magnetization      83.2000000
 augmentation part      320.0000000 magnetization      83.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97700.36610868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       503.01999190
  PAW double counting   =     10806.80055862   -10827.60332916
  entropy T*S    EENTRO =        -0.02378001
  eigenvalues    EBANDS =      3121.80206829
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      3348.45246645 eV

  energy without entropy =     3348.47624646  energy(sigma->0) =     3348.46435645


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




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


     EDDAV:  cpu time   63.40: real time   63.91
       DOS:  cpu time    0.03: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   63.55: real time   64.08

 eigenvalue-minimisations  : 12588
 total energy-change (2. order) :-0.3040224E+04  (-0.2808489E+04)
 number of electron     320.0000000 magnetization      83.2000000
 augmentation part      320.0000000 magnetization      83.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97700.36610868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       503.01999190
  PAW double counting   =     10806.80055862   -10827.60332916
  entropy T*S    EENTRO =        -0.03181330
  eigenvalues    EBANDS =        81.58597745
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =       308.22834231 eV

  energy without entropy =      308.26015561  energy(sigma->0) =      308.24424896


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




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


     EDDAV:  cpu time   70.41: real time   70.82
       DOS:  cpu time    0.04: real time    0.08
    --------------------------------------------
      LOOP:  cpu time   70.57: real time   71.04

 eigenvalue-minimisations  : 14764
 total energy-change (2. order) :-0.5416752E+03  (-0.4924779E+03)
 number of electron     320.0000000 magnetization      83.2000000
 augmentation part      320.0000000 magnetization      83.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97700.36610868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       503.01999190
  PAW double counting   =     10806.80055862   -10827.60332916
  entropy T*S    EENTRO =        -0.05920887
  eigenvalues    EBANDS =      -460.06180813
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -233.44683884 eV

  energy without entropy =     -233.38762997  energy(sigma->0) =     -233.41723440


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




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


     EDDAV:  cpu time   76.92: real time   77.45
       DOS:  cpu time    0.06: real time    0.12
    --------------------------------------------
      LOOP:  cpu time   77.00: real time   77.63

 eigenvalue-minimisations  : 15800
 total energy-change (2. order) :-0.5401163E+02  (-0.5181178E+02)
 number of electron     320.0000000 magnetization      83.2000000
 augmentation part      320.0000000 magnetization      83.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97700.36610868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       503.01999190
  PAW double counting   =     10806.80055862   -10827.60332916
  entropy T*S    EENTRO =        -0.05967022
  eigenvalues    EBANDS =      -514.07297228
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -287.45846433 eV

  energy without entropy =     -287.39879412  energy(sigma->0) =     -287.42862922


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




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


     EDDAV:  cpu time   79.89: real time   80.26
       DOS:  cpu time    0.01: real time    0.02
    CHARGE:  cpu time    2.63: real time    2.64
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   82.63: real time   83.04

 eigenvalue-minimisations  : 17672
 total energy-change (2. order) :-0.2337778E+01  (-0.2329544E+01)
 number of electron     319.9999950 magnetization      80.9285797
 augmentation part       23.3147565 magnetization      66.6706949

 Broyden mixing:
  rms(total) = 0.54528E+01    rms(broyden)= 0.54526E+01
  rms(prec ) = 0.56508E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97700.36610868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       503.01999190
  PAW double counting   =     10806.80055862   -10827.60332916
  entropy T*S    EENTRO =        -0.05977488
  eigenvalues    EBANDS =      -516.41064588
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -289.79624259 eV

  energy without entropy =     -289.73646772  energy(sigma->0) =     -289.76635516


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




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


    POTLOK:  cpu time    0.37: real time    0.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.31: real time   11.36
  RMM-DIIS:  cpu time   31.57: real time   31.70
    ORTHCH:  cpu time    2.14: real time    2.21
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.26: real time    2.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.69: real time   47.97

 eigenvalue-minimisations  : 12284
 total energy-change (2. order) :-0.1129634E+03  (-0.7617902E+02)
 number of electron     319.9999905 magnetization      79.7833984
 augmentation part       76.1353173 magnetization      74.5130403

 Broyden mixing:
  rms(total) = 0.11059E+02    rms(broyden)= 0.11059E+02
  rms(prec ) = 0.11644E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2152
  0.2152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97412.11109296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       490.79164144
  PAW double counting   =     10454.97411095   -10411.16846917
  entropy T*S    EENTRO =        -0.03645351
  eigenvalues    EBANDS =      -970.03246990
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -402.75966767 eV

  energy without entropy =     -402.72321416  energy(sigma->0) =     -402.74144091


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




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


    POTLOK:  cpu time    0.39: real time    0.39
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time   10.96: real time   11.07
  RMM-DIIS:  cpu time   32.28: real time   32.45
    ORTHCH:  cpu time    2.18: real time    2.22
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.23: real time    2.24
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.10: real time   48.43

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) : 0.1250992E+03  (-0.1265133E+02)
 number of electron     319.9999934 magnetization      79.3160324
 augmentation part       44.2594427 magnetization      67.3706233

 Broyden mixing:
  rms(total) = 0.62272E+01    rms(broyden)= 0.62270E+01
  rms(prec ) = 0.79743E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3076
  0.3076  0.3076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97379.02300684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.97094440
  PAW double counting   =     11086.43097022   -11102.91008011
  entropy T*S    EENTRO =        -0.05081461
  eigenvalues    EBANDS =      -822.90151128
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -277.66043274 eV

  energy without entropy =     -277.60961813  energy(sigma->0) =     -277.63502543


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




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


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.77: real time   10.83
  RMM-DIIS:  cpu time   31.56: real time   31.73
    ORTHCH:  cpu time    2.15: real time    2.21
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.27: real time    2.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.16: real time   47.45

 eigenvalue-minimisations  : 12274
 total energy-change (2. order) :-0.1084807E+02  (-0.1538386E+01)
 number of electron     319.9999937 magnetization      77.1137203
 augmentation part       41.5541577 magnetization      63.7064096

 Broyden mixing:
  rms(total) = 0.79550E+01    rms(broyden)= 0.79547E+01
  rms(prec ) = 0.96372E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4272
  0.8888  0.3288  0.0640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97711.63803835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       495.86179743
  PAW double counting   =     11189.26805388   -11212.31419010
  entropy T*S    EENTRO =        -0.03319174
  eigenvalues    EBANDS =      -494.47599703
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -288.50850043 eV

  energy without entropy =     -288.47530870  energy(sigma->0) =     -288.49190456


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




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


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.29: real time   11.33
  RMM-DIIS:  cpu time   32.15: real time   32.24
    ORTHCH:  cpu time    2.18: real time    2.20
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.21: real time    2.23
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.23: real time   48.41

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) : 0.2771135E+02  (-0.1650597E+01)
 number of electron     319.9999942 magnetization      76.4267480
 augmentation part       42.7620952 magnetization      66.4882377

 Broyden mixing:
  rms(total) = 0.54956E+01    rms(broyden)= 0.54954E+01
  rms(prec ) = 0.64660E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3783
  0.9846  0.3319  0.0775  0.1193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97722.89552027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       498.11525785
  PAW double counting   =     11466.18133206   -11500.52928178
  entropy T*S    EENTRO =        -0.01498777
  eigenvalues    EBANDS =      -446.47701761
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -260.79715203 eV

  energy without entropy =     -260.78216425  energy(sigma->0) =     -260.78965814


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




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


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   13.93: real time   14.10
  RMM-DIIS:  cpu time   32.23: real time   32.37
    ORTHCH:  cpu time    2.21: real time    2.22
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.28: real time    2.29
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   51.06: real time   51.38

 eigenvalue-minimisations  : 12378
 total energy-change (2. order) : 0.1311252E+02  (-0.4457647E+00)
 number of electron     319.9999942 magnetization      75.5334741
 augmentation part       42.0322255 magnetization      67.6531971

 Broyden mixing:
  rms(total) = 0.38175E+01    rms(broyden)= 0.38174E+01
  rms(prec ) = 0.45804E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3924
  1.2018  0.3415  0.2329  0.0698  0.1162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97719.43169860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       498.80659336
  PAW double counting   =     11538.46926023   -11575.10549526
  entropy T*S    EENTRO =        -0.05648878
  eigenvalues    EBANDS =      -435.18986790
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -247.68463147 eV

  energy without entropy =     -247.62814269  energy(sigma->0) =     -247.65638708


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




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


    POTLOK:  cpu time    0.40: real time    0.40
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.62: real time   10.65
  RMM-DIIS:  cpu time   34.44: real time   34.54
    ORTHCH:  cpu time    2.22: real time    2.26
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.48: real time    2.49
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   50.21: real time   50.39

 eigenvalue-minimisations  : 13475
 total energy-change (2. order) : 0.4823221E+01  (-0.9791314E-01)
 number of electron     319.9999944 magnetization      79.4399699
 augmentation part       42.2308031 magnetization      74.5897324

 Broyden mixing:
  rms(total) = 0.35122E+01    rms(broyden)= 0.35122E+01
  rms(prec ) = 0.38982E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3277
  1.1962  0.3417  0.2362  0.0699  0.1157  0.0066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97698.82641684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       499.22037933
  PAW double counting   =     11617.36852190   -11655.27941194
  entropy T*S    EENTRO =        -0.05901857
  eigenvalues    EBANDS =      -450.10852958
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -242.86141023 eV

  energy without entropy =     -242.80239166  energy(sigma->0) =     -242.83190095


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




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


    POTLOK:  cpu time    0.38: real time    0.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.81: real time   10.84
  RMM-DIIS:  cpu time   33.81: real time   33.92
    ORTHCH:  cpu time    2.30: real time    2.33
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.25: real time    2.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   49.60: real time   49.77

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) :-0.2959075E+02  (-0.1055787E+01)
 number of electron     319.9999939 magnetization      80.8678557
 augmentation part       40.6764885 magnetization      67.3451885

 Broyden mixing:
  rms(total) = 0.60022E+01    rms(broyden)= 0.60019E+01
  rms(prec ) = 0.80787E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3119
  1.1694  0.3430  0.2381  0.1426  0.1269  0.0715  0.0918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97646.97289096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       498.18327011
  PAW double counting   =     11343.11963023   -11379.62472184
  entropy T*S    EENTRO =        -0.03263314
  eigenvalues    EBANDS =      -531.94787755
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -272.45215766 eV

  energy without entropy =     -272.41952452  energy(sigma->0) =     -272.43584109


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




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


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.87: real time   10.94
  RMM-DIIS:  cpu time   32.33: real time   32.42
    ORTHCH:  cpu time    2.29: real time    2.45
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.35: real time    2.36
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.25: real time   48.57

 eigenvalue-minimisations  : 12358
 total energy-change (2. order) : 0.1351565E+02  (-0.3926528E+00)
 number of electron     319.9999941 magnetization      81.7598394
 augmentation part       41.2955751 magnetization      71.9722621

 Broyden mixing:
  rms(total) = 0.51382E+01    rms(broyden)= 0.51378E+01
  rms(prec ) = 0.63341E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2990
  1.1611  0.2650  0.3421  0.2091  0.2091  0.0710  0.1053  0.0293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97614.50251499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       499.57239627
  PAW double counting   =     11253.77626040   -11289.20824759
  entropy T*S    EENTRO =        -0.04008715
  eigenvalues    EBANDS =      -553.35737996
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -258.93650754 eV

  energy without entropy =     -258.89642039  energy(sigma->0) =     -258.91646396


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




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


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.44: real time   11.54
  RMM-DIIS:  cpu time   31.98: real time   32.13
    ORTHCH:  cpu time    2.28: real time    2.37
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.29: real time    2.30
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.40: real time   48.75

 eigenvalue-minimisations  : 12279
 total energy-change (2. order) : 0.6961335E+01  (-0.2627123E+00)
 number of electron     319.9999937 magnetization      83.9494025
 augmentation part       41.3007314 magnetization      75.6574589

 Broyden mixing:
  rms(total) = 0.36589E+01    rms(broyden)= 0.36588E+01
  rms(prec ) = 0.39057E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3555
  1.2022  0.7390  0.3316  0.3120  0.3120  0.1070  0.0706  0.0877  0.0375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97592.72705956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       500.78132561
  PAW double counting   =     11220.96031798   -11257.57295931
  entropy T*S    EENTRO =        -0.07706166
  eigenvalues    EBANDS =      -568.16280068
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -251.97517213 eV

  energy without entropy =     -251.89811047  energy(sigma->0) =     -251.93664130


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




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


    POTLOK:  cpu time    0.54: real time    0.54
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.91: real time   10.96
  RMM-DIIS:  cpu time   31.89: real time   31.98
    ORTHCH:  cpu time    2.38: real time    2.50
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.34: real time    2.34
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.09: real time   48.37

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) :-0.1233739E+01  (-0.2308725E+00)
 number of electron     319.9999937 magnetization      85.7081681
 augmentation part       40.5067218 magnetization      76.0987780

 Broyden mixing:
  rms(total) = 0.38094E+01    rms(broyden)= 0.38093E+01
  rms(prec ) = 0.39206E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3519
  1.1977  0.9521  0.3301  0.3105  0.3105  0.0709  0.1057  0.1057  0.1000  0.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97590.87632326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       505.55509351
  PAW double counting   =     11224.32570449   -11266.67248885
  entropy T*S    EENTRO =        -0.07875483
  eigenvalues    EBANDS =      -570.28520797
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -253.20891143 eV

  energy without entropy =     -253.13015659  energy(sigma->0) =     -253.16953401


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




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


    POTLOK:  cpu time    0.35: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.07: real time   11.16
  RMM-DIIS:  cpu time   31.87: real time   31.97
    ORTHCH:  cpu time    2.28: real time    2.32
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.24: real time    2.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.86: real time   48.10

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) :-0.2645686E+01  (-0.3206948E+00)
 number of electron     319.9999937 magnetization      89.7810927
 augmentation part       40.1827305 magnetization      79.1245002

 Broyden mixing:
  rms(total) = 0.43621E+01    rms(broyden)= 0.43620E+01
  rms(prec ) = 0.47417E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3189
  1.1862  0.4621  0.4621  0.3298  0.3331  0.3331  0.0708  0.1053  0.0943  0.0943
  0.0365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97599.01162768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       509.70004747
  PAW double counting   =     11200.49534411   -11246.12666772
  entropy T*S    EENTRO =        -0.06144105
  eigenvalues    EBANDS =      -565.67331765
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -255.85459702 eV

  energy without entropy =     -255.79315597  energy(sigma->0) =     -255.82387650


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




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


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.31: real time   11.35
  RMM-DIIS:  cpu time   32.15: real time   32.29
    ORTHCH:  cpu time    2.36: real time    2.38
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.29: real time    2.30
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.53: real time   48.73

 eigenvalue-minimisations  : 12284
 total energy-change (2. order) : 0.3385283E+01  (-0.5522715E+00)
 number of electron     319.9999936 magnetization      91.1923718
 augmentation part       39.8525037 magnetization      78.7852883

 Broyden mixing:
  rms(total) = 0.48235E+01    rms(broyden)= 0.48234E+01
  rms(prec ) = 0.50527E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3126
  1.1814  0.5557  0.5557  0.3340  0.3340  0.3298  0.0708  0.1035  0.1035  0.0995
  0.0367  0.0465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97580.59066776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       522.88359141
  PAW double counting   =     11173.14613593   -11227.04795703
  entropy T*S    EENTRO =        -0.06379188
  eigenvalues    EBANDS =      -585.61968994
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -252.46931378 eV

  energy without entropy =     -252.40552190  energy(sigma->0) =     -252.43741784


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.09: real time   11.14
  RMM-DIIS:  cpu time   32.57: real time   32.69
    ORTHCH:  cpu time    2.19: real time    2.22
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.31: real time    2.33
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.57: real time   48.77

 eigenvalue-minimisations  : 12414
 total energy-change (2. order) : 0.3453873E+01  (-0.1562026E+00)
 number of electron     319.9999935 magnetization      92.2900846
 augmentation part       39.7700331 magnetization      79.8071771

 Broyden mixing:
  rms(total) = 0.45989E+01    rms(broyden)= 0.45989E+01
  rms(prec ) = 0.48787E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3521
  1.1794  0.8312  0.8312  0.3414  0.3414  0.3313  0.2260  0.1108  0.1066  0.0708
  0.0852  0.0852  0.0366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97566.80740620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       528.03898043
  PAW double counting   =     11167.52449145   -11224.29361730
  entropy T*S    EENTRO =        -0.05781816
  eigenvalues    EBANDS =      -598.24313658
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -249.01544087 eV

  energy without entropy =     -248.95762271  energy(sigma->0) =     -248.98653179


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.88: real time   10.91
  RMM-DIIS:  cpu time   35.29: real time   35.40
    ORTHCH:  cpu time    2.31: real time    2.32
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.44: real time    2.45
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   51.33: real time   51.50

 eigenvalue-minimisations  : 12761
 total energy-change (2. order) : 0.1342647E+01  (-0.7500040E-01)
 number of electron     319.9999934 magnetization      93.7353428
 augmentation part       39.9046100 magnetization      80.8557880

 Broyden mixing:
  rms(total) = 0.48070E+01    rms(broyden)= 0.48070E+01
  rms(prec ) = 0.50024E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3525
  1.1833  0.9460  0.9460  0.3496  0.3496  0.3322  0.2350  0.1260  0.1059  0.0940
  0.0940  0.0366  0.0708  0.0656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97556.75328554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       531.19255357
  PAW double counting   =     11157.23406987   -11215.76081284
  entropy T*S    EENTRO =        -0.05269552
  eigenvalues    EBANDS =      -608.35568905
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -247.67279402 eV

  energy without entropy =     -247.62009850  energy(sigma->0) =     -247.64644626


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.92: real time   10.96
  RMM-DIIS:  cpu time   31.94: real time   32.03
    ORTHCH:  cpu time    2.25: real time    2.31
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.29: real time    2.29
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.82: real time   48.01

 eigenvalue-minimisations  : 12284
 total energy-change (2. order) : 0.2676683E+01  (-0.4893594E-01)
 number of electron     319.9999934 magnetization      93.1519036
 augmentation part       40.0846245 magnetization      79.7478398

 Broyden mixing:
  rms(total) = 0.47215E+01    rms(broyden)= 0.47215E+01
  rms(prec ) = 0.48953E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4465
  1.4749  1.4749  1.1405  0.4700  0.4700  0.3744  0.3744  0.3262  0.1228  0.0366
  0.1076  0.0707  0.0888  0.0888  0.0770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97548.44411933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       535.42965960
  PAW double counting   =     11133.21788834   -11193.62725231
  entropy T*S    EENTRO =        -0.05961191
  eigenvalues    EBANDS =      -616.33574044
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -244.99611057 eV

  energy without entropy =     -244.93649865  energy(sigma->0) =     -244.96630461


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.01: real time   11.07
  RMM-DIIS:  cpu time   32.26: real time   32.42
    ORTHCH:  cpu time    2.16: real time    2.24
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.26: real time    2.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.11: real time   48.42

 eigenvalue-minimisations  : 12270
 total energy-change (2. order) :-0.1396136E+01  (-0.1943816E-01)
 number of electron     319.9999934 magnetization      91.6519935
 augmentation part       40.1470464 magnetization      78.6892278

 Broyden mixing:
  rms(total) = 0.48361E+01    rms(broyden)= 0.48361E+01
  rms(prec ) = 0.50477E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4997
  1.9472  1.9472  1.1283  0.5599  0.5599  0.4126  0.4126  0.3259  0.1308  0.0366
  0.1078  0.1078  0.0707  0.0869  0.0869  0.0742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97554.44824859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       534.12380996
  PAW double counting   =     11134.55818838   -11194.04715858
  entropy T*S    EENTRO =        -0.06138236
  eigenvalues    EBANDS =      -611.34052045
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -246.39224615 eV

  energy without entropy =     -246.33086379  energy(sigma->0) =     -246.36155497


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.08: real time   11.12
  RMM-DIIS:  cpu time   31.96: real time   32.06
    ORTHCH:  cpu time    2.23: real time    2.28
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.31: real time    2.31
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.99: real time   48.18

 eigenvalue-minimisations  : 12270
 total energy-change (2. order) :-0.1451965E+01  (-0.1729080E-01)
 number of electron     319.9999934 magnetization      90.8751813
 augmentation part       39.9094867 magnetization      78.3050037

 Broyden mixing:
  rms(total) = 0.47550E+01    rms(broyden)= 0.47550E+01
  rms(prec ) = 0.49813E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5212
  2.2417  2.2417  1.1213  0.5985  0.5985  0.4135  0.4135  0.3256  0.1647  0.1647
  0.0366  0.1094  0.1094  0.0707  0.0870  0.0870  0.0762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97561.15381531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       531.40203829
  PAW double counting   =     11145.89742341   -11203.39084075
  entropy T*S    EENTRO =        -0.06008478
  eigenvalues    EBANDS =      -605.36199733
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -247.84421099 eV

  energy without entropy =     -247.78412621  energy(sigma->0) =     -247.81416860


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.11: real time   11.16
  RMM-DIIS:  cpu time   32.00: real time   32.17
    ORTHCH:  cpu time    2.15: real time    2.19
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.30: real time    2.31
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.97: real time   48.24

 eigenvalue-minimisations  : 12230
 total energy-change (2. order) :-0.8300285E+00  (-0.1218839E-01)
 number of electron     319.9999934 magnetization      89.1077594
 augmentation part       39.8714196 magnetization      76.7789763

 Broyden mixing:
  rms(total) = 0.47131E+01    rms(broyden)= 0.47131E+01
  rms(prec ) = 0.49380E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5500
  2.5570  2.5570  1.1262  0.6646  0.6646  0.4250  0.4250  0.3307  0.3307  0.1512
  0.0366  0.1138  0.1096  0.0707  0.0751  0.0885  0.0885  0.0843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97564.32337999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       529.97818467
  PAW double counting   =     11152.13825609   -11208.66881516
  entropy T*S    EENTRO =        -0.06004708
  eigenvalues    EBANDS =      -602.56150353
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -248.67423950 eV

  energy without entropy =     -248.61419242  energy(sigma->0) =     -248.64421596


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.21: real time   11.28
  RMM-DIIS:  cpu time   31.61: real time   31.76
    ORTHCH:  cpu time    2.23: real time    2.24
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.27: real time    2.35
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.73: real time   48.05

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) :-0.2098869E+01  (-0.2336597E-01)
 number of electron     319.9999934 magnetization      87.2340332
 augmentation part       39.7541299 magnetization      75.4370736

 Broyden mixing:
  rms(total) = 0.46614E+01    rms(broyden)= 0.46614E+01
  rms(prec ) = 0.49176E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5837
  2.9437  2.9437  1.1411  0.7181  0.7181  0.4329  0.4329  0.3220  0.3149  0.3149
  0.1407  0.0366  0.1117  0.1086  0.0707  0.0758  0.0893  0.0893  0.0860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97576.85053569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       527.17632933
  PAW double counting   =     11168.83909540   -11223.68435739
  entropy T*S    EENTRO =        -0.05871009
  eigenvalues    EBANDS =      -591.01799556
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -250.77310851 eV

  energy without entropy =     -250.71439842  energy(sigma->0) =     -250.74375346


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.02: real time   11.07
  RMM-DIIS:  cpu time   31.98: real time   32.08
    ORTHCH:  cpu time    2.73: real time    2.73
       DOS:  cpu time    0.03: real time    0.03
    CHARGE:  cpu time    2.55: real time    2.56
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.71: real time   48.89

 eigenvalue-minimisations  : 12271
 total energy-change (2. order) :-0.1791953E+01  (-0.3713007E-01)
 number of electron     319.9999933 magnetization      81.4079948
 augmentation part       39.6833873 magnetization      70.0658367

 Broyden mixing:
  rms(total) = 0.46587E+01    rms(broyden)= 0.46587E+01
  rms(prec ) = 0.49326E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  3.4546  3.4546  1.1704  0.8307  0.8307  0.4990  0.4990  0.4420  0.4420  0.3255
  0.1415  0.0366  0.1122  0.1051  0.1051  0.0707  0.0756  0.0886  0.0864  0.0864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97584.78590520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       524.37081456
  PAW double counting   =     11188.28981251   -11241.38622954
  entropy T*S    EENTRO =        -0.05977985
  eigenvalues    EBANDS =      -583.81683916
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -252.56506119 eV

  energy without entropy =     -252.50528133  energy(sigma->0) =     -252.53517126


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.45: real time    0.55
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.20: real time   11.25
  RMM-DIIS:  cpu time   32.16: real time   32.29
    ORTHCH:  cpu time    2.16: real time    2.24
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.29: real time    2.29
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.32: real time   48.69

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) :-0.4491736E+01  (-0.1181431E+00)
 number of electron     319.9999934 magnetization      77.5349334
 augmentation part       39.6080183 magnetization      67.8955576

 Broyden mixing:
  rms(total) = 0.45098E+01    rms(broyden)= 0.45097E+01
  rms(prec ) = 0.47876E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  3.7334  3.7334  1.1954  0.8546  0.8546  0.5182  0.5182  0.4463  0.4463  0.3253
  0.1592  0.1592  0.0366  0.1161  0.0707  0.1075  0.1038  0.0757  0.0900  0.0856
  0.0856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97594.77853788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       516.55179038
  PAW double counting   =     11252.67765043   -11300.77234972
  entropy T*S    EENTRO =        -0.06312824
  eigenvalues    EBANDS =      -575.49528761
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -257.05679715 eV

  energy without entropy =     -256.99366891  energy(sigma->0) =     -257.02523303


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.30: real time   11.35
  RMM-DIIS:  cpu time   31.79: real time   31.93
    ORTHCH:  cpu time    2.13: real time    2.26
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.27: real time    2.28
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.91: real time   48.25

 eigenvalue-minimisations  : 12279
 total energy-change (2. order) :-0.2581805E+01  (-0.9716081E-01)
 number of electron     319.9999934 magnetization      74.0605878
 augmentation part       39.4584321 magnetization      65.4311564

 Broyden mixing:
  rms(total) = 0.43516E+01    rms(broyden)= 0.43515E+01
  rms(prec ) = 0.46715E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  3.9565  3.9565  1.2329  0.8626  0.8626  0.5496  0.5496  0.4420  0.4420  0.3162
  0.3162  0.1502  0.0366  0.1298  0.0707  0.1112  0.1047  0.1047  0.0756  0.0895
  0.0855  0.0855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97610.48393124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       512.33900311
  PAW double counting   =     11295.03926090   -11340.07134623
  entropy T*S    EENTRO =        -0.06084523
  eigenvalues    EBANDS =      -561.22380848
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -259.63860170 eV

  energy without entropy =     -259.57775646  energy(sigma->0) =     -259.60817908


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.04: real time   11.12
  RMM-DIIS:  cpu time   34.05: real time   34.38
    ORTHCH:  cpu time    2.16: real time    2.23
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.36: real time    2.37
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   50.03: real time   50.53

 eigenvalue-minimisations  : 12317
 total energy-change (2. order) :-0.1262843E+01  (-0.6455117E-01)
 number of electron     319.9999935 magnetization      70.2480532
 augmentation part       39.4201419 magnetization      62.7689909

 Broyden mixing:
  rms(total) = 0.41849E+01    rms(broyden)= 0.41849E+01
  rms(prec ) = 0.44245E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  4.2062  4.2062  1.2883  0.8824  0.8824  0.5816  0.5816  0.4349  0.4349  0.3239
  0.3367  0.3367  0.0366  0.1421  0.1265  0.1161  0.0707  0.1077  0.1021  0.0756
  0.0899  0.0857  0.0857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97630.10067945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       509.50776840
  PAW double counting   =     11336.27086330   -11378.84009592
  entropy T*S    EENTRO =        -0.05767230
  eigenvalues    EBANDS =      -542.50469390
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -260.90144438 eV

  energy without entropy =     -260.84377208  energy(sigma->0) =     -260.87260823


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.09: real time   11.13
  RMM-DIIS:  cpu time   31.78: real time   31.90
    ORTHCH:  cpu time    2.03: real time    2.06
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.31: real time    2.32
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.63: real time   47.82

 eigenvalue-minimisations  : 12322
 total energy-change (2. order) :-0.1163172E+01  (-0.6708665E-01)
 number of electron     319.9999936 magnetization      66.9373970
 augmentation part       39.4214348 magnetization      60.3285235

 Broyden mixing:
  rms(total) = 0.40029E+01    rms(broyden)= 0.40028E+01
  rms(prec ) = 0.42201E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  4.3647  4.3647  1.3312  0.8771  0.8771  0.6154  0.6154  0.4573  0.4573  0.4224
  0.4224  0.3254  0.1639  0.1476  0.0366  0.1217  0.0707  0.1117  0.1074  0.1019
  0.0756  0.0899  0.0856  0.0856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97643.49990202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.60981751
  PAW double counting   =     11383.23872685   -11423.18924419
  entropy T*S    EENTRO =        -0.04725513
  eigenvalues    EBANDS =      -529.99982500
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -262.06461649 eV

  energy without entropy =     -262.01736136  energy(sigma->0) =     -262.04098892


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.09: real time   11.24
  RMM-DIIS:  cpu time   33.74: real time   33.88
    ORTHCH:  cpu time    2.30: real time    2.31
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.36: real time    2.37
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   49.90: real time   50.22

 eigenvalue-minimisations  : 12301
 total energy-change (2. order) :-0.7796726E+00  (-0.6262238E-01)
 number of electron     319.9999936 magnetization      62.8704202
 augmentation part       39.3779970 magnetization      56.5134885

 Broyden mixing:
  rms(total) = 0.37083E+01    rms(broyden)= 0.37082E+01
  rms(prec ) = 0.39487E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  4.5932  4.5932  1.3400  0.9279  0.9279  0.7304  0.7304  0.5066  0.5066  0.4669
  0.4669  0.3243  0.3082  0.0366  0.1437  0.1385  0.0707  0.1152  0.1136  0.1070
  0.1032  0.0756  0.0899  0.0857  0.0857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97647.73690316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       503.99379925
  PAW double counting   =     11423.84486331   -11461.66629842
  entropy T*S    EENTRO =        -0.04412623
  eigenvalues    EBANDS =      -526.05868936
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -262.84428912 eV

  energy without entropy =     -262.80016289  energy(sigma->0) =     -262.82222601


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.41
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.98: real time   11.02
  RMM-DIIS:  cpu time   31.82: real time   31.91
    ORTHCH:  cpu time    2.14: real time    2.20
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.35: real time    2.36
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.73: real time   47.96

 eigenvalue-minimisations  : 12277
 total energy-change (2. order) :-0.1436991E+01  (-0.1275460E+00)
 number of electron     319.9999938 magnetization      57.7574062
 augmentation part       39.4681681 magnetization      51.9826955

 Broyden mixing:
  rms(total) = 0.37231E+01    rms(broyden)= 0.37230E+01
  rms(prec ) = 0.38646E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  4.8239  4.8239  1.3022  1.0431  1.0431  0.7726  0.7726  0.5272  0.5272  0.4901
  0.4901  0.3712  0.3265  0.0366  0.1534  0.1457  0.1275  0.0707  0.1148  0.0756
  0.0856  0.0856  0.0899  0.1072  0.1024  0.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97654.49432094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       501.21373163
  PAW double counting   =     11468.98105924   -11504.55706885
  entropy T*S    EENTRO =        -0.03814952
  eigenvalues    EBANDS =      -520.20959742
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -264.28128038 eV

  energy without entropy =     -264.24313085  energy(sigma->0) =     -264.26220562


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.09: real time   11.18
  RMM-DIIS:  cpu time   31.84: real time   31.98
    ORTHCH:  cpu time    2.21: real time    2.26
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.35: real time    2.37
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   47.91: real time   48.20

 eigenvalue-minimisations  : 12283
 total energy-change (2. order) :-0.8449163E+00  (-0.1368208E+00)
 number of electron     319.9999938 magnetization      53.8942952
 augmentation part       39.4446125 magnetization      49.0654729

 Broyden mixing:
  rms(total) = 0.32612E+01    rms(broyden)= 0.32611E+01
  rms(prec ) = 0.34810E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7136
  4.9121  4.9121  1.2911  1.1060  1.1060  0.8016  0.8016  0.5467  0.5467  0.4851
  0.4851  0.3893  0.3274  0.2787  0.0366  0.1445  0.0707  0.1326  0.0756  0.1260
  0.0856  0.0856  0.0899  0.1148  0.1017  0.1065  0.1065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97672.50490711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       498.33373391
  PAW double counting   =     11518.77927001   -11551.53828900
  entropy T*S    EENTRO =        -0.04604784
  eigenvalues    EBANDS =      -502.97302218
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -265.12619673 eV

  energy without entropy =     -265.08014889  energy(sigma->0) =     -265.10317281


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.17: real time   11.27
  RMM-DIIS:  cpu time   32.40: real time   32.52
    ORTHCH:  cpu time    2.14: real time    2.15
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.29: real time    2.29
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.43: real time   48.67

 eigenvalue-minimisations  : 12421
 total energy-change (2. order) :-0.9212672E+00  (-0.9627550E-01)
 number of electron     319.9999940 magnetization      51.3657338
 augmentation part       39.3480181 magnetization      46.9273851

 Broyden mixing:
  rms(total) = 0.31957E+01    rms(broyden)= 0.31957E+01
  rms(prec ) = 0.32913E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  4.9418  4.9418  1.2944  1.1628  1.1628  0.8162  0.8162  0.5663  0.5663  0.4830
  0.4830  0.3821  0.3575  0.3229  0.0366  0.1516  0.1464  0.0707  0.1291  0.0756
  0.0856  0.0856  0.0899  0.1101  0.1101  0.1080  0.1080  0.1005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97685.20308653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       496.26728025
  PAW double counting   =     11558.40459429   -11589.13445591
  entropy T*S    EENTRO =        -0.04661598
  eigenvalues    EBANDS =      -491.15824556
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -266.04746395 eV

  energy without entropy =     -266.00084797  energy(sigma->0) =     -266.02415596


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.41: real time    0.44
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.99: real time   11.05
  RMM-DIIS:  cpu time   32.15: real time   32.25
    ORTHCH:  cpu time    2.20: real time    2.23
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.31: real time    2.32
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.12: real time   48.36

 eigenvalue-minimisations  : 12328
 total energy-change (2. order) :-0.3003023E+00  (-0.5864622E-01)
 number of electron     319.9999941 magnetization      48.8344371
 augmentation part       39.2928212 magnetization      44.9926340

 Broyden mixing:
  rms(total) = 0.30425E+01    rms(broyden)= 0.30424E+01
  rms(prec ) = 0.32000E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7086
  4.9616  4.9616  1.3250  1.3250  1.3007  0.8314  0.8314  0.5776  0.5776  0.4661
  0.4661  0.4466  0.4466  0.3226  0.3226  0.0366  0.1476  0.1330  0.1330  0.0707
  0.0756  0.1139  0.1088  0.1088  0.0856  0.0856  0.0899  0.1016  0.0967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97694.84100379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       494.88923041
  PAW double counting   =     11585.38475238   -11614.80072874
  entropy T*S    EENTRO =        -0.05802382
  eigenvalues    EBANDS =      -481.74505816
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -266.34776623 eV

  energy without entropy =     -266.28974242  energy(sigma->0) =     -266.31875433


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.99: real time   11.02
  RMM-DIIS:  cpu time   33.22: real time   33.31
    ORTHCH:  cpu time    2.06: real time    2.07
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.30: real time    2.30
    MIXING:  cpu time    0.01: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   49.01: real time   49.15

 eigenvalue-minimisations  : 12447
 total energy-change (2. order) :-0.7528437E+00  (-0.3323373E-01)
 number of electron     319.9999942 magnetization      45.1633287
 augmentation part       39.3341006 magnetization      41.7890191

 Broyden mixing:
  rms(total) = 0.28980E+01    rms(broyden)= 0.28980E+01
  rms(prec ) = 0.30347E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  5.0805  5.0805  1.4860  1.4860  1.3232  0.8298  0.8298  0.5987  0.5987  0.5218
  0.5218  0.4978  0.4978  0.4235  0.3284  0.3216  0.0366  0.1468  0.1331  0.1331
  0.0707  0.0756  0.1149  0.1080  0.1080  0.0856  0.0856  0.0899  0.1022  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97705.69737003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       493.16860768
  PAW double counting   =     11611.85817353   -11640.12338978
  entropy T*S    EENTRO =        -0.05733056
  eigenvalues    EBANDS =      -471.07236623
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -267.10060991 eV

  energy without entropy =     -267.04327935  energy(sigma->0) =     -267.07194463


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.98: real time   11.03
  RMM-DIIS:  cpu time   32.11: real time   32.28
    ORTHCH:  cpu time    2.22: real time    2.32
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.21: real time    2.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   47.94: real time   48.30

 eigenvalue-minimisations  : 12289
 total energy-change (2. order) :-0.2378958E+01  (-0.7366748E-01)
 number of electron     319.9999943 magnetization      41.5860508
 augmentation part       39.2978191 magnetization      38.5819510

 Broyden mixing:
  rms(total) = 0.31005E+01    rms(broyden)= 0.31004E+01
  rms(prec ) = 0.32483E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7323
  5.1785  5.1785  1.5916  1.5916  1.2523  0.8509  0.8509  0.6575  0.6575  0.5505
  0.5505  0.4946  0.4946  0.3781  0.3522  0.3522  0.3316  0.0366  0.1470  0.1330
  0.1330  0.0707  0.0756  0.1149  0.1080  0.1080  0.0856  0.0856  0.0899  0.1023
  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97727.10329463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       491.12353931
  PAW double counting   =     11649.93993160   -11677.77747142
  entropy T*S    EENTRO =        -0.04992736
  eigenvalues    EBANDS =      -450.43541134
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -269.47956836 eV

  energy without entropy =     -269.42964100  energy(sigma->0) =     -269.45460468


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.94: real time   10.98
  RMM-DIIS:  cpu time   34.65: real time   34.77
    ORTHCH:  cpu time    2.11: real time    2.12
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.37: real time    2.38
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   50.50: real time   50.68

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) :-0.1593490E+01  (-0.1394014E+00)
 number of electron     319.9999944 magnetization      32.6183631
 augmentation part       39.2742004 magnetization      30.0974291

 Broyden mixing:
  rms(total) = 0.32023E+01    rms(broyden)= 0.32023E+01
  rms(prec ) = 0.33910E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  5.3094  5.3094  1.7327  1.7327  1.0757  0.9618  0.9618  0.6793  0.6793  0.6234
  0.6234  0.4996  0.4996  0.4413  0.4413  0.3294  0.3294  0.0366  0.0707  0.1468
  0.1340  0.1340  0.1350  0.0756  0.0856  0.0856  0.0899  0.1150  0.1080  0.1080
  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97743.46167747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       489.30572153
  PAW double counting   =     11675.39664690   -11702.12656123
  entropy T*S    EENTRO =        -0.05121277
  eigenvalues    EBANDS =      -434.95904097
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -271.07305853 eV

  energy without entropy =     -271.02184576  energy(sigma->0) =     -271.04745215


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.96: real time   11.01
  RMM-DIIS:  cpu time   36.79: real time   36.89
    ORTHCH:  cpu time    2.45: real time    2.46
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.23: real time    2.23
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   52.86: real time   53.03

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) :-0.2410329E+01  (-0.2212913E+00)
 number of electron     319.9999947 magnetization      27.8733439
 augmentation part       39.4642010 magnetization      27.2125944

 Broyden mixing:
  rms(total) = 0.31950E+01    rms(broyden)= 0.31949E+01
  rms(prec ) = 0.35501E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7418
  5.4271  5.4271  1.8249  1.8249  1.0658  0.9719  0.9719  0.7142  0.7142  0.5998
  0.5998  0.4964  0.4964  0.4552  0.4552  0.3313  0.3313  0.2525  0.0366  0.1468
  0.0707  0.1336  0.1336  0.1327  0.0756  0.0856  0.0856  0.0899  0.1148  0.1080
  0.1080  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97774.81628046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       485.48928824
  PAW double counting   =     11727.55207512   -11750.70105511
  entropy T*S    EENTRO =        -0.03371203
  eigenvalues    EBANDS =      -405.79676922
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -273.48338797 eV

  energy without entropy =     -273.44967595  energy(sigma->0) =     -273.46653196


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.98: real time   11.01
  RMM-DIIS:  cpu time   33.45: real time   33.55
    ORTHCH:  cpu time    2.25: real time    2.27
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.21
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   49.31: real time   49.47

 eigenvalue-minimisations  : 12796
 total energy-change (2. order) :-0.2037993E+00  (-0.9192414E-01)
 number of electron     319.9999947 magnetization      21.2004683
 augmentation part       39.3692327 magnetization      20.9310160

 Broyden mixing:
  rms(total) = 0.28918E+01    rms(broyden)= 0.28918E+01
  rms(prec ) = 0.32198E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  5.5570  5.5570  1.9794  1.9794  1.0547  1.0547  1.0934  0.7241  0.7241  0.5053
  0.5053  0.5195  0.5195  0.4898  0.4898  0.4777  0.3267  0.3090  0.3090  0.0366
  0.1469  0.0707  0.1339  0.1339  0.1300  0.0756  0.1149  0.1080  0.1080  0.0856
  0.0856  0.0899  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97778.72676568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       485.01804530
  PAW double counting   =     11755.78189185   -11777.68507411
  entropy T*S    EENTRO =        -0.02990281
  eigenvalues    EBANDS =      -402.86844727
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -273.68718725 eV

  energy without entropy =     -273.65728444  energy(sigma->0) =     -273.67223584


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.92: real time   10.97
  RMM-DIIS:  cpu time   32.44: real time   32.54
    ORTHCH:  cpu time    2.40: real time    2.48
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.22: real time    2.23
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.41: real time   48.64

 eigenvalue-minimisations  : 12301
 total energy-change (2. order) :-0.1560888E+00  (-0.1162454E+00)
 number of electron     319.9999948 magnetization      19.1683367
 augmentation part       39.4978908 magnetization      18.5833156

 Broyden mixing:
  rms(total) = 0.24680E+01    rms(broyden)= 0.24680E+01
  rms(prec ) = 0.27318E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  5.7769  5.7769  2.1346  2.1346  1.1353  1.1353  0.7037  0.7037  0.7094  0.7094
  0.5605  0.5605  0.5073  0.5073  0.5298  0.5298  0.3502  0.3502  0.3299  0.2259
  0.0366  0.1469  0.0707  0.1339  0.1339  0.1302  0.0756  0.0856  0.0856  0.0899
  0.1149  0.1080  0.1080  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97785.89023535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       484.51087704
  PAW double counting   =     11809.83867982   -11830.96032019
  entropy T*S    EENTRO =        -0.03315779
  eigenvalues    EBANDS =      -396.13218505
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -273.84327603 eV

  energy without entropy =     -273.81011824  energy(sigma->0) =     -273.82669714


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.45: real time   11.50
  RMM-DIIS:  cpu time   32.31: real time   32.48
    ORTHCH:  cpu time    2.21: real time    2.27
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.20
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.59: real time   48.87

 eigenvalue-minimisations  : 12512
 total energy-change (2. order) :-0.2317024E+00  (-0.6769343E-01)
 number of electron     319.9999949 magnetization      12.9266673
 augmentation part       39.4415548 magnetization      12.5870121

 Broyden mixing:
  rms(total) = 0.22125E+01    rms(broyden)= 0.22125E+01
  rms(prec ) = 0.24227E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  5.8435  5.8435  2.2734  2.2734  1.1836  1.1836  0.7166  0.7166  0.6471  0.6471
  0.6401  0.6401  0.5581  0.5581  0.5233  0.5233  0.4226  0.4226  0.3266  0.2818
  0.2818  0.0366  0.1469  0.0707  0.1339  0.1339  0.1301  0.0756  0.0856  0.0856
  0.0899  0.1149  0.1080  0.1080  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97775.50474088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       483.18638147
  PAW double counting   =     11802.27650077   -11823.42335723
  entropy T*S    EENTRO =        -0.01966414
  eigenvalues    EBANDS =      -405.41316396
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -274.07497848 eV

  energy without entropy =     -274.05531434  energy(sigma->0) =     -274.06514641


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.91: real time   11.02
  RMM-DIIS:  cpu time   32.45: real time   32.55
    ORTHCH:  cpu time    2.11: real time    2.21
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.24: real time    2.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.13: real time   48.46

 eigenvalue-minimisations  : 12355
 total energy-change (2. order) :-0.1309032E+00  (-0.8579767E-01)
 number of electron     319.9999949 magnetization       9.7831025
 augmentation part       39.3061390 magnetization       8.8866333

 Broyden mixing:
  rms(total) = 0.20178E+01    rms(broyden)= 0.20177E+01
  rms(prec ) = 0.22602E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  6.0725  6.0725  2.3556  2.3556  1.2651  1.2651  0.8017  0.8017  0.6885  0.6885
  0.7119  0.7119  0.5570  0.5570  0.5259  0.5259  0.5032  0.5032  0.3269  0.3089
  0.3089  0.2445  0.0366  0.1469  0.0707  0.1339  0.1339  0.1301  0.0756  0.0856
  0.0856  0.0899  0.1149  0.1080  0.1080  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97787.66899390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       482.73021230
  PAW double counting   =     11853.51383472   -11873.26536001
  entropy T*S    EENTRO =        -0.03129897
  eigenvalues    EBANDS =      -394.30734125
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -274.20588163 eV

  energy without entropy =     -274.17458266  energy(sigma->0) =     -274.19023215


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.28: real time   11.31
  RMM-DIIS:  cpu time   32.22: real time   32.32
    ORTHCH:  cpu time    2.19: real time    2.20
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.30: real time    2.30
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.40: real time   48.57

 eigenvalue-minimisations  : 12281
 total energy-change (2. order) : 0.1134281E+00  (-0.1332336E+00)
 number of electron     319.9999948 magnetization      11.4792185
 augmentation part       39.9571403 magnetization       9.3710968

 Broyden mixing:
  rms(total) = 0.15221E+01    rms(broyden)= 0.15221E+01
  rms(prec ) = 0.16543E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8260
  6.4918  6.4918  2.3953  2.3953  1.2532  1.2532  1.0287  1.0287  0.8267  0.8267
  0.6466  0.6466  0.5597  0.5597  0.4889  0.4889  0.4872  0.4872  0.3277  0.3269
  0.3269  0.2652  0.2652  0.0366  0.1469  0.0707  0.1339  0.1339  0.1301  0.0756
  0.0856  0.0856  0.0899  0.1149  0.1080  0.1080  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97765.07303333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       480.97189964
  PAW double counting   =     11898.26942276   -11920.48630275
  entropy T*S    EENTRO =        -0.02955851
  eigenvalues    EBANDS =      -412.56794685
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -274.09245356 eV

  energy without entropy =     -274.06289505  energy(sigma->0) =     -274.07767431


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




----------------------------------------- Iteration    1(  44)  ---------------------------------------


    POTLOK:  cpu time    0.39: real time    0.39
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.86: real time   10.90
  RMM-DIIS:  cpu time   32.62: real time   32.72
    ORTHCH:  cpu time    2.31: real time    2.34
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.32: real time    2.33
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.56: real time   48.74

 eigenvalue-minimisations  : 12351
 total energy-change (2. order) :-0.2073030E+01  (-0.9859892E-01)
 number of electron     319.9999949 magnetization      11.4103402
 augmentation part       40.3875501 magnetization       8.6058737

 Broyden mixing:
  rms(total) = 0.13650E+01    rms(broyden)= 0.13649E+01
  rms(prec ) = 0.14186E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  6.5037  6.5037  2.4095  2.4095  1.2717  1.2717  1.0440  1.0440  0.8061  0.8061
  0.6493  0.6493  0.5622  0.5622  0.4886  0.4886  0.4807  0.4807  0.3272  0.3152
  0.3152  0.2614  0.2585  0.0366  0.1469  0.0707  0.1339  0.1339  0.1301  0.0756
  0.0856  0.0856  0.0899  0.1149  0.1080  0.1080  0.1023  0.0966  0.1200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97734.24019001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       478.22322398
  PAW double counting   =     11892.35366483   -11916.42813319
  entropy T*S    EENTRO =        -0.02582501
  eigenvalues    EBANDS =      -440.87128919
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -276.16548310 eV

  energy without entropy =     -276.13965810  energy(sigma->0) =     -276.15257060


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




----------------------------------------- Iteration    1(  45)  ---------------------------------------


    POTLOK:  cpu time    0.39: real time    0.39
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.77: real time   11.80
  RMM-DIIS:  cpu time   33.76: real time   33.86
    ORTHCH:  cpu time    2.11: real time    2.16
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.35: real time    2.36
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   50.45: real time   50.63

 eigenvalue-minimisations  : 13100
 total energy-change (2. order) : 0.3825898E+00  (-0.1492085E-01)
 number of electron     319.9999949 magnetization      10.2044422
 augmentation part       40.3235737 magnetization       7.4460572

 Broyden mixing:
  rms(total) = 0.13163E+01    rms(broyden)= 0.13162E+01
  rms(prec ) = 0.13661E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  6.5201  6.5201  2.5333  2.5333  1.3039  1.3039  1.0257  1.0257  0.8127  0.8127
  0.6061  0.6061  0.4936  0.4936  0.5444  0.5444  0.4809  0.4809  0.4905  0.4905
  0.3276  0.3256  0.3256  0.2696  0.2696  0.0366  0.1469  0.0707  0.1339  0.1339
  0.1301  0.0756  0.0856  0.0856  0.0899  0.1149  0.1080  0.1080  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97735.50015500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       478.61797628
  PAW double counting   =     11892.85051093   -11916.82731847
  entropy T*S    EENTRO =        -0.02615967
  eigenvalues    EBANDS =      -439.72081291
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -275.78289335 eV

  energy without entropy =     -275.75673367  energy(sigma->0) =     -275.76981351


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




----------------------------------------- Iteration    1(  46)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.37: real time   11.40
  RMM-DIIS:  cpu time   32.04: real time   32.20
    ORTHCH:  cpu time    2.33: real time    2.36
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    3.73: real time    3.87
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   49.91: real time   50.26

 eigenvalue-minimisations  : 12286
 total energy-change (2. order) :-0.3717419E-01  (-0.2261889E-01)
 number of electron     319.9999949 magnetization       9.3927238
 augmentation part       39.9142059 magnetization       6.8810687

 Broyden mixing:
  rms(total) = 0.11234E+01    rms(broyden)= 0.11234E+01
  rms(prec ) = 0.11518E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8504
  6.6832  6.6832  2.8540  2.8540  1.2595  1.2595  1.1690  1.1690  0.9027  0.9027
  0.6827  0.6827  0.6322  0.6322  0.5223  0.5223  0.5008  0.5008  0.4775  0.4775
  0.3996  0.3996  0.3253  0.3209  0.2678  0.2678  0.0366  0.1469  0.0707  0.1339
  0.1339  0.1301  0.0756  0.0856  0.0856  0.0899  0.1149  0.1080  0.1080  0.1023
  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97747.03809957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       478.46049223
  PAW double counting   =     11912.92090585   -11936.10642311
  entropy T*S    EENTRO =        -0.03074239
  eigenvalues    EBANDS =      -428.84926603
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -275.82006753 eV

  energy without entropy =     -275.78932514  energy(sigma->0) =     -275.80469634


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




----------------------------------------- Iteration    1(  47)  ---------------------------------------


    POTLOK:  cpu time    0.52: real time    0.63
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time   11.63: real time   11.68
  RMM-DIIS:  cpu time   32.20: real time   32.31
    ORTHCH:  cpu time    2.16: real time    2.19
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.29: real time    2.30
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.89: real time   49.19

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) :-0.8600529E+00  (-0.5329536E-01)
 number of electron     319.9999949 magnetization      10.1118041
 augmentation part       39.8428836 magnetization       8.2631527

 Broyden mixing:
  rms(total) = 0.96657E+00    rms(broyden)= 0.96652E+00
  rms(prec ) = 0.10345E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8556
  6.8964  6.8964  2.7745  2.7745  1.3652  1.3652  1.0678  1.0678  0.9892  0.9892
  0.6992  0.6992  0.6484  0.6484  0.5366  0.5366  0.5291  0.5291  0.4662  0.4662
  0.4624  0.4624  0.3405  0.3405  0.3277  0.2699  0.2699  0.0366  0.1469  0.0707
  0.1339  0.1339  0.1301  0.0756  0.0856  0.0856  0.0899  0.1149  0.1080  0.1080
  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97752.56748834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       477.39230181
  PAW double counting   =     11956.53224510   -11980.99868232
  entropy T*S    EENTRO =        -0.02983887
  eigenvalues    EBANDS =      -421.83172334
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -276.68012047 eV

  energy without entropy =     -276.65028160  energy(sigma->0) =     -276.66520104


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




----------------------------------------- Iteration    1(  48)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.42
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.03: real time   11.06
  RMM-DIIS:  cpu time   32.10: real time   32.22
    ORTHCH:  cpu time    2.24: real time    2.26
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.18: real time    2.19
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.00: real time   48.21

 eigenvalue-minimisations  : 12278
 total energy-change (2. order) :-0.1363854E+01  (-0.3776210E-01)
 number of electron     319.9999949 magnetization      12.0377677
 augmentation part       40.2680122 magnetization      10.1433823

 Broyden mixing:
  rms(total) = 0.75791E+00    rms(broyden)= 0.75786E+00
  rms(prec ) = 0.82454E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8702
  7.2967  7.2967  2.5717  2.5717  1.4973  1.4973  1.4167  1.0343  1.0343  0.8502
  0.6707  0.6707  0.6512  0.6512  0.6677  0.6677  0.5139  0.5139  0.4935  0.4935
  0.4732  0.4732  0.3534  0.3534  0.3243  0.3243  0.2694  0.2694  0.0366  0.1469
  0.0707  0.1339  0.1339  0.1301  0.0756  0.0856  0.0856  0.0899  0.1149  0.1080
  0.1080  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97743.90519529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       475.98548900
  PAW double counting   =     11982.87847601   -12010.30939973
  entropy T*S    EENTRO =        -0.02931349
  eigenvalues    EBANDS =      -427.48709683
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -278.04397486 eV

  energy without entropy =     -278.01466137  energy(sigma->0) =     -278.02931811


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




----------------------------------------- Iteration    1(  49)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   13.71: real time   13.75
  RMM-DIIS:  cpu time   32.47: real time   32.61
    ORTHCH:  cpu time    2.12: real time    2.19
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.36: real time    2.39
    MIXING:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   51.11: real time   51.38

 eigenvalue-minimisations  : 12287
 total energy-change (2. order) :-0.8511585E+00  (-0.4480475E-01)
 number of electron     319.9999948 magnetization      11.6964839
 augmentation part       40.7484603 magnetization      10.1528225

 Broyden mixing:
  rms(total) = 0.67450E+00    rms(broyden)= 0.67448E+00
  rms(prec ) = 0.75641E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8792
  7.4423  7.4423  2.6062  2.6062  1.6158  1.4740  1.4740  1.0230  1.0230  0.8098
  0.7741  0.7741  0.6509  0.6509  0.6541  0.6541  0.5459  0.5459  0.5003  0.5003
  0.4843  0.4843  0.4353  0.4353  0.3515  0.3420  0.3270  0.2700  0.2700  0.0366
  0.1469  0.0707  0.1339  0.1339  0.1301  0.0756  0.0856  0.0856  0.0899  0.1149
  0.1080  0.1080  0.1023  0.0966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97731.86551409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       475.34632550
  PAW double counting   =     11988.95898569   -12019.99246486
  entropy T*S    EENTRO =        -0.02758154
  eigenvalues    EBANDS =      -436.13794958
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -278.89513341 eV

  energy without entropy =     -278.86755186  energy(sigma->0) =     -278.88134263


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




----------------------------------------- Iteration    1(  50)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.04: real time   11.11
  RMM-DIIS:  cpu time   32.71: real time   32.80
    ORTHCH:  cpu time    2.21: real time    2.29
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.22: real time    2.23
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.62: real time   48.87

 eigenvalue-minimisations  : 12441
 total energy-change (2. order) :-0.6845123E+00  (-0.2578731E-01)
 number of electron     319.9999948 magnetization       9.0486069
 augmentation part       40.7015638 magnetization       7.6702641

 Broyden mixing:
  rms(total) = 0.59324E+00    rms(broyden)= 0.59322E+00
  rms(prec ) = 0.62296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  5.1270  5.1270  1.6709  1.6709  1.8026  1.3621  1.3621  0.8856  0.8856  0.8865
  0.7128  0.7128  0.5859  0.5859  0.5995  0.5995  0.5448  0.5448  0.4554  0.4554
  0.3724  0.3583  0.3507  0.3507  0.2378  0.2378  0.0418  0.0519  0.1449  0.1289
  0.1289  0.0787  0.0836  0.0836  0.1132  0.1102  0.0896  0.1024  0.1308  0.0969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97736.87902549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       474.95869211
  PAW double counting   =     12000.07127489   -12031.93466529
  entropy T*S    EENTRO =        -0.03250264
  eigenvalues    EBANDS =      -430.58648478
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -279.57964572 eV

  energy without entropy =     -279.54714308  energy(sigma->0) =     -279.56339440


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




----------------------------------------- Iteration    1(  51)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.83: real time   11.91
  RMM-DIIS:  cpu time   32.13: real time   32.31
    ORTHCH:  cpu time    2.19: real time    2.20
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.23: real time    2.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.81: real time   49.09

 eigenvalue-minimisations  : 12273
 total energy-change (2. order) :-0.4688443E+00  (-0.1992166E-01)
 number of electron     319.9999948 magnetization       9.4590345
 augmentation part       40.4538931 magnetization       8.5002923

 Broyden mixing:
  rms(total) = 0.94077E+00    rms(broyden)= 0.94072E+00
  rms(prec ) = 0.10685E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  5.3459  5.3459  1.7050  1.7050  1.3599  1.3599  1.3536  1.3536  0.8471  0.8471
  0.7072  0.7072  0.6087  0.6087  0.6036  0.6036  0.5770  0.5770  0.4726  0.4726
  0.3995  0.3995  0.3718  0.3369  0.2626  0.2626  0.1829  0.0382  0.0589  0.1424
  0.1276  0.1276  0.1306  0.1152  0.0793  0.0853  0.0853  0.1032  0.1016  0.0965
  0.0914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97750.13069499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       474.42229277
  PAW double counting   =     12029.42698960   -12059.60185091
  entropy T*S    EENTRO =        -0.03076208
  eigenvalues    EBANDS =      -418.95752991
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -280.04849004 eV

  energy without entropy =     -280.01772797  energy(sigma->0) =     -280.03310901


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




----------------------------------------- Iteration    1(  52)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.38: real time   11.41
  RMM-DIIS:  cpu time   31.73: real time   31.87
    ORTHCH:  cpu time    2.14: real time    2.21
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.22
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   47.90: real time   48.16

 eigenvalue-minimisations  : 12169
 total energy-change (2. order) : 0.3808087E+00  (-0.7354163E-02)
 number of electron     319.9999949 magnetization       8.6413107
 augmentation part       40.5181177 magnetization       7.5527143

 Broyden mixing:
  rms(total) = 0.72311E+00    rms(broyden)= 0.72309E+00
  rms(prec ) = 0.83056E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  5.6309  5.6309  1.7046  1.7046  1.6800  1.6800  1.2581  1.2581  0.8900  0.8900
  0.6864  0.6864  0.6499  0.6499  0.6349  0.6349  0.5613  0.5613  0.4821  0.4821
  0.4517  0.4517  0.4217  0.3455  0.3455  0.2594  0.2594  0.1915  0.0392  0.0552
  0.1429  0.1281  0.1281  0.1307  0.1152  0.0785  0.0849  0.0849  0.1045  0.1026
  0.0909  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97745.29929163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       474.77424783
  PAW double counting   =     12023.78252547   -12054.54828798
  entropy T*S    EENTRO =        -0.03860806
  eigenvalues    EBANDS =      -423.16133246
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -279.66768134 eV

  energy without entropy =     -279.62907328  energy(sigma->0) =     -279.64837731


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




----------------------------------------- Iteration    1(  53)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.27: real time   11.36
  RMM-DIIS:  cpu time   31.71: real time   31.80
    ORTHCH:  cpu time    2.13: real time    2.21
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.23: real time    2.23
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   47.76: real time   48.04

 eigenvalue-minimisations  : 12014
 total energy-change (2. order) :-0.2030452E+00  (-0.4692010E-02)
 number of electron     319.9999949 magnetization       8.2647409
 augmentation part       40.6671725 magnetization       7.2592838

 Broyden mixing:
  rms(total) = 0.62027E+00    rms(broyden)= 0.62026E+00
  rms(prec ) = 0.68974E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  5.7505  5.7505  2.0229  2.0229  1.7186  1.7186  1.3177  1.3177  0.8869  0.8869
  0.6842  0.6842  0.6476  0.6476  0.6423  0.6423  0.5656  0.5656  0.4868  0.4868
  0.4735  0.4509  0.4509  0.3799  0.3799  0.3366  0.2691  0.2575  0.1905  0.0416
  0.0416  0.1429  0.1280  0.1280  0.0771  0.0852  0.0852  0.1161  0.0906  0.1054
  0.1026  0.0968  0.1307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97742.52202830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       474.41873111
  PAW double counting   =     12023.89137234   -12054.65721411
  entropy T*S    EENTRO =        -0.03332771
  eigenvalues    EBANDS =      -425.79132538
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -279.87072657 eV

  energy without entropy =     -279.83739886  energy(sigma->0) =     -279.85406271


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




----------------------------------------- Iteration    1(  54)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.96: real time   10.99
  RMM-DIIS:  cpu time   32.10: real time   32.19
    ORTHCH:  cpu time    2.11: real time    2.19
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.18: real time    2.18
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   47.77: real time   47.97

 eigenvalue-minimisations  : 12166
 total energy-change (2. order) :-0.2958450E+00  (-0.5069322E-02)
 number of electron     319.9999949 magnetization       7.4804591
 augmentation part       40.6768292 magnetization       6.4976772

 Broyden mixing:
  rms(total) = 0.57900E+00    rms(broyden)= 0.57899E+00
  rms(prec ) = 0.62040E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  5.8541  5.8541  2.1053  2.1053  1.7392  1.7392  1.3658  1.3658  0.8649  0.8649
  0.6839  0.6839  0.7108  0.7108  0.6396  0.6396  0.5700  0.5700  0.5878  0.5094
  0.5094  0.4791  0.4791  0.4283  0.4283  0.3628  0.3302  0.2624  0.2624  0.1912
  0.0387  0.0558  0.1428  0.1279  0.1279  0.1306  0.1148  0.0780  0.0849  0.0849
  0.1035  0.1032  0.0909  0.0967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97738.20385213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       474.10461000
  PAW double counting   =     12019.17245784   -12050.17914532
  entropy T*S    EENTRO =        -0.02554871
  eigenvalues    EBANDS =      -429.85815875
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -280.16657158 eV

  energy without entropy =     -280.14102287  energy(sigma->0) =     -280.15379722


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




----------------------------------------- Iteration    1(  55)  ---------------------------------------


    POTLOK:  cpu time    0.50: real time    0.50
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.28: real time   11.38
  RMM-DIIS:  cpu time   30.22: real time   30.34
    ORTHCH:  cpu time    2.18: real time    2.21
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.21
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   46.45: real time   46.69

 eigenvalue-minimisations  : 11656
 total energy-change (2. order) :-0.3296936E+00  (-0.3785205E-02)
 number of electron     319.9999949 magnetization       5.3575257
 augmentation part       40.6815514 magnetization       4.4323872

 Broyden mixing:
  rms(total) = 0.55656E+00    rms(broyden)= 0.55655E+00
  rms(prec ) = 0.59974E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6770
  3.4261  3.4261  3.1618  1.5553  1.5553  1.0393  1.0393  0.8819  0.8819  0.7133
  0.7133  0.6740  0.6740  0.5724  0.5724  0.6044  0.5310  0.5310  0.5042  0.5042
  0.3876  0.3876  0.2869  0.2869  0.3291  0.2363  0.2363  0.0358  0.1395  0.1395
  0.1410  0.1410  0.0745  0.1224  0.1105  0.0867  0.0867  0.1002  0.0960  0.0960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97734.26869915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.70906087
  PAW double counting   =     12023.21109700   -12054.11440054
  entropy T*S    EENTRO =        -0.02352962
  eigenvalues    EBANDS =      -433.83285922
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -280.49626517 eV

  energy without entropy =     -280.47273555  energy(sigma->0) =     -280.48450036


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




----------------------------------------- Iteration    1(  56)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   13.15: real time   13.19
  RMM-DIIS:  cpu time   32.05: real time   32.15
    ORTHCH:  cpu time    2.23: real time    2.33
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.17: real time    2.18
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   50.04: real time   50.29

 eigenvalue-minimisations  : 12268
 total energy-change (2. order) : 0.6536571E-01  (-0.9713797E-02)
 number of electron     319.9999950 magnetization       5.3585312
 augmentation part       40.5648693 magnetization       4.4159091

 Broyden mixing:
  rms(total) = 0.64958E+00    rms(broyden)= 0.64956E+00
  rms(prec ) = 0.72554E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  3.5581  3.5581  3.1501  1.5764  1.5764  1.0368  1.0368  0.8939  0.8939  0.7796
  0.6607  0.6607  0.5624  0.5624  0.6629  0.6629  0.5105  0.5105  0.5132  0.5132
  0.0610  0.0610  0.3883  0.3883  0.2981  0.2981  0.3457  0.2261  0.2261  0.2000
  0.1443  0.1348  0.1348  0.1296  0.0773  0.1173  0.0878  0.0878  0.1046  0.0904
  0.0969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97737.72461792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.63765252
  PAW double counting   =     12048.81067487   -12079.06285114
  entropy T*S    EENTRO =        -0.02210167
  eigenvalues    EBANDS =      -430.89272160
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -280.43089946 eV

  energy without entropy =     -280.40879779  energy(sigma->0) =     -280.41984863


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




----------------------------------------- Iteration    1(  57)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.95: real time   10.98
  RMM-DIIS:  cpu time   26.66: real time   26.73
    ORTHCH:  cpu time    2.24: real time    2.27
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.21
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   42.47: real time   42.61

 eigenvalue-minimisations  : 10134
 total energy-change (2. order) : 0.2838899E+00  (-0.1382273E-02)
 number of electron     319.9999950 magnetization       5.3562064
 augmentation part       40.5573189 magnetization       4.3782296

 Broyden mixing:
  rms(total) = 0.64632E+00    rms(broyden)= 0.64631E+00
  rms(prec ) = 0.72537E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  3.5593  3.5593  3.1309  1.5753  1.5753  1.0260  1.0260  0.9144  0.9144  0.6577
  0.6577  0.7352  0.6840  0.6840  0.5278  0.5278  0.2768  0.2768  0.5019  0.5019
  0.5105  0.5105  0.3891  0.3891  0.3076  0.3076  0.3463  0.2184  0.2184  0.0326
  0.1557  0.1485  0.1404  0.1404  0.1234  0.1234  0.0772  0.0877  0.0877  0.1032
  0.0905  0.0964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97737.52293417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.91638999
  PAW double counting   =     12048.88848014   -12079.19197626
  entropy T*S    EENTRO =        -0.02237177
  eigenvalues    EBANDS =      -431.03766297
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -280.14700956 eV

  energy without entropy =     -280.12463779  energy(sigma->0) =     -280.13582367


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




----------------------------------------- Iteration    1(  58)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.39
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.58: real time   11.63
  RMM-DIIS:  cpu time   27.33: real time   27.43
    ORTHCH:  cpu time    2.21: real time    2.25
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.26: real time    2.27
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   43.83: real time   44.02

 eigenvalue-minimisations  : 10207
 total energy-change (2. order) : 0.2797021E-02  (-0.1620750E-02)
 number of electron     319.9999950 magnetization       6.4484880
 augmentation part       40.6505287 magnetization       5.3046820

 Broyden mixing:
  rms(total) = 0.51951E+00    rms(broyden)= 0.51950E+00
  rms(prec ) = 0.56220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  4.1174  4.1174  2.0695  1.4769  1.4769  1.1463  1.1463  1.0370  1.0370  0.7231
  0.7231  0.4659  0.4659  0.7060  0.7060  0.6739  0.5261  0.5261  0.5073  0.5073
  0.5087  0.5087  0.3121  0.3121  0.3903  0.3903  0.3494  0.3175  0.2216  0.2216
  0.0663  0.0663  0.1461  0.1364  0.1327  0.1327  0.1132  0.1132  0.0874  0.0874
  0.0876  0.0956  0.0956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97732.49979847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.84948933
  PAW double counting   =     12047.37009697   -12077.52192290
  entropy T*S    EENTRO =        -0.02340340
  eigenvalues    EBANDS =      -436.14173955
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -280.14421254 eV

  energy without entropy =     -280.12080913  energy(sigma->0) =     -280.13251083


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




----------------------------------------- Iteration    1(  59)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.95: real time   10.99
  RMM-DIIS:  cpu time   31.85: real time   31.94
    ORTHCH:  cpu time    2.08: real time    2.18
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.33: real time    2.34
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   47.64: real time   47.88

 eigenvalue-minimisations  : 12161
 total energy-change (2. order) :-0.4898603E+00  (-0.8864450E-02)
 number of electron     319.9999949 magnetization       6.6135531
 augmentation part       40.8651810 magnetization       5.5446147

 Broyden mixing:
  rms(total) = 0.41249E+00    rms(broyden)= 0.41246E+00
  rms(prec ) = 0.42367E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  4.5212  4.5212  2.1137  1.5202  1.5202  1.3042  1.3042  1.0262  1.0262  0.7456
  0.7456  0.4646  0.4646  0.6923  0.6923  0.6699  0.5441  0.5441  0.5319  0.5319
  0.5092  0.5092  0.3095  0.3095  0.4016  0.4016  0.3337  0.3337  0.2747  0.2256
  0.2256  0.0827  0.0827  0.1447  0.1364  0.1302  0.1302  0.1049  0.1049  0.0836
  0.0836  0.0867  0.0932  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97714.70796430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.32563018
  PAW double counting   =     12045.48929164   -12076.32487084
  entropy T*S    EENTRO =        -0.01893780
  eigenvalues    EBANDS =      -453.22028721
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -280.63407284 eV

  energy without entropy =     -280.61513504  energy(sigma->0) =     -280.62460394


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




----------------------------------------- Iteration    1(  60)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.81: real time   10.93
  RMM-DIIS:  cpu time   30.51: real time   30.60
    ORTHCH:  cpu time    2.23: real time    2.24
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.19: real time    2.20
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   46.16: real time   46.40

 eigenvalue-minimisations  : 11642
 total energy-change (2. order) :-0.1980631E+00  (-0.3452342E-02)
 number of electron     319.9999950 magnetization       6.0934098
 augmentation part       40.8007103 magnetization       5.1254934

 Broyden mixing:
  rms(total) = 0.42599E+00    rms(broyden)= 0.42598E+00
  rms(prec ) = 0.43962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  2.8254  2.8254  2.6694  1.1339  1.1339  1.1063  0.9619  0.9619  0.7675  0.6673
  0.6673  0.5734  0.5734  0.4215  0.4215  0.5806  0.5806  0.4511  0.4511  0.4755
  0.4306  0.4306  0.3933  0.3933  0.2706  0.2706  0.2278  0.2278  0.0318  0.2211
  0.2211  0.0856  0.0915  0.0915  0.1042  0.1382  0.1382  0.1424  0.1224  0.1224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97710.70682717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.14498653
  PAW double counting   =     12050.64351831   -12081.69423894
  entropy T*S    EENTRO =        -0.01738744
  eigenvalues    EBANDS =      -457.02525274
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -280.83213595 eV

  energy without entropy =     -280.81474851  energy(sigma->0) =     -280.82344223


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




----------------------------------------- Iteration    1(  61)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.46: real time   11.52
  RMM-DIIS:  cpu time   31.60: real time   31.75
    ORTHCH:  cpu time    2.24: real time    2.29
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.28: real time    2.29
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.02: real time   48.29

 eigenvalue-minimisations  : 12065
 total energy-change (2. order) :-0.2823007E+00  (-0.5926713E-02)
 number of electron     319.9999950 magnetization       6.0994752
 augmentation part       40.8552248 magnetization       5.2104121

 Broyden mixing:
  rms(total) = 0.38093E+00    rms(broyden)= 0.38092E+00
  rms(prec ) = 0.39220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6163
  2.9405  2.9405  2.6898  1.1725  1.1725  1.1419  0.9925  0.9925  0.8658  0.6804
  0.6804  0.5929  0.5929  0.4308  0.4308  0.5788  0.5788  0.4463  0.4463  0.4774
  0.4362  0.4362  0.4121  0.4121  0.0208  0.2099  0.2099  0.2618  0.2618  0.2586
  0.2586  0.2011  0.0851  0.0915  0.0935  0.1044  0.1505  0.1377  0.1377  0.1232
  0.1232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97709.36196099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.80112938
  PAW double counting   =     12055.23799884   -12085.82182313
  entropy T*S    EENTRO =        -0.01626639
  eigenvalues    EBANDS =      -458.77657981
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -281.11443663 eV

  energy without entropy =     -281.09817024  energy(sigma->0) =     -281.10630344


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




----------------------------------------- Iteration    1(  62)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.07: real time   11.11
  RMM-DIIS:  cpu time   32.07: real time   32.16
    ORTHCH:  cpu time    2.21: real time    2.26
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.29: real time    2.31
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.07: real time   48.27

 eigenvalue-minimisations  : 12005
 total energy-change (2. order) :-0.3188257E+00  (-0.9401544E-02)
 number of electron     319.9999950 magnetization       4.9507372
 augmentation part       40.9796213 magnetization       4.2209584

 Broyden mixing:
  rms(total) = 0.36775E+00    rms(broyden)= 0.36774E+00
  rms(prec ) = 0.38420E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  3.5904  3.5904  2.4006  1.3033  1.3033  1.0279  1.0279  1.0976  1.0976  0.6368
  0.6368  0.6796  0.6796  0.4044  0.4044  0.5620  0.5620  0.4946  0.4946  0.4835
  0.4282  0.4282  0.4234  0.3832  0.3832  0.2719  0.2719  0.3417  0.0245  0.2783
  0.2309  0.1941  0.1941  0.0851  0.0917  0.0936  0.1048  0.1344  0.1344  0.1362
  0.1187  0.1273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97700.06459576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.47583609
  PAW double counting   =     12052.56262441   -12083.42034234
  entropy T*S    EENTRO =        -0.01532864
  eigenvalues    EBANDS =      -467.79452158
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -281.43326233 eV

  energy without entropy =     -281.41793369  energy(sigma->0) =     -281.42559801


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




----------------------------------------- Iteration    1(  63)  ---------------------------------------


    POTLOK:  cpu time    0.43: real time    0.43
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.75: real time   11.79
  RMM-DIIS:  cpu time   31.56: real time   31.65
    ORTHCH:  cpu time    2.26: real time    2.30
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.21
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.26: real time   48.43

 eigenvalue-minimisations  : 12029
 total energy-change (2. order) :-0.7101119E+00  (-0.1208320E-01)
 number of electron     319.9999951 magnetization       4.6182705
 augmentation part       40.8502041 magnetization       4.0834379

 Broyden mixing:
  rms(total) = 0.48139E+00    rms(broyden)= 0.48135E+00
  rms(prec ) = 0.51742E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  3.6396  3.6396  2.4165  1.3313  1.3313  1.1642  0.9979  0.9979  1.0296  0.7103
  0.7103  0.6335  0.6335  0.4083  0.4083  0.5831  0.5831  0.5067  0.5067  0.4545
  0.4545  0.4501  0.4501  0.4163  0.3838  0.3838  0.2169  0.2169  0.2997  0.2997
  0.0246  0.2353  0.2353  0.0851  0.0909  0.0909  0.1559  0.1559  0.1029  0.1153
  0.1259  0.1349  0.1349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97698.96308606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.87604284
  PAW double counting   =     12054.10283780   -12084.75040511
  entropy T*S    EENTRO =        -0.01366809
  eigenvalues    EBANDS =      -469.21816110
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -282.14337423 eV

  energy without entropy =     -282.12970614  energy(sigma->0) =     -282.13654019


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




----------------------------------------- Iteration    1(  64)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.12: real time   11.26
  RMM-DIIS:  cpu time   28.07: real time   28.19
    ORTHCH:  cpu time    2.15: real time    2.27
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.17: real time    2.18
    MIXING:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   43.94: real time   44.33

 eigenvalue-minimisations  : 10597
 total energy-change (2. order) : 0.6489850E-01  (-0.2134184E-02)
 number of electron     319.9999951 magnetization       4.2902939
 augmentation part       40.8679654 magnetization       3.7643795

 Broyden mixing:
  rms(total) = 0.46909E+00    rms(broyden)= 0.46908E+00
  rms(prec ) = 0.50494E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  3.7549  3.7549  2.4209  1.4788  1.4050  1.4050  1.0508  1.0508  0.9542  0.7386
  0.7386  0.7610  0.7610  0.4256  0.4256  0.6241  0.6241  0.5563  0.5563  0.4772
  0.4772  0.4734  0.4734  0.4260  0.4260  0.3797  0.3797  0.2944  0.2944  0.2232
  0.2232  0.0262  0.2250  0.1834  0.1620  0.1399  0.1399  0.0863  0.0880  0.1339
  0.0988  0.1209  0.1110  0.1149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97701.63302275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.93189392
  PAW double counting   =     12052.90030996   -12083.41960705
  entropy T*S    EENTRO =        -0.01332600
  eigenvalues    EBANDS =      -466.66778931
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -282.07847574 eV

  energy without entropy =     -282.06514974  energy(sigma->0) =     -282.07181274


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




----------------------------------------- Iteration    1(  65)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.85: real time   10.90
  RMM-DIIS:  cpu time   31.96: real time   32.28
    ORTHCH:  cpu time    2.68: real time    2.71
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.25: real time    2.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   48.18: real time   48.58

 eigenvalue-minimisations  : 11732
 total energy-change (2. order) :-0.3718790E+00  (-0.6779106E-02)
 number of electron     319.9999951 magnetization       2.1852346
 augmentation part       40.7981244 magnetization       1.7156047

 Broyden mixing:
  rms(total) = 0.38769E+00    rms(broyden)= 0.38769E+00
  rms(prec ) = 0.41822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  2.6609  2.6609  2.3610  1.4160  1.4160  1.1551  1.1551  1.0705  0.9775  0.9775
  0.7244  0.7244  0.6206  0.6206  0.3962  0.3962  0.4689  0.4689  0.4770  0.4770
  0.4737  0.0151  0.4274  0.3980  0.3980  0.3292  0.3292  0.1641  0.1641  0.2758
  0.2758  0.2070  0.2070  0.0938  0.1090  0.1090  0.1410  0.1410  0.1264  0.1450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97705.92260202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.59039891
  PAW double counting   =     12050.43522935   -12080.94696246
  entropy T*S    EENTRO =        -0.01270461
  eigenvalues    EBANDS =      -462.41677936
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -282.45035470 eV

  energy without entropy =     -282.43765009  energy(sigma->0) =     -282.44400240


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




----------------------------------------- Iteration    1(  66)  ---------------------------------------


    POTLOK:  cpu time    0.38: real time    0.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.54: real time   11.58
  RMM-DIIS:  cpu time   40.90: real time   41.02
    ORTHCH:  cpu time    2.19: real time    2.20
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.16: real time    2.17
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   57.23: real time   57.41

 eigenvalue-minimisations  : 12277
 total energy-change (2. order) :-0.2011793E+00  (-0.9294084E-02)
 number of electron     319.9999951 magnetization       2.8178062
 augmentation part       40.5951340 magnetization       2.2522599

 Broyden mixing:
  rms(total) = 0.34019E+00    rms(broyden)= 0.34018E+00
  rms(prec ) = 0.36900E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  3.6590  2.8989  1.6071  1.6071  1.4970  1.2369  1.2369  1.0839  1.0016  1.0016
  0.6783  0.6783  0.6452  0.6452  0.4015  0.4015  0.4799  0.4799  0.4921  0.4921
  0.5357  0.5357  0.5037  0.4213  0.0222  0.3881  0.1782  0.1782  0.3074  0.3074
  0.2447  0.2447  0.2097  0.1805  0.1805  0.0978  0.0978  0.1018  0.1401  0.1401
  0.1264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97716.21759711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.48072247
  PAW double counting   =     12060.95084749   -12090.53548825
  entropy T*S    EENTRO =        -0.01610222
  eigenvalues    EBANDS =      -453.13698189
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -282.65153404 eV

  energy without entropy =     -282.63543182  energy(sigma->0) =     -282.64348293


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




----------------------------------------- Iteration    1(  67)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.10: real time   11.14
  RMM-DIIS:  cpu time   32.56: real time   32.65
    ORTHCH:  cpu time    2.83: real time    2.84
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.18: real time    2.19
    MIXING:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   49.10: real time   49.25

 eigenvalue-minimisations  : 12122
 total energy-change (2. order) :-0.4910807E+00  (-0.1141404E-01)
 number of electron     319.9999951 magnetization       3.2567508
 augmentation part       40.8060029 magnetization       2.9071515

 Broyden mixing:
  rms(total) = 0.26182E+00    rms(broyden)= 0.26180E+00
  rms(prec ) = 0.27747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6776
  4.2489  2.6702  1.8109  1.8109  1.3933  1.2154  1.2154  1.0122  0.8586  0.8586
  0.8661  0.6877  0.6877  0.6862  0.6862  0.3812  0.3812  0.5418  0.5418  0.4753
  0.4753  0.5009  0.5009  0.0236  0.1917  0.1917  0.3054  0.3054  0.4147  0.3888
  0.3433  0.3061  0.2069  0.2069  0.1828  0.1828  0.0972  0.0972  0.1019  0.1400
  0.1400  0.1263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97709.10846149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.98824799
  PAW double counting   =     12051.10795136   -12080.86819268
  entropy T*S    EENTRO =        -0.01290705
  eigenvalues    EBANDS =      -460.07231840
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -283.14261478 eV

  energy without entropy =     -283.12970773  energy(sigma->0) =     -283.13616126


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




----------------------------------------- Iteration    1(  68)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.28: real time   11.32
  RMM-DIIS:  cpu time   30.92: real time   31.01
    ORTHCH:  cpu time    2.14: real time    2.21
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.27: real time    2.28
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   47.02: real time   47.24

 eigenvalue-minimisations  : 11634
 total energy-change (2. order) :-0.2032738E+00  (-0.5562449E-02)
 number of electron     319.9999951 magnetization       2.5121299
 augmentation part       40.7996465 magnetization       2.2294093

 Broyden mixing:
  rms(total) = 0.25874E+00    rms(broyden)= 0.25874E+00
  rms(prec ) = 0.27297E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7058
  4.6059  2.6947  2.0329  2.0329  1.4880  1.1728  1.1728  1.1878  1.1878  0.8148
  0.8148  0.7794  0.6982  0.6982  0.6133  0.6133  0.3826  0.3826  0.5426  0.5426
  0.4594  0.4594  0.5096  0.4509  0.4509  0.4253  0.3653  0.3653  0.0250  0.3175
  0.1772  0.1772  0.2239  0.2239  0.2048  0.0990  0.0990  0.1014  0.1738  0.1738
  0.1415  0.1415  0.1261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97701.77184883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.80421447
  PAW double counting   =     12047.72763462   -12077.96022743
  entropy T*S    EENTRO =        -0.01245639
  eigenvalues    EBANDS =      -466.95627050
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -283.34588857 eV

  energy without entropy =     -283.33343217  energy(sigma->0) =     -283.33966037


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




----------------------------------------- Iteration    1(  69)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.99: real time   11.04
  RMM-DIIS:  cpu time   29.81: real time   29.90
    ORTHCH:  cpu time    2.22: real time    2.28
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.26: real time    2.27
    MIXING:  cpu time    0.02: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   45.72: real time   45.92

 eigenvalue-minimisations  : 11407
 total energy-change (2. order) :-0.2563126E+00  (-0.5138760E-02)
 number of electron     319.9999951 magnetization       2.2703837
 augmentation part       40.7482060 magnetization       1.9850875

 Broyden mixing:
  rms(total) = 0.19472E+00    rms(broyden)= 0.19471E+00
  rms(prec ) = 0.21057E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  4.9279  2.7064  2.0903  2.0903  1.4272  1.1744  1.1744  1.2184  1.2184  0.9416
  0.8297  0.8297  0.7212  0.7212  0.6144  0.6144  0.3488  0.3488  0.5498  0.5498
  0.4752  0.4752  0.5102  0.4742  0.4742  0.0253  0.2916  0.2916  0.4003  0.4003
  0.1662  0.1662  0.3391  0.3132  0.0956  0.1046  0.1046  0.1260  0.1396  0.1528
  0.1691  0.1691  0.1962  0.1962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97701.23078316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.57633625
  PAW double counting   =     12045.63846854   -12075.69952000
  entropy T*S    EENTRO =        -0.01364284
  eigenvalues    EBANDS =      -467.69612541
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -283.60220113 eV

  energy without entropy =     -283.58855829  energy(sigma->0) =     -283.59537971


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




----------------------------------------- Iteration    1(  70)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.44: real time   11.50
  RMM-DIIS:  cpu time   27.14: real time   27.24
    ORTHCH:  cpu time    2.18: real time    2.22
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.23: real time    2.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   43.42: real time   43.64

 eigenvalue-minimisations  : 10189
 total energy-change (2. order) :-0.1181556E+00  (-0.1778879E-02)
 number of electron     319.9999951 magnetization       2.4528987
 augmentation part       40.7749939 magnetization       2.1669736

 Broyden mixing:
  rms(total) = 0.18077E+00    rms(broyden)= 0.18077E+00
  rms(prec ) = 0.19647E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  3.1240  3.1240  2.5378  1.2252  1.2252  1.1869  1.0749  1.0749  1.0427  1.0427
  0.7329  0.7329  0.6846  0.5646  0.5646  0.3318  0.3318  0.5435  0.5435  0.5196
  0.5196  0.5279  0.5279  0.4346  0.3238  0.3238  0.3477  0.0684  0.1979  0.1979
  0.1009  0.1009  0.3006  0.1293  0.1413  0.2133  0.2133  0.2534  0.2534  0.2095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97698.41250326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.44221153
  PAW double counting   =     12044.08896529   -12074.08869741
  entropy T*S    EENTRO =        -0.01402725
  eigenvalues    EBANDS =      -470.55937107
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -283.72035669 eV

  energy without entropy =     -283.70632944  energy(sigma->0) =     -283.71334307


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




----------------------------------------- Iteration    1(  71)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.29: real time   11.37
  RMM-DIIS:  cpu time   28.86: real time   28.96
    ORTHCH:  cpu time    2.24: real time    2.28
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.79: real time   43.01

 eigenvalue-minimisations  : 10891
 total energy-change (2. order) :-0.5714232E-03  (-0.1836647E-02)
 number of electron     319.9999951 magnetization       2.4528987
 augmentation part       40.7749939 magnetization       2.1669736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78346.67276656
  -Hartree energ DENC   =    -97693.60159842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.39546120
  PAW double counting   =     12044.60980504   -12074.71576059
  entropy T*S    EENTRO =        -0.01244061
  eigenvalues    EBANDS =      -475.21946021
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -283.72092812 eV

  energy without entropy =     -283.70848751  energy(sigma->0) =     -283.71470781


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.9698
  (the norm of the test charge is              1.0000)
       1 -45.0275       2 -45.1959       3 -45.1811       4 -45.1719       5 -45.1152
       6 -45.1587       7 -45.1244       8 -45.1426       9 -45.1733      10 -45.1067
      11 -45.2318      12 -45.2261      13 -45.3094      14 -45.2408      15 -45.1347
      16 -45.0936      17 -88.2816      18 -88.2580      19 -88.8949      20 -88.8535
      21 -89.0516      22 -88.8399      23 -88.9349      24 -88.8966      25 -88.9066
      26 -88.9032      27 -88.9159      28 -88.9097      29 -88.9220      30 -88.9082
      31 -88.9207      32 -88.9034      33 -88.9211      34 -88.9177      35 -88.9301
      36 -88.9312      37 -88.9658      38 -88.9548      39 -88.9789      40 -88.9687
      41 -89.0240      42 -89.0279      43 -89.1536      44 -89.1458      45 -88.9221
      46 -88.9182      47 -88.3090      48 -88.3179
 
 
 
 E-fermi :   4.0335     XC(G=0):  -7.9794     alpha+bet : -9.4007


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.2415      1.00000
      2     -13.0918      1.00000
      3     -12.8257      1.00000
      4     -12.4792      1.00000
      5     -12.0851      1.00000
      6     -11.7063      1.00000
      7     -11.4225      1.00000
      8     -11.2830      1.00000
      9     -11.2431      1.00000
     10     -11.1974      1.00000
     11     -11.1557      1.00000
     12     -11.1545      1.00000
     13     -11.1054      1.00000
     14     -11.1043      1.00000
     15     -10.8145      1.00000
     16     -10.7608      1.00000
     17      -8.8087      1.00000
     18      -8.7589      1.00000
     19      -8.7453      1.00000
     20      -8.7063      1.00000
     21      -8.6853      1.00000
     22      -8.6567      1.00000
     23      -8.6108      1.00000
     24      -8.5971      1.00000
     25      -8.4912      1.00000
     26      -8.2689      1.00000
     27      -8.2469      1.00000
     28      -8.2089      1.00000
     29      -7.9446      1.00000
     30      -7.6448      1.00000
     31      -7.4482      1.00000
     32      -7.3482      1.00000
     33      -3.4472      1.00000
     34      -3.4445      1.00000
     35      -3.3498      1.00000
     36      -3.3327      1.00000
     37      -3.2655      1.00000
     38      -3.2527      1.00000
     39      -3.1316      1.00000
     40      -3.0750      1.00000
     41      -3.0632      1.00000
     42      -3.0373      1.00000
     43      -2.8223      1.00000
     44      -2.7791      1.00000
     45      -2.7623      1.00000
     46      -2.5851      1.00000
     47      -2.5182      1.00000
     48      -2.4693      1.00000
     49      -2.3899      1.00000
     50      -2.3436      1.00000
     51      -2.2761      1.00000
     52      -2.1256      1.00000
     53      -2.1086      1.00000
     54      -1.9906      1.00000
     55      -1.9731      1.00000
     56      -1.7567      1.00000
     57      -1.7222      1.00000
     58      -1.5645      1.00000
     59      -1.3876      1.00000
     60      -1.3575      1.00000
     61      -1.3378      1.00000
     62      -1.3117      1.00000
     63      -1.2534      1.00000
     64      -1.2191      1.00000
     65      -1.1915      1.00000
     66      -1.1833      1.00000
     67      -1.1652      1.00000
     68      -1.1492      1.00000
     69      -1.1426      1.00000
     70      -1.1182      1.00000
     71      -1.0891      1.00000
     72      -1.0481      1.00000
     73      -1.0118      1.00000
     74      -0.7427      1.00000
     75      -0.7237      1.00000
     76      -0.5597      1.00000
     77      -0.4920      1.00000
     78      -0.3277      1.00000
     79      -0.3194      1.00000
     80      -0.3128      1.00000
     81      -0.2682      1.00000
     82      -0.2302      1.00000
     83      -0.1704      1.00000
     84      -0.1586      1.00000
     85      -0.1143      1.00000
     86      -0.0607      1.00000
     87      -0.0378      1.00000
     88       0.0965      1.00000
     89       0.1086      1.00000
     90       0.1271      1.00000
     91       0.1878      1.00000
     92       0.2226      1.00000
     93       0.2609      1.00000
     94       0.2664      1.00000
     95       0.3449      1.00000
     96       0.3907      1.00000
     97       0.4129      1.00000
     98       0.4694      1.00000
     99       0.6479      1.00000
    100       0.6631      1.00000
    101       0.7220      1.00000
    102       0.7598      1.00000
    103       0.8320      1.00000
    104       0.8583      1.00000
    105       0.9025      1.00000
    106       0.9220      1.00000
    107       0.9843      1.00000
    108       1.0588      1.00000
    109       1.3189      1.00000
    110       1.3866      1.00000
    111       1.4073      1.00000
    112       1.4960      1.00000
    113       2.3280      1.00000
    114       2.4618      1.00000
    115       2.5073      1.00000
    116       2.5314      1.00000
    117       2.5502      1.00000
    118       2.5640      1.00000
    119       2.6194      1.00000
    120       2.6384      1.00000
    121       2.7067      1.00000
    122       2.7435      1.00000
    123       2.8073      1.00000
    124       2.8464      1.00000
    125       2.8622      1.00000
    126       2.8864      1.00000
    127       2.8945      1.00000
    128       2.9337      1.00000
    129       2.9759      1.00000
    130       2.9994      1.00000
    131       3.0046      1.00000
    132       3.0129      1.00000
    133       3.0480      1.00000
    134       3.0499      1.00000
    135       3.0742      1.00000
    136       3.0817      1.00000
    137       3.1029      1.00000
    138       3.1122      1.00000
    139       3.1225      1.00000
    140       3.1300      1.00000
    141       3.1536      1.00000
    142       3.1635      1.00000
    143       3.1735      1.00000
    144       3.1775      1.00000
    145       3.1871      1.00000
    146       3.2052      1.00000
    147       3.2196      1.00000
    148       3.2226      1.00000
    149       3.2498      1.00000
    150       3.2776      1.00000
    151       3.3004      1.00000
    152       3.3640      1.00000
    153       3.3941      1.00000
    154       3.4111      1.00000
    155       3.4225      1.00000
    156       3.4541      1.00000
    157       3.4633      1.00000
    158       3.5009      1.00000
    159       3.5436      1.00000
    160       3.5730      1.00000
    161       4.1736      0.00004
    162       4.2622      0.00000
    163       4.3713      0.00000
    164       4.5612      0.00000
    165       4.6023      0.00000
    166       4.6514      0.00000
    167       4.8636      0.00000
    168       4.8699      0.00000
    169       4.9353      0.00000
    170       4.9741      0.00000
    171       4.9762      0.00000
    172       4.9944      0.00000
    173       5.0473      0.00000
    174       5.1142      0.00000
    175       5.1775      0.00000
    176       5.2578      0.00000
    177       5.2905      0.00000
    178       5.3166      0.00000
    179       5.4802      0.00000
    180       5.8030      0.00000
    181       5.8272      0.00000
    182       6.1525      0.00000
    183       6.1803      0.00000
    184       6.2137      0.00000
    185       6.2372      0.00000
    186       6.2643      0.00000
    187       6.2905      0.00000
    188       6.3568      0.00000
    189       6.4186      0.00000
    190       6.4520      0.00000
    191       6.4609      0.00000
    192       6.4960      0.00000
    193       6.5516      0.00000
    194       6.5704      0.00000
    195       6.6046      0.00000
    196       6.6661      0.00000
    197       6.6845      0.00000
    198       6.7435      0.00000
    199       6.7488      0.00000
    200       6.7663      0.00000
    201       6.8227      0.00000
    202       6.9332      0.00000
    203       6.9543      0.00000
    204       7.0097      0.00000
    205       7.0576      0.00000
    206       7.1407      0.00000
    207       7.2064      0.00000
    208       7.3035      0.00000
    209       8.2308      0.00000
    210       8.3939      0.00000
    211       8.8448      0.00000
    212       8.8660      0.00000
    213       9.1298      0.00000
    214       9.6570      0.00000
    215       9.8999      0.00000
    216       9.9319      0.00000
    217      10.0023      0.00000
    218      10.1870      0.00000
    219      10.2547      0.00000
    220      10.3288      0.00000
    221      10.3738      0.00000
    222      10.3778      0.00000
    223      10.5272      0.00000
    224      10.6379      0.00000
    225      10.6975      0.00000
    226      10.8329      0.00000
    227      10.8605      0.00000
    228      10.9193      0.00000
    229      11.0237      0.00000
    230      11.0501      0.00000
    231      11.2182      0.00000
    232      11.2542      0.00000
    233      11.5305      0.00000
    234      11.6046      0.00000
    235      11.8484      0.00000
    236      12.0578      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0972      1.00000
      2     -12.9505      1.00000
      3     -12.6907      1.00000
      4     -12.3541      1.00000
      5     -11.9746      1.00000
      6     -11.6166      1.00000
      7     -11.4985      1.00000
      8     -11.4167      1.00000
      9     -11.3597      1.00000
     10     -11.3196      1.00000
     11     -11.2350      1.00000
     12     -11.1964      1.00000
     13     -11.1672      1.00000
     14     -11.1408      1.00000
     15     -10.9182      1.00000
     16     -10.8609      1.00000
     17      -8.7865      1.00000
     18      -8.7446      1.00000
     19      -8.7162      1.00000
     20      -8.7011      1.00000
     21      -8.6654      1.00000
     22      -8.6434      1.00000
     23      -8.6298      1.00000
     24      -8.5680      1.00000
     25      -8.4607      1.00000
     26      -8.3176      1.00000
     27      -8.2200      1.00000
     28      -8.1623      1.00000
     29      -8.0422      1.00000
     30      -7.7947      1.00000
     31      -7.6100      1.00000
     32      -7.5334      1.00000
     33      -3.7383      1.00000
     34      -3.7300      1.00000
     35      -3.5673      1.00000
     36      -3.5345      1.00000
     37      -3.3619      1.00000
     38      -3.2804      1.00000
     39      -3.1869      1.00000
     40      -3.1218      1.00000
     41      -3.0236      1.00000
     42      -2.9684      1.00000
     43      -2.8405      1.00000
     44      -2.7656      1.00000
     45      -2.7150      1.00000
     46      -2.6067      1.00000
     47      -2.4596      1.00000
     48      -2.3970      1.00000
     49      -2.2932      1.00000
     50      -2.2580      1.00000
     51      -2.1996      1.00000
     52      -2.1721      1.00000
     53      -2.1521      1.00000
     54      -2.1217      1.00000
     55      -1.9419      1.00000
     56      -1.8585      1.00000
     57      -1.7838      1.00000
     58      -1.7428      1.00000
     59      -1.6980      1.00000
     60      -1.6632      1.00000
     61      -1.6179      1.00000
     62      -1.5988      1.00000
     63      -1.3870      1.00000
     64      -1.3104      1.00000
     65      -1.2383      1.00000
     66      -1.2039      1.00000
     67      -1.1646      1.00000
     68      -0.8562      1.00000
     69      -0.7610      1.00000
     70      -0.7123      1.00000
     71      -0.6451      1.00000
     72      -0.6273      1.00000
     73      -0.5818      1.00000
     74      -0.5639      1.00000
     75      -0.4970      1.00000
     76      -0.4260      1.00000
     77      -0.3964      1.00000
     78      -0.3314      1.00000
     79      -0.2962      1.00000
     80      -0.1930      1.00000
     81      -0.1392      1.00000
     82      -0.1072      1.00000
     83      -0.0406      1.00000
     84      -0.0173      1.00000
     85       0.0170      1.00000
     86       0.0596      1.00000
     87       0.0665      1.00000
     88       0.1217      1.00000
     89       0.1377      1.00000
     90       0.1710      1.00000
     91       0.1954      1.00000
     92       0.2516      1.00000
     93       0.2666      1.00000
     94       0.2965      1.00000
     95       0.3481      1.00000
     96       0.4690      1.00000
     97       0.5070      1.00000
     98       0.6268      1.00000
     99       0.6695      1.00000
    100       0.6867      1.00000
    101       0.7541      1.00000
    102       0.7976      1.00000
    103       0.8389      1.00000
    104       0.8494      1.00000
    105       0.9269      1.00000
    106       1.1336      1.00000
    107       1.2335      1.00000
    108       1.2729      1.00000
    109       1.5032      1.00000
    110       1.5476      1.00000
    111       1.6590      1.00000
    112       1.8149      1.00000
    113       2.3934      1.00000
    114       2.5297      1.00000
    115       2.5857      1.00000
    116       2.6393      1.00000
    117       2.6733      1.00000
    118       2.6950      1.00000
    119       2.7107      1.00000
    120       2.7346      1.00000
    121       2.7478      1.00000
    122       2.7669      1.00000
    123       2.7965      1.00000
    124       2.8103      1.00000
    125       2.8462      1.00000
    126       2.8607      1.00000
    127       2.8936      1.00000
    128       2.9192      1.00000
    129       2.9230      1.00000
    130       2.9546      1.00000
    131       2.9662      1.00000
    132       2.9760      1.00000
    133       2.9905      1.00000
    134       3.0021      1.00000
    135       3.0177      1.00000
    136       3.0392      1.00000
    137       3.0525      1.00000
    138       3.0678      1.00000
    139       3.0778      1.00000
    140       3.0977      1.00000
    141       3.1229      1.00000
    142       3.1370      1.00000
    143       3.1573      1.00000
    144       3.1707      1.00000
    145       3.1847      1.00000
    146       3.1934      1.00000
    147       3.2240      1.00000
    148       3.2473      1.00000
    149       3.2649      1.00000
    150       3.2824      1.00000
    151       3.3124      1.00000
    152       3.3407      1.00000
    153       3.3581      1.00000
    154       3.3777      1.00000
    155       3.4326      1.00000
    156       3.4483      1.00000
    157       3.4609      1.00000
    158       3.5042      1.00000
    159       3.5140      1.00000
    160       3.5346      1.00000
    161       4.1344      0.00216
    162       4.3040      0.00000
    163       4.5240      0.00000
    164       4.5529      0.00000
    165       4.5886      0.00000
    166       4.6567      0.00000
    167       4.8055      0.00000
    168       4.9052      0.00000
    169       4.9457      0.00000
    170       4.9982      0.00000
    171       5.0499      0.00000
    172       5.0694      0.00000
    173       5.0909      0.00000
    174       5.1803      0.00000
    175       5.2451      0.00000
    176       5.2874      0.00000
    177       5.3450      0.00000
    178       5.3845      0.00000
    179       5.5588      0.00000
    180       5.6671      0.00000
    181       5.8020      0.00000
    182       5.8814      0.00000
    183       6.0200      0.00000
    184       6.0873      0.00000
    185       6.1474      0.00000
    186       6.1646      0.00000
    187       6.2600      0.00000
    188       6.2899      0.00000
    189       6.3223      0.00000
    190       6.3354      0.00000
    191       6.3968      0.00000
    192       6.4269      0.00000
    193       6.4506      0.00000
    194       6.4810      0.00000
    195       6.4980      0.00000
    196       6.5169      0.00000
    197       6.5647      0.00000
    198       6.6021      0.00000
    199       6.6214      0.00000
    200       6.6489      0.00000
    201       6.6789      0.00000
    202       6.7133      0.00000
    203       6.7206      0.00000
    204       6.7337      0.00000
    205       6.7709      0.00000
    206       6.7981      0.00000
    207       6.9576      0.00000
    208       7.0748      0.00000
    209       8.3903      0.00000
    210       8.5295      0.00000
    211       9.1056      0.00000
    212       9.1689      0.00000
    213       9.2996      0.00000
    214       9.6948      0.00000
    215      10.0352      0.00000
    216      10.1936      0.00000
    217      10.2983      0.00000
    218      10.3111      0.00000
    219      10.3450      0.00000
    220      10.3525      0.00000
    221      10.4502      0.00000
    222      10.4889      0.00000
    223      10.5311      0.00000
    224      10.5922      0.00000
    225      10.7289      0.00000
    226      10.7882      0.00000
    227      10.9203      0.00000
    228      10.9588      0.00000
    229      10.9762      0.00000
    230      11.0218      0.00000
    231      11.0866      0.00000
    232      11.1101      0.00000
    233      11.2725      0.00000
    234      11.3149      0.00000
    235      11.3652      0.00000
    236      11.4611      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.6870      1.00000
      2     -12.5508      1.00000
      3     -12.3129      1.00000
      4     -12.0911      1.00000
      5     -12.0111      1.00000
      6     -11.9761      1.00000
      7     -11.7869      1.00000
      8     -11.6820      1.00000
      9     -11.5616      1.00000
     10     -11.3918      1.00000
     11     -11.3390      1.00000
     12     -11.2162      1.00000
     13     -11.1649      1.00000
     14     -11.1102      1.00000
     15     -11.0788      1.00000
     16     -11.0064      1.00000
     17      -8.7052      1.00000
     18      -8.6892      1.00000
     19      -8.6382      1.00000
     20      -8.6254      1.00000
     21      -8.6006      1.00000
     22      -8.5680      1.00000
     23      -8.5493      1.00000
     24      -8.5092      1.00000
     25      -8.4922      1.00000
     26      -8.4484      1.00000
     27      -8.3460      1.00000
     28      -8.1864      1.00000
     29      -8.1343      1.00000
     30      -8.0764      1.00000
     31      -7.8831      1.00000
     32      -7.8291      1.00000
     33      -3.7165      1.00000
     34      -3.7032      1.00000
     35      -3.5691      1.00000
     36      -3.5312      1.00000
     37      -3.4219      1.00000
     38      -3.3865      1.00000
     39      -3.3579      1.00000
     40      -3.2829      1.00000
     41      -3.2717      1.00000
     42      -3.2524      1.00000
     43      -3.1829      1.00000
     44      -3.0960      1.00000
     45      -3.0553      1.00000
     46      -2.9434      1.00000
     47      -2.8848      1.00000
     48      -2.8148      1.00000
     49      -2.6144      1.00000
     50      -2.4661      1.00000
     51      -2.3997      1.00000
     52      -2.3447      1.00000
     53      -2.3214      1.00000
     54      -2.1862      1.00000
     55      -1.8943      1.00000
     56      -1.7281      1.00000
     57      -1.6018      1.00000
     58      -1.5541      1.00000
     59      -1.4905      1.00000
     60      -1.2701      1.00000
     61      -1.1918      1.00000
     62      -1.1336      1.00000
     63      -1.0402      1.00000
     64      -0.9813      1.00000
     65      -0.9359      1.00000
     66      -0.9019      1.00000
     67      -0.7395      1.00000
     68      -0.6910      1.00000
     69      -0.6488      1.00000
     70      -0.6325      1.00000
     71      -0.5338      1.00000
     72      -0.4540      1.00000
     73      -0.4247      1.00000
     74      -0.2983      1.00000
     75      -0.2677      1.00000
     76      -0.2322      1.00000
     77      -0.2094      1.00000
     78      -0.1916      1.00000
     79      -0.1129      1.00000
     80      -0.0780      1.00000
     81      -0.0486      1.00000
     82      -0.0122      1.00000
     83       0.0293      1.00000
     84       0.0610      1.00000
     85       0.0930      1.00000
     86       0.1610      1.00000
     87       0.1903      1.00000
     88       0.2640      1.00000
     89       0.2855      1.00000
     90       0.3078      1.00000
     91       0.3329      1.00000
     92       0.3774      1.00000
     93       0.4246      1.00000
     94       0.4662      1.00000
     95       0.5416      1.00000
     96       0.6254      1.00000
     97       0.6627      1.00000
     98       0.7644      1.00000
     99       0.8196      1.00000
    100       0.8716      1.00000
    101       0.9074      1.00000
    102       0.9586      1.00000
    103       1.0042      1.00000
    104       1.0366      1.00000
    105       1.1460      1.00000
    106       1.2097      1.00000
    107       1.3337      1.00000
    108       1.4392      1.00000
    109       1.4837      1.00000
    110       1.6192      1.00000
    111       1.7516      1.00000
    112       1.8168      1.00000
    113       2.3649      1.00000
    114       2.5313      1.00000
    115       2.5605      1.00000
    116       2.5815      1.00000
    117       2.5925      1.00000
    118       2.6078      1.00000
    119       2.6370      1.00000
    120       2.6616      1.00000
    121       2.6889      1.00000
    122       2.6982      1.00000
    123       2.7400      1.00000
    124       2.7721      1.00000
    125       2.8235      1.00000
    126       2.8558      1.00000
    127       2.8743      1.00000
    128       2.8882      1.00000
    129       2.9269      1.00000
    130       2.9467      1.00000
    131       2.9660      1.00000
    132       2.9858      1.00000
    133       2.9978      1.00000
    134       3.0033      1.00000
    135       3.0248      1.00000
    136       3.0425      1.00000
    137       3.0692      1.00000
    138       3.0975      1.00000
    139       3.1105      1.00000
    140       3.1212      1.00000
    141       3.1325      1.00000
    142       3.1516      1.00000
    143       3.1786      1.00000
    144       3.1940      1.00000
    145       3.2121      1.00000
    146       3.2415      1.00000
    147       3.2609      1.00000
    148       3.3002      1.00000
    149       3.3360      1.00000
    150       3.3616      1.00000
    151       3.3922      1.00000
    152       3.4140      1.00000
    153       3.4265      1.00000
    154       3.4403      1.00000
    155       3.4757      1.00000
    156       3.4860      1.00000
    157       3.5213      1.00000
    158       3.5525      1.00000
    159       3.6112      1.00000
    160       3.6262      1.00000
    161       4.0108      0.74012
    162       4.1497      0.00051
    163       4.5710      0.00000
    164       4.5888      0.00000
    165       4.8401      0.00000
    166       4.8972      0.00000
    167       4.9454      0.00000
    168       4.9714      0.00000
    169       4.9897      0.00000
    170       5.0919      0.00000
    171       5.1166      0.00000
    172       5.1735      0.00000
    173       5.2133      0.00000
    174       5.2312      0.00000
    175       5.2526      0.00000
    176       5.2969      0.00000
    177       5.3186      0.00000
    178       5.3404      0.00000
    179       5.4338      0.00000
    180       5.4805      0.00000
    181       5.5061      0.00000
    182       5.5535      0.00000
    183       5.5742      0.00000
    184       5.6435      0.00000
    185       5.7464      0.00000
    186       5.7710      0.00000
    187       5.9077      0.00000
    188       5.9126      0.00000
    189       5.9466      0.00000
    190       5.9974      0.00000
    191       6.1285      0.00000
    192       6.1564      0.00000
    193       6.2212      0.00000
    194       6.2551      0.00000
    195       6.3422      0.00000
    196       6.4346      0.00000
    197       6.4687      0.00000
    198       6.4876      0.00000
    199       6.5384      0.00000
    200       6.5730      0.00000
    201       6.6581      0.00000
    202       6.6732      0.00000
    203       6.7090      0.00000
    204       6.8091      0.00000
    205       6.9004      0.00000
    206       6.9219      0.00000
    207       7.0542      0.00000
    208       7.1187      0.00000
    209       8.6570      0.00000
    210       8.7058      0.00000
    211       9.3576      0.00000
    212       9.4250      0.00000
    213       9.6210      0.00000
    214       9.8819      0.00000
    215       9.9735      0.00000
    216       9.9808      0.00000
    217      10.0291      0.00000
    218      10.1093      0.00000
    219      10.2543      0.00000
    220      10.2758      0.00000
    221      10.3202      0.00000
    222      10.3256      0.00000
    223      10.3594      0.00000
    224      10.4155      0.00000
    225      10.4750      0.00000
    226      10.5217      0.00000
    227      10.5486      0.00000
    228      10.5920      0.00000
    229      10.6331      0.00000
    230      10.6603      0.00000
    231      10.7558      0.00000
    232      10.7720      0.00000
    233      10.8983      0.00000
    234      10.9146      0.00000
    235      11.0563      0.00000
    236      11.1632      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -13.0972      1.00000
      2     -12.9505      1.00000
      3     -12.6906      1.00000
      4     -12.3536      1.00000
      5     -11.9733      1.00000
      6     -11.6136      1.00000
      7     -11.5002      1.00000
      8     -11.4187      1.00000
      9     -11.3561      1.00000
     10     -11.3240      1.00000
     11     -11.2380      1.00000
     12     -11.1942      1.00000
     13     -11.1686      1.00000
     14     -11.1415      1.00000
     15     -10.9139      1.00000
     16     -10.8560      1.00000
     17      -8.7828      1.00000
     18      -8.7296      1.00000
     19      -8.6917      1.00000
     20      -8.6729      1.00000
     21      -8.6608      1.00000
     22      -8.6249      1.00000
     23      -8.5725      1.00000
     24      -8.5624      1.00000
     25      -8.5224      1.00000
     26      -8.3362      1.00000
     27      -8.2367      1.00000
     28      -8.1796      1.00000
     29      -8.0804      1.00000
     30      -7.8156      1.00000
     31      -7.6447      1.00000
     32      -7.5620      1.00000
     33      -3.4990      1.00000
     34      -3.4853      1.00000
     35      -3.4130      1.00000
     36      -3.3848      1.00000
     37      -3.2980      1.00000
     38      -3.2754      1.00000
     39      -3.2366      1.00000
     40      -3.2119      1.00000
     41      -3.1342      1.00000
     42      -3.1043      1.00000
     43      -2.9304      1.00000
     44      -2.9066      1.00000
     45      -2.8335      1.00000
     46      -2.6556      1.00000
     47      -2.6203      1.00000
     48      -2.5240      1.00000
     49      -2.4962      1.00000
     50      -2.3556      1.00000
     51      -2.2862      1.00000
     52      -2.2619      1.00000
     53      -2.1270      1.00000
     54      -2.0809      1.00000
     55      -2.0210      1.00000
     56      -1.9569      1.00000
     57      -1.7878      1.00000
     58      -1.7218      1.00000
     59      -1.6112      1.00000
     60      -1.5922      1.00000
     61      -1.4360      1.00000
     62      -1.4144      1.00000
     63      -1.1725      1.00000
     64      -1.0818      1.00000
     65      -1.0719      1.00000
     66      -1.0396      1.00000
     67      -0.9322      1.00000
     68      -0.8664      1.00000
     69      -0.8023      1.00000
     70      -0.7021      1.00000
     71      -0.6720      1.00000
     72      -0.6613      1.00000
     73      -0.6224      1.00000
     74      -0.5543      1.00000
     75      -0.5025      1.00000
     76      -0.4612      1.00000
     77      -0.3999      1.00000
     78      -0.3819      1.00000
     79      -0.3551      1.00000
     80      -0.3265      1.00000
     81      -0.2894      1.00000
     82      -0.2720      1.00000
     83      -0.1099      1.00000
     84      -0.0671      1.00000
     85      -0.0230      1.00000
     86      -0.0051      1.00000
     87       0.0385      1.00000
     88       0.0672      1.00000
     89       0.1309      1.00000
     90       0.1615      1.00000
     91       0.2385      1.00000
     92       0.2661      1.00000
     93       0.2864      1.00000
     94       0.3360      1.00000
     95       0.3983      1.00000
     96       0.4278      1.00000
     97       0.5191      1.00000
     98       0.6080      1.00000
     99       0.6634      1.00000
    100       0.8182      1.00000
    101       0.8437      1.00000
    102       0.8552      1.00000
    103       0.8640      1.00000
    104       0.8836      1.00000
    105       0.9831      1.00000
    106       1.2202      1.00000
    107       1.3314      1.00000
    108       1.3649      1.00000
    109       1.5280      1.00000
    110       1.5719      1.00000
    111       1.7035      1.00000
    112       1.7802      1.00000
    113       2.3699      1.00000
    114       2.5103      1.00000
    115       2.5431      1.00000
    116       2.5840      1.00000
    117       2.6050      1.00000
    118       2.6579      1.00000
    119       2.6867      1.00000
    120       2.7093      1.00000
    121       2.7235      1.00000
    122       2.7510      1.00000
    123       2.7663      1.00000
    124       2.7982      1.00000
    125       2.8462      1.00000
    126       2.8618      1.00000
    127       2.8770      1.00000
    128       2.9084      1.00000
    129       2.9273      1.00000
    130       2.9566      1.00000
    131       2.9764      1.00000
    132       2.9782      1.00000
    133       2.9939      1.00000
    134       3.0126      1.00000
    135       3.0338      1.00000
    136       3.0448      1.00000
    137       3.0548      1.00000
    138       3.0665      1.00000
    139       3.0799      1.00000
    140       3.0893      1.00000
    141       3.1095      1.00000
    142       3.1308      1.00000
    143       3.1545      1.00000
    144       3.1727      1.00000
    145       3.1838      1.00000
    146       3.1932      1.00000
    147       3.2214      1.00000
    148       3.2532      1.00000
    149       3.2691      1.00000
    150       3.2856      1.00000
    151       3.3084      1.00000
    152       3.3613      1.00000
    153       3.3913      1.00000
    154       3.3951      1.00000
    155       3.4142      1.00000
    156       3.4405      1.00000
    157       3.4612      1.00000
    158       3.5039      1.00000
    159       3.5170      1.00000
    160       3.5543      1.00000
    161       4.1036      0.02380
    162       4.2766      0.00000
    163       4.4704      0.00000
    164       4.5202      0.00000
    165       4.5909      0.00000
    166       4.7174      0.00000
    167       4.8807      0.00000
    168       4.8936      0.00000
    169       4.9512      0.00000
    170       4.9651      0.00000
    171       4.9870      0.00000
    172       5.0616      0.00000
    173       5.0993      0.00000
    174       5.1471      0.00000
    175       5.1658      0.00000
    176       5.2202      0.00000
    177       5.2614      0.00000
    178       5.3427      0.00000
    179       5.5787      0.00000
    180       5.6196      0.00000
    181       5.7464      0.00000
    182       5.8962      0.00000
    183       5.9037      0.00000
    184       5.9225      0.00000
    185       6.0031      0.00000
    186       6.1282      0.00000
    187       6.1587      0.00000
    188       6.1982      0.00000
    189       6.3041      0.00000
    190       6.3324      0.00000
    191       6.3743      0.00000
    192       6.3891      0.00000
    193       6.4142      0.00000
    194       6.4637      0.00000
    195       6.4852      0.00000
    196       6.5052      0.00000
    197       6.5880      0.00000
    198       6.6188      0.00000
    199       6.7238      0.00000
    200       6.7583      0.00000
    201       6.8083      0.00000
    202       6.8533      0.00000
    203       6.8857      0.00000
    204       6.9945      0.00000
    205       7.0231      0.00000
    206       7.1079      0.00000
    207       7.1263      0.00000
    208       7.1416      0.00000
    209       8.3429      0.00000
    210       8.4541      0.00000
    211       8.8007      0.00000
    212       8.8338      0.00000
    213       9.1438      0.00000
    214       9.6173      0.00000
    215      10.0336      0.00000
    216      10.2061      0.00000
    217      10.2500      0.00000
    218      10.3071      0.00000
    219      10.3456      0.00000
    220      10.4237      0.00000
    221      10.4660      0.00000
    222      10.4973      0.00000
    223      10.5292      0.00000
    224      10.6677      0.00000
    225      10.6710      0.00000
    226      10.7695      0.00000
    227      10.8065      0.00000
    228      10.8741      0.00000
    229      10.8895      0.00000
    230      10.9650      0.00000
    231      11.0252      0.00000
    232      11.0699      0.00000
    233      11.1120      0.00000
    234      11.2835      0.00000
    235      11.3809      0.00000
    236      11.4606      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9563      1.00000
      2     -12.8130      1.00000
      3     -12.5603      1.00000
      4     -12.2350      1.00000
      5     -11.8723      1.00000
      6     -11.5377      1.00000
      7     -11.4951      1.00000
      8     -11.4207      1.00000
      9     -11.3775      1.00000
     10     -11.3734      1.00000
     11     -11.3109      1.00000
     12     -11.3043      1.00000
     13     -11.2963      1.00000
     14     -11.1698      1.00000
     15     -11.0084      1.00000
     16     -10.9522      1.00000
     17      -8.8194      1.00000
     18      -8.7794      1.00000
     19      -8.7502      1.00000
     20      -8.7254      1.00000
     21      -8.7141      1.00000
     22      -8.6759      1.00000
     23      -8.6008      1.00000
     24      -8.5253      1.00000
     25      -8.4756      1.00000
     26      -8.4084      1.00000
     27      -8.2633      1.00000
     28      -8.2052      1.00000
     29      -8.1475      1.00000
     30      -7.9684      1.00000
     31      -7.7912      1.00000
     32      -7.7256      1.00000
     33      -3.6469      1.00000
     34      -3.6397      1.00000
     35      -3.5336      1.00000
     36      -3.5206      1.00000
     37      -3.4210      1.00000
     38      -3.3927      1.00000
     39      -3.2932      1.00000
     40      -3.2430      1.00000
     41      -3.0597      1.00000
     42      -3.0236      1.00000
     43      -2.8755      1.00000
     44      -2.7311      1.00000
     45      -2.6500      1.00000
     46      -2.5969      1.00000
     47      -2.4841      1.00000
     48      -2.4148      1.00000
     49      -2.3562      1.00000
     50      -2.3113      1.00000
     51      -2.2307      1.00000
     52      -2.1685      1.00000
     53      -2.1307      1.00000
     54      -2.0679      1.00000
     55      -2.0085      1.00000
     56      -1.9866      1.00000
     57      -1.9166      1.00000
     58      -1.7958      1.00000
     59      -1.6844      1.00000
     60      -1.5299      1.00000
     61      -1.4572      1.00000
     62      -1.4364      1.00000
     63      -1.3185      1.00000
     64      -1.2477      1.00000
     65      -1.2195      1.00000
     66      -1.1003      1.00000
     67      -1.0217      1.00000
     68      -0.8230      1.00000
     69      -0.7448      1.00000
     70      -0.6989      1.00000
     71      -0.6584      1.00000
     72      -0.5925      1.00000
     73      -0.5602      1.00000
     74      -0.5361      1.00000
     75      -0.4707      1.00000
     76      -0.4391      1.00000
     77      -0.2904      1.00000
     78      -0.2555      1.00000
     79      -0.2043      1.00000
     80      -0.1675      1.00000
     81      -0.1268      1.00000
     82      -0.0288      1.00000
     83       0.0062      1.00000
     84       0.0143      1.00000
     85       0.0661      1.00000
     86       0.1371      1.00000
     87       0.1746      1.00000
     88       0.1904      1.00000
     89       0.2474      1.00000
     90       0.3080      1.00000
     91       0.3407      1.00000
     92       0.3931      1.00000
     93       0.4170      1.00000
     94       0.4642      1.00000
     95       0.4866      1.00000
     96       0.5548      1.00000
     97       0.6342      1.00000
     98       0.7075      1.00000
     99       0.7214      1.00000
    100       0.7456      1.00000
    101       0.8203      1.00000
    102       0.9572      1.00000
    103       0.9721      1.00000
    104       1.0450      1.00000
    105       1.1991      1.00000
    106       1.3068      1.00000
    107       1.3523      1.00000
    108       1.3947      1.00000
    109       1.4627      1.00000
    110       1.5907      1.00000
    111       1.7173      1.00000
    112       1.7547      1.00000
    113       2.3794      1.00000
    114       2.5835      1.00000
    115       2.6125      1.00000
    116       2.6438      1.00000
    117       2.6775      1.00000
    118       2.6996      1.00000
    119       2.7263      1.00000
    120       2.7456      1.00000
    121       2.7585      1.00000
    122       2.7776      1.00000
    123       2.7906      1.00000
    124       2.8111      1.00000
    125       2.8213      1.00000
    126       2.8463      1.00000
    127       2.8737      1.00000
    128       2.8837      1.00000
    129       2.8926      1.00000
    130       2.9027      1.00000
    131       2.9157      1.00000
    132       2.9313      1.00000
    133       2.9436      1.00000
    134       2.9703      1.00000
    135       2.9765      1.00000
    136       2.9991      1.00000
    137       3.0159      1.00000
    138       3.0508      1.00000
    139       3.0724      1.00000
    140       3.0891      1.00000
    141       3.1231      1.00000
    142       3.1384      1.00000
    143       3.1699      1.00000
    144       3.1807      1.00000
    145       3.1912      1.00000
    146       3.2130      1.00000
    147       3.2325      1.00000
    148       3.2586      1.00000
    149       3.2715      1.00000
    150       3.2767      1.00000
    151       3.3010      1.00000
    152       3.3261      1.00000
    153       3.3453      1.00000
    154       3.3733      1.00000
    155       3.4250      1.00000
    156       3.4350      1.00000
    157       3.4600      1.00000
    158       3.5121      1.00000
    159       3.5293      1.00000
    160       3.5548      1.00000
    161       4.1406      0.00122
    162       4.3005      0.00000
    163       4.3846      0.00000
    164       4.4245      0.00000
    165       4.6552      0.00000
    166       4.7515      0.00000
    167       4.8663      0.00000
    168       4.9225      0.00000
    169       5.0248      0.00000
    170       5.0457      0.00000
    171       5.0740      0.00000
    172       5.1053      0.00000
    173       5.1904      0.00000
    174       5.2260      0.00000
    175       5.2734      0.00000
    176       5.3381      0.00000
    177       5.3688      0.00000
    178       5.5287      0.00000
    179       5.5428      0.00000
    180       5.6603      0.00000
    181       5.6991      0.00000
    182       5.7487      0.00000
    183       5.8004      0.00000
    184       5.8822      0.00000
    185       5.9198      0.00000
    186       5.9432      0.00000
    187       5.9953      0.00000
    188       6.0935      0.00000
    189       6.0994      0.00000
    190       6.1846      0.00000
    191       6.2063      0.00000
    192       6.2707      0.00000
    193       6.3111      0.00000
    194       6.3575      0.00000
    195       6.3937      0.00000
    196       6.4415      0.00000
    197       6.4907      0.00000
    198       6.5023      0.00000
    199       6.6296      0.00000
    200       6.7054      0.00000
    201       6.7281      0.00000
    202       6.7433      0.00000
    203       6.7712      0.00000
    204       6.7949      0.00000
    205       6.8298      0.00000
    206       6.8597      0.00000
    207       6.8653      0.00000
    208       6.9628      0.00000
    209       8.4547      0.00000
    210       8.5347      0.00000
    211       8.9814      0.00000
    212       9.0098      0.00000
    213       9.2426      0.00000
    214       9.6436      0.00000
    215      10.0652      0.00000
    216      10.1506      0.00000
    217      10.2010      0.00000
    218      10.2601      0.00000
    219      10.2980      0.00000
    220      10.3327      0.00000
    221      10.3810      0.00000
    222      10.4564      0.00000
    223      10.4888      0.00000
    224      10.5230      0.00000
    225      10.5799      0.00000
    226      10.6582      0.00000
    227      10.7561      0.00000
    228      10.8285      0.00000
    229      10.8555      0.00000
    230      10.9046      0.00000
    231      10.9809      0.00000
    232      11.1062      0.00000
    233      11.2454      0.00000
    234      11.3588      0.00000
    235      11.4323      0.00000
    236      11.4713      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5580      1.00000
      2     -12.4267      1.00000
      3     -12.2001      1.00000
      4     -11.9899      1.00000
      5     -11.9171      1.00000
      6     -11.8845      1.00000
      7     -11.7195      1.00000
      8     -11.6162      1.00000
      9     -11.5366      1.00000
     10     -11.3811      1.00000
     11     -11.3607      1.00000
     12     -11.2874      1.00000
     13     -11.2313      1.00000
     14     -11.1553      1.00000
     15     -11.1456      1.00000
     16     -11.0857      1.00000
     17      -8.8461      1.00000
     18      -8.8168      1.00000
     19      -8.7812      1.00000
     20      -8.7460      1.00000
     21      -8.7183      1.00000
     22      -8.6864      1.00000
     23      -8.6599      1.00000
     24      -8.6152      1.00000
     25      -8.5319      1.00000
     26      -8.5028      1.00000
     27      -8.4365      1.00000
     28      -8.3038      1.00000
     29      -8.2086      1.00000
     30      -8.1503      1.00000
     31      -8.0111      1.00000
     32      -7.9593      1.00000
     33      -3.7088      1.00000
     34      -3.6959      1.00000
     35      -3.6406      1.00000
     36      -3.6153      1.00000
     37      -3.5082      1.00000
     38      -3.4732      1.00000
     39      -3.3085      1.00000
     40      -3.2548      1.00000
     41      -3.0597      1.00000
     42      -3.0123      1.00000
     43      -2.9275      1.00000
     44      -2.8726      1.00000
     45      -2.8357      1.00000
     46      -2.6901      1.00000
     47      -2.6525      1.00000
     48      -2.6109      1.00000
     49      -2.4746      1.00000
     50      -2.4195      1.00000
     51      -2.4049      1.00000
     52      -2.2531      1.00000
     53      -2.1144      1.00000
     54      -2.1064      1.00000
     55      -1.9993      1.00000
     56      -1.7907      1.00000
     57      -1.6778      1.00000
     58      -1.5459      1.00000
     59      -1.4917      1.00000
     60      -1.3959      1.00000
     61      -1.3022      1.00000
     62      -1.1991      1.00000
     63      -1.1489      1.00000
     64      -1.0731      1.00000
     65      -1.0007      1.00000
     66      -0.9389      1.00000
     67      -0.7842      1.00000
     68      -0.7074      1.00000
     69      -0.6647      1.00000
     70      -0.6410      1.00000
     71      -0.5399      1.00000
     72      -0.5119      1.00000
     73      -0.4922      1.00000
     74      -0.4518      1.00000
     75      -0.3924      1.00000
     76      -0.3635      1.00000
     77      -0.3234      1.00000
     78      -0.2375      1.00000
     79      -0.1312      1.00000
     80      -0.1076      1.00000
     81       0.0832      1.00000
     82       0.0909      1.00000
     83       0.1445      1.00000
     84       0.2236      1.00000
     85       0.2717      1.00000
     86       0.2962      1.00000
     87       0.4145      1.00000
     88       0.4280      1.00000
     89       0.4450      1.00000
     90       0.4722      1.00000
     91       0.5541      1.00000
     92       0.5744      1.00000
     93       0.6137      1.00000
     94       0.6337      1.00000
     95       0.6856      1.00000
     96       0.7479      1.00000
     97       0.7809      1.00000
     98       0.8480      1.00000
     99       0.8771      1.00000
    100       0.9267      1.00000
    101       0.9529      1.00000
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    103       1.0603      1.00000
    104       1.0889      1.00000
    105       1.1860      1.00000
    106       1.3025      1.00000
    107       1.3973      1.00000
    108       1.5285      1.00000
    109       1.5606      1.00000
    110       1.6007      1.00000
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    112       1.7665      1.00000
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    126       2.7897      1.00000
    127       2.8022      1.00000
    128       2.8394      1.00000
    129       2.8681      1.00000
    130       2.8774      1.00000
    131       2.8930      1.00000
    132       2.9071      1.00000
    133       2.9249      1.00000
    134       2.9363      1.00000
    135       2.9512      1.00000
    136       2.9924      1.00000
    137       3.0054      1.00000
    138       3.0159      1.00000
    139       3.0285      1.00000
    140       3.0481      1.00000
    141       3.0663      1.00000
    142       3.0981      1.00000
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    144       3.1615      1.00000
    145       3.1979      1.00000
    146       3.2277      1.00000
    147       3.2510      1.00000
    148       3.2586      1.00000
    149       3.3083      1.00000
    150       3.3151      1.00000
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    159       3.6492      1.00000
    160       3.6616      1.00000
    161       3.9852      0.91419
    162       4.1174      0.00886
    163       4.4852      0.00000
    164       4.4957      0.00000
    165       4.7627      0.00000
    166       4.8348      0.00000
    167       4.9529      0.00000
    168       5.0827      0.00000
    169       5.1461      0.00000
    170       5.1864      0.00000
    171       5.1959      0.00000
    172       5.2219      0.00000
    173       5.2438      0.00000
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    175       5.3225      0.00000
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    188       5.8904      0.00000
    189       5.9594      0.00000
    190       5.9838      0.00000
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    192       6.1552      0.00000
    193       6.2102      0.00000
    194       6.2404      0.00000
    195       6.2925      0.00000
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    198       6.4501      0.00000
    199       6.4685      0.00000
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    218      10.1532      0.00000
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    233      10.9117      0.00000
    234      10.9526      0.00000
    235      11.1405      0.00000
    236      11.2142      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5581      1.00000
      2     -12.4272      1.00000
      3     -12.2007      1.00000
      4     -11.9895      1.00000
      5     -11.9176      1.00000
      6     -11.8833      1.00000
      7     -11.7182      1.00000
      8     -11.6163      1.00000
      9     -11.5354      1.00000
     10     -11.3800      1.00000
     11     -11.3614      1.00000
     12     -11.2867      1.00000
     13     -11.2320      1.00000
     14     -11.1564      1.00000
     15     -11.1478      1.00000
     16     -11.0845      1.00000
     17      -8.8509      1.00000
     18      -8.8183      1.00000
     19      -8.7879      1.00000
     20      -8.7498      1.00000
     21      -8.7296      1.00000
     22      -8.6900      1.00000
     23      -8.6581      1.00000
     24      -8.5949      1.00000
     25      -8.5196      1.00000
     26      -8.5082      1.00000
     27      -8.4311      1.00000
     28      -8.3089      1.00000
     29      -8.2099      1.00000
     30      -8.1481      1.00000
     31      -8.0118      1.00000
     32      -7.9560      1.00000
     33      -3.7084      1.00000
     34      -3.6988      1.00000
     35      -3.6403      1.00000
     36      -3.6144      1.00000
     37      -3.5071      1.00000
     38      -3.4762      1.00000
     39      -3.3109      1.00000
     40      -3.2477      1.00000
     41      -3.0607      1.00000
     42      -3.0070      1.00000
     43      -2.9228      1.00000
     44      -2.8705      1.00000
     45      -2.8404      1.00000
     46      -2.6863      1.00000
     47      -2.6570      1.00000
     48      -2.6179      1.00000
     49      -2.4743      1.00000
     50      -2.4179      1.00000
     51      -2.4102      1.00000
     52      -2.2536      1.00000
     53      -2.1112      1.00000
     54      -2.1083      1.00000
     55      -1.9979      1.00000
     56      -1.7947      1.00000
     57      -1.6790      1.00000
     58      -1.5411      1.00000
     59      -1.4979      1.00000
     60      -1.3937      1.00000
     61      -1.3020      1.00000
     62      -1.1979      1.00000
     63      -1.1467      1.00000
     64      -1.0678      1.00000
     65      -1.0013      1.00000
     66      -0.9434      1.00000
     67      -0.7879      1.00000
     68      -0.7065      1.00000
     69      -0.6609      1.00000
     70      -0.6412      1.00000
     71      -0.5314      1.00000
     72      -0.5131      1.00000
     73      -0.4973      1.00000
     74      -0.4507      1.00000
     75      -0.3919      1.00000
     76      -0.3680      1.00000
     77      -0.3412      1.00000
     78      -0.2385      1.00000
     79      -0.1337      1.00000
     80      -0.1026      1.00000
     81       0.0736      1.00000
     82       0.0933      1.00000
     83       0.1472      1.00000
     84       0.2393      1.00000
     85       0.2795      1.00000
     86       0.3025      1.00000
     87       0.4061      1.00000
     88       0.4271      1.00000
     89       0.4504      1.00000
     90       0.4699      1.00000
     91       0.5456      1.00000
     92       0.5688      1.00000
     93       0.6004      1.00000
     94       0.6194      1.00000
     95       0.6519      1.00000
     96       0.7416      1.00000
     97       0.7850      1.00000
     98       0.8690      1.00000
     99       0.8872      1.00000
    100       0.9192      1.00000
    101       0.9371      1.00000
    102       0.9942      1.00000
    103       1.0741      1.00000
    104       1.1086      1.00000
    105       1.1901      1.00000
    106       1.3279      1.00000
    107       1.4381      1.00000
    108       1.5002      1.00000
    109       1.5521      1.00000
    110       1.5803      1.00000
    111       1.7680      1.00000
    112       1.7845      1.00000
    113       2.3868      1.00000
    114       2.5461      1.00000
    115       2.5724      1.00000
    116       2.5924      1.00000
    117       2.6174      1.00000
    118       2.6575      1.00000
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    125       2.7790      1.00000
    126       2.7956      1.00000
    127       2.8106      1.00000
    128       2.8411      1.00000
    129       2.8489      1.00000
    130       2.8705      1.00000
    131       2.9060      1.00000
    132       2.9220      1.00000
    133       2.9346      1.00000
    134       2.9544      1.00000
    135       2.9748      1.00000
    136       2.9847      1.00000
    137       2.9942      1.00000
    138       3.0211      1.00000
    139       3.0346      1.00000
    140       3.0490      1.00000
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    142       3.1107      1.00000
    143       3.1392      1.00000
    144       3.1534      1.00000
    145       3.1998      1.00000
    146       3.2242      1.00000
    147       3.2585      1.00000
    148       3.2867      1.00000
    149       3.3180      1.00000
    150       3.3273      1.00000
    151       3.3363      1.00000
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    159       3.5580      1.00000
    160       3.5941      1.00000
    161       3.9407      0.99568
    162       4.0825      0.08306
    163       4.5442      0.00000
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    165       4.7672      0.00000
    166       4.8399      0.00000
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    168       5.0960      0.00000
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    170       5.1659      0.00000
    171       5.1926      0.00000
    172       5.2168      0.00000
    173       5.2596      0.00000
    174       5.2786      0.00000
    175       5.3293      0.00000
    176       5.3613      0.00000
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    183       5.5972      0.00000
    184       5.6948      0.00000
    185       5.7755      0.00000
    186       5.8106      0.00000
    187       5.8260      0.00000
    188       5.9023      0.00000
    189       5.9551      0.00000
    190       5.9925      0.00000
    191       6.1310      0.00000
    192       6.1511      0.00000
    193       6.2210      0.00000
    194       6.2605      0.00000
    195       6.2993      0.00000
    196       6.3332      0.00000
    197       6.3752      0.00000
    198       6.4515      0.00000
    199       6.4590      0.00000
    200       6.4992      0.00000
    201       6.5339      0.00000
    202       6.5711      0.00000
    203       6.6002      0.00000
    204       6.6364      0.00000
    205       6.6895      0.00000
    206       6.7249      0.00000
    207       6.8032      0.00000
    208       6.8267      0.00000
    209       8.6484      0.00000
    210       8.6710      0.00000
    211       9.0924      0.00000
    212       9.1190      0.00000
    213       9.6264      0.00000
    214       9.9191      0.00000
    215      10.0365      0.00000
    216      10.0668      0.00000
    217      10.1061      0.00000
    218      10.1558      0.00000
    219      10.2064      0.00000
    220      10.2214      0.00000
    221      10.2764      0.00000
    222      10.3172      0.00000
    223      10.3429      0.00000
    224      10.3798      0.00000
    225      10.4825      0.00000
    226      10.5092      0.00000
    227      10.5709      0.00000
    228      10.6619      0.00000
    229      10.6972      0.00000
    230      10.7329      0.00000
    231      10.8107      0.00000
    232      10.8670      0.00000
    233      10.9517      0.00000
    234      10.9753      0.00000
    235      11.0811      0.00000
    236      11.2521      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9563      1.00000
      2     -12.8132      1.00000
      3     -12.5606      1.00000
      4     -12.2351      1.00000
      5     -11.8722      1.00000
      6     -11.5374      1.00000
      7     -11.4950      1.00000
      8     -11.4195      1.00000
      9     -11.3742      1.00000
     10     -11.3716      1.00000
     11     -11.3113      1.00000
     12     -11.3047      1.00000
     13     -11.2972      1.00000
     14     -11.1721      1.00000
     15     -11.0086      1.00000
     16     -10.9533      1.00000
     17      -8.8217      1.00000
     18      -8.7833      1.00000
     19      -8.7464      1.00000
     20      -8.7341      1.00000
     21      -8.7279      1.00000
     22      -8.6853      1.00000
     23      -8.5983      1.00000
     24      -8.5110      1.00000
     25      -8.4650      1.00000
     26      -8.4061      1.00000
     27      -8.2659      1.00000
     28      -8.2086      1.00000
     29      -8.1408      1.00000
     30      -7.9662      1.00000
     31      -7.7911      1.00000
     32      -7.7220      1.00000
     33      -3.6458      1.00000
     34      -3.6381      1.00000
     35      -3.5331      1.00000
     36      -3.5150      1.00000
     37      -3.4186      1.00000
     38      -3.3959      1.00000
     39      -3.2902      1.00000
     40      -3.2474      1.00000
     41      -3.0606      1.00000
     42      -3.0325      1.00000
     43      -2.8762      1.00000
     44      -2.7316      1.00000
     45      -2.6494      1.00000
     46      -2.6027      1.00000
     47      -2.4830      1.00000
     48      -2.4176      1.00000
     49      -2.3615      1.00000
     50      -2.3059      1.00000
     51      -2.2337      1.00000
     52      -2.1713      1.00000
     53      -2.1316      1.00000
     54      -2.0702      1.00000
     55      -2.0116      1.00000
     56      -1.9876      1.00000
     57      -1.9072      1.00000
     58      -1.7917      1.00000
     59      -1.6781      1.00000
     60      -1.5297      1.00000
     61      -1.4579      1.00000
     62      -1.4341      1.00000
     63      -1.3165      1.00000
     64      -1.2442      1.00000
     65      -1.2164      1.00000
     66      -1.1034      1.00000
     67      -1.0217      1.00000
     68      -0.8202      1.00000
     69      -0.7418      1.00000
     70      -0.6987      1.00000
     71      -0.6561      1.00000
     72      -0.5978      1.00000
     73      -0.5640      1.00000
     74      -0.5357      1.00000
     75      -0.4665      1.00000
     76      -0.4310      1.00000
     77      -0.3062      1.00000
     78      -0.2647      1.00000
     79      -0.2030      1.00000
     80      -0.1709      1.00000
     81      -0.1444      1.00000
     82      -0.0353      1.00000
     83      -0.0127      1.00000
     84       0.0334      1.00000
     85       0.0666      1.00000
     86       0.1096      1.00000
     87       0.1561      1.00000
     88       0.2108      1.00000
     89       0.2513      1.00000
     90       0.3151      1.00000
     91       0.3361      1.00000
     92       0.3853      1.00000
     93       0.4409      1.00000
     94       0.4711      1.00000
     95       0.4997      1.00000
     96       0.5544      1.00000
     97       0.6141      1.00000
     98       0.6968      1.00000
     99       0.7184      1.00000
    100       0.7511      1.00000
    101       0.8307      1.00000
    102       0.9527      1.00000
    103       0.9724      1.00000
    104       1.0342      1.00000
    105       1.1922      1.00000
    106       1.3244      1.00000
    107       1.3743      1.00000
    108       1.3955      1.00000
    109       1.4944      1.00000
    110       1.6261      1.00000
    111       1.7162      1.00000
    112       1.7400      1.00000
    113       2.4339      1.00000
    114       2.5380      1.00000
    115       2.6198      1.00000
    116       2.6478      1.00000
    117       2.6815      1.00000
    118       2.6984      1.00000
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    120       2.7491      1.00000
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    122       2.7808      1.00000
    123       2.7927      1.00000
    124       2.8046      1.00000
    125       2.8287      1.00000
    126       2.8413      1.00000
    127       2.8609      1.00000
    128       2.8779      1.00000
    129       2.8976      1.00000
    130       2.9046      1.00000
    131       2.9195      1.00000
    132       2.9278      1.00000
    133       2.9401      1.00000
    134       2.9681      1.00000
    135       2.9806      1.00000
    136       3.0025      1.00000
    137       3.0311      1.00000
    138       3.0679      1.00000
    139       3.0877      1.00000
    140       3.1031      1.00000
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    143       3.1742      1.00000
    144       3.1861      1.00000
    145       3.2042      1.00000
    146       3.2150      1.00000
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    148       3.2388      1.00000
    149       3.2637      1.00000
    150       3.2810      1.00000
    151       3.2965      1.00000
    152       3.3190      1.00000
    153       3.3426      1.00000
    154       3.3563      1.00000
    155       3.3800      1.00000
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    157       3.4527      1.00000
    158       3.5094      1.00000
    159       3.5136      1.00000
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    161       3.9821      0.92699
    162       4.1633      0.00012
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    192       6.2725      0.00000
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    195       6.3922      0.00000
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    200       6.7024      0.00000
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    204       6.7794      0.00000
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    207       6.8630      0.00000
    208       6.9594      0.00000
    209       8.4606      0.00000
    210       8.5439      0.00000
    211       8.9838      0.00000
    212       9.0138      0.00000
    213       9.2415      0.00000
    214       9.6421      0.00000
    215      10.0683      0.00000
    216      10.1524      0.00000
    217      10.2020      0.00000
    218      10.2588      0.00000
    219      10.2957      0.00000
    220      10.3342      0.00000
    221      10.3838      0.00000
    222      10.4585      0.00000
    223      10.4884      0.00000
    224      10.5167      0.00000
    225      10.5782      0.00000
    226      10.6679      0.00000
    227      10.7549      0.00000
    228      10.8265      0.00000
    229      10.8517      0.00000
    230      10.8996      0.00000
    231      10.9905      0.00000
    232      11.1084      0.00000
    233      11.2260      0.00000
    234      11.3217      0.00000
    235      11.3944      0.00000
    236      11.4391      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.6871      1.00000
      2     -12.5511      1.00000
      3     -12.3132      1.00000
      4     -12.0916      1.00000
      5     -12.0110      1.00000
      6     -11.9769      1.00000
      7     -11.7889      1.00000
      8     -11.6785      1.00000
      9     -11.5633      1.00000
     10     -11.3830      1.00000
     11     -11.3397      1.00000
     12     -11.2037      1.00000
     13     -11.1659      1.00000
     14     -11.1031      1.00000
     15     -11.0783      1.00000
     16     -11.0027      1.00000
     17      -8.7266      1.00000
     18      -8.6798      1.00000
     19      -8.6712      1.00000
     20      -8.6250      1.00000
     21      -8.6085      1.00000
     22      -8.5825      1.00000
     23      -8.5562      1.00000
     24      -8.4707      1.00000
     25      -8.4564      1.00000
     26      -8.4335      1.00000
     27      -8.2963      1.00000
     28      -8.1479      1.00000
     29      -8.1320      1.00000
     30      -8.0956      1.00000
     31      -7.9756      1.00000
     32      -7.9193      1.00000
     33      -3.7495      1.00000
     34      -3.7272      1.00000
     35      -3.7196      1.00000
     36      -3.7005      1.00000
     37      -3.5622      1.00000
     38      -3.5238      1.00000
     39      -3.5049      1.00000
     40      -3.4926      1.00000
     41      -3.2169      1.00000
     42      -3.1983      1.00000
     43      -3.1890      1.00000
     44      -2.9565      1.00000
     45      -2.9116      1.00000
     46      -2.8607      1.00000
     47      -2.7311      1.00000
     48      -2.6402      1.00000
     49      -2.3704      1.00000
     50      -2.3100      1.00000
     51      -2.2593      1.00000
     52      -2.1651      1.00000
     53      -2.0762      1.00000
     54      -1.9323      1.00000
     55      -1.7955      1.00000
     56      -1.6811      1.00000
     57      -1.6441      1.00000
     58      -1.6295      1.00000
     59      -1.4605      1.00000
     60      -1.4312      1.00000
     61      -1.3713      1.00000
     62      -1.3238      1.00000
     63      -1.2511      1.00000
     64      -1.1172      1.00000
     65      -0.9604      1.00000
     66      -0.9426      1.00000
     67      -0.8636      1.00000
     68      -0.7138      1.00000
     69      -0.6789      1.00000
     70      -0.6347      1.00000
     71      -0.4930      1.00000
     72      -0.4623      1.00000
     73      -0.4412      1.00000
     74      -0.3617      1.00000
     75      -0.2526      1.00000
     76      -0.1969      1.00000
     77      -0.1879      1.00000
     78      -0.1601      1.00000
     79      -0.0499      1.00000
     80      -0.0197      1.00000
     81       0.0382      1.00000
     82       0.0784      1.00000
     83       0.1156      1.00000
     84       0.1450      1.00000
     85       0.1608      1.00000
     86       0.1860      1.00000
     87       0.2170      1.00000
     88       0.2275      1.00000
     89       0.2399      1.00000
     90       0.2921      1.00000
     91       0.2989      1.00000
     92       0.3461      1.00000
     93       0.3824      1.00000
     94       0.4034      1.00000
     95       0.5348      1.00000
     96       0.5526      1.00000
     97       0.5790      1.00000
     98       0.6189      1.00000
     99       0.6666      1.00000
    100       0.7428      1.00000
    101       0.9876      1.00000
    102       0.9938      1.00000
    103       1.0146      1.00000
    104       1.0461      1.00000
    105       1.1679      1.00000
    106       1.2462      1.00000
    107       1.3771      1.00000
    108       1.4212      1.00000
    109       1.4746      1.00000
    110       1.5584      1.00000
    111       1.7740      1.00000
    112       1.8398      1.00000
    113       2.4040      1.00000
    114       2.5987      1.00000
    115       2.6179      1.00000
    116       2.6387      1.00000
    117       2.6523      1.00000
    118       2.6686      1.00000
    119       2.6935      1.00000
    120       2.7197      1.00000
    121       2.7419      1.00000
    122       2.7645      1.00000
    123       2.7792      1.00000
    124       2.8019      1.00000
    125       2.8248      1.00000
    126       2.8436      1.00000
    127       2.8913      1.00000
    128       2.9171      1.00000
    129       2.9410      1.00000
    130       2.9630      1.00000
    131       2.9816      1.00000
    132       2.9946      1.00000
    133       3.0085      1.00000
    134       3.0222      1.00000
    135       3.0330      1.00000
    136       3.0538      1.00000
    137       3.0863      1.00000
    138       3.0995      1.00000
    139       3.1050      1.00000
    140       3.1277      1.00000
    141       3.1490      1.00000
    142       3.1588      1.00000
    143       3.1818      1.00000
    144       3.2123      1.00000
    145       3.2312      1.00000
    146       3.2658      1.00000
    147       3.2807      1.00000
    148       3.3228      1.00000
    149       3.3293      1.00000
    150       3.3526      1.00000
    151       3.3736      1.00000
    152       3.3937      1.00000
    153       3.4064      1.00000
    154       3.4204      1.00000
    155       3.4421      1.00000
    156       3.4716      1.00000
    157       3.5050      1.00000
    158       3.5363      1.00000
    159       3.5789      1.00000
    160       3.6024      1.00000
    161       3.9670      0.97005
    162       4.1465      0.00070
    163       4.3432      0.00000
    164       4.3979      0.00000
    165       4.7925      0.00000
    166       4.8307      0.00000
    167       5.0004      0.00000
    168       5.0689      0.00000
    169       5.1247      0.00000
    170       5.1504      0.00000
    171       5.1824      0.00000
    172       5.2050      0.00000
    173       5.2238      0.00000
    174       5.2525      0.00000
    175       5.2737      0.00000
    176       5.3162      0.00000
    177       5.3378      0.00000
    178       5.3636      0.00000
    179       5.4071      0.00000
    180       5.4157      0.00000
    181       5.4957      0.00000
    182       5.5275      0.00000
    183       5.6327      0.00000
    184       5.6580      0.00000
    185       5.6824      0.00000
    186       5.8188      0.00000
    187       5.8811      0.00000
    188       5.9216      0.00000
    189       6.0132      0.00000
    190       6.1220      0.00000
    191       6.1631      0.00000
    192       6.1905      0.00000
    193       6.3386      0.00000
    194       6.3500      0.00000
    195       6.3765      0.00000
    196       6.4213      0.00000
    197       6.4402      0.00000
    198       6.4843      0.00000
    199       6.5246      0.00000
    200       6.5407      0.00000
    201       6.5755      0.00000
    202       6.6128      0.00000
    203       6.6599      0.00000
    204       6.6728      0.00000
    205       6.7818      0.00000
    206       6.8039      0.00000
    207       6.8574      0.00000
    208       6.9126      0.00000
    209       8.5257      0.00000
    210       8.5419      0.00000
    211       8.7074      0.00000
    212       8.7486      0.00000
    213       9.4239      0.00000
    214       9.7692      0.00000
    215       9.9505      0.00000
    216      10.0513      0.00000
    217      10.1040      0.00000
    218      10.1141      0.00000
    219      10.1660      0.00000
    220      10.2277      0.00000
    221      10.2320      0.00000
    222      10.2626      0.00000
    223      10.3698      0.00000
    224      10.3886      0.00000
    225      10.4119      0.00000
    226      10.4896      0.00000
    227      10.5311      0.00000
    228      10.6276      0.00000
    229      10.7208      0.00000
    230      10.7398      0.00000
    231      10.7730      0.00000
    232      10.9057      0.00000
    233      10.9501      0.00000
    234      11.0536      0.00000
    235      11.2249      0.00000
    236      11.2910      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5579      1.00000
      2     -12.4269      1.00000
      3     -12.2003      1.00000
      4     -11.9893      1.00000
      5     -11.9175      1.00000
      6     -11.8840      1.00000
      7     -11.7209      1.00000
      8     -11.6140      1.00000
      9     -11.5377      1.00000
     10     -11.3811      1.00000
     11     -11.3568      1.00000
     12     -11.2895      1.00000
     13     -11.2220      1.00000
     14     -11.1567      1.00000
     15     -11.1458      1.00000
     16     -11.0823      1.00000
     17      -8.8366      1.00000
     18      -8.8045      1.00000
     19      -8.7791      1.00000
     20      -8.7459      1.00000
     21      -8.6933      1.00000
     22      -8.6690      1.00000
     23      -8.6399      1.00000
     24      -8.6018      1.00000
     25      -8.5070      1.00000
     26      -8.5010      1.00000
     27      -8.4569      1.00000
     28      -8.2910      1.00000
     29      -8.2294      1.00000
     30      -8.1720      1.00000
     31      -8.0892      1.00000
     32      -8.0440      1.00000
     33      -3.6527      1.00000
     34      -3.6407      1.00000
     35      -3.5762      1.00000
     36      -3.5301      1.00000
     37      -3.4747      1.00000
     38      -3.4341      1.00000
     39      -3.3088      1.00000
     40      -3.2539      1.00000
     41      -3.0812      1.00000
     42      -3.0406      1.00000
     43      -2.9937      1.00000
     44      -2.9432      1.00000
     45      -2.8276      1.00000
     46      -2.7776      1.00000
     47      -2.6874      1.00000
     48      -2.6478      1.00000
     49      -2.5997      1.00000
     50      -2.4788      1.00000
     51      -2.4696      1.00000
     52      -2.3175      1.00000
     53      -2.2114      1.00000
     54      -2.0704      1.00000
     55      -1.8154      1.00000
     56      -1.7746      1.00000
     57      -1.5891      1.00000
     58      -1.4709      1.00000
     59      -1.4106      1.00000
     60      -1.3745      1.00000
     61      -1.2378      1.00000
     62      -1.1717      1.00000
     63      -1.0701      1.00000
     64      -1.0401      1.00000
     65      -0.9851      1.00000
     66      -0.8905      1.00000
     67      -0.7732      1.00000
     68      -0.7376      1.00000
     69      -0.6989      1.00000
     70      -0.6576      1.00000
     71      -0.5669      1.00000
     72      -0.5391      1.00000
     73      -0.5187      1.00000
     74      -0.4744      1.00000
     75      -0.4026      1.00000
     76      -0.3857      1.00000
     77      -0.3643      1.00000
     78      -0.2262      1.00000
     79      -0.1163      1.00000
     80      -0.0754      1.00000
     81      -0.0449      1.00000
     82       0.0541      1.00000
     83       0.1819      1.00000
     84       0.2566      1.00000
     85       0.2799      1.00000
     86       0.3125      1.00000
     87       0.3416      1.00000
     88       0.3966      1.00000
     89       0.4352      1.00000
     90       0.5011      1.00000
     91       0.5573      1.00000
     92       0.6019      1.00000
     93       0.6248      1.00000
     94       0.6546      1.00000
     95       0.7113      1.00000
     96       0.7444      1.00000
     97       0.8281      1.00000
     98       0.9023      1.00000
     99       0.9196      1.00000
    100       0.9431      1.00000
    101       0.9767      1.00000
    102       1.0289      1.00000
    103       1.0665      1.00000
    104       1.1007      1.00000
    105       1.1603      1.00000
    106       1.3411      1.00000
    107       1.4143      1.00000
    108       1.4832      1.00000
    109       1.5965      1.00000
    110       1.6173      1.00000
    111       1.7881      1.00000
    112       1.8034      1.00000
    113       2.3673      1.00000
    114       2.5359      1.00000
    115       2.5533      1.00000
    116       2.6026      1.00000
    117       2.6159      1.00000
    118       2.6323      1.00000
    119       2.6528      1.00000
    120       2.6910      1.00000
    121       2.6955      1.00000
    122       2.7165      1.00000
    123       2.7330      1.00000
    124       2.7495      1.00000
    125       2.7705      1.00000
    126       2.7911      1.00000
    127       2.8345      1.00000
    128       2.8548      1.00000
    129       2.8567      1.00000
    130       2.8840      1.00000
    131       2.9015      1.00000
    132       2.9145      1.00000
    133       2.9442      1.00000
    134       2.9662      1.00000
    135       2.9869      1.00000
    136       3.0068      1.00000
    137       3.0154      1.00000
    138       3.0312      1.00000
    139       3.0559      1.00000
    140       3.0591      1.00000
    141       3.0759      1.00000
    142       3.0977      1.00000
    143       3.1382      1.00000
    144       3.1534      1.00000
    145       3.1760      1.00000
    146       3.2012      1.00000
    147       3.2271      1.00000
    148       3.2474      1.00000
    149       3.2961      1.00000
    150       3.3186      1.00000
    151       3.3410      1.00000
    152       3.3708      1.00000
    153       3.3858      1.00000
    154       3.4014      1.00000
    155       3.4228      1.00000
    156       3.4303      1.00000
    157       3.4634      1.00000
    158       3.4729      1.00000
    159       3.6051      1.00000
    160       3.6056      1.00000
    161       4.0416      0.40998
    162       4.1847      0.00001
    163       4.2688      0.00000
    164       4.2900      0.00000
    165       4.8212      0.00000
    166       4.8376      0.00000
    167       4.9150      0.00000
    168       5.0032      0.00000
    169       5.1010      0.00000
    170       5.1763      0.00000
    171       5.1967      0.00000
    172       5.2063      0.00000
    173       5.2346      0.00000
    174       5.2624      0.00000
    175       5.3076      0.00000
    176       5.3430      0.00000
    177       5.3903      0.00000
    178       5.4361      0.00000
    179       5.4700      0.00000
    180       5.4851      0.00000
    181       5.5633      0.00000
    182       5.5851      0.00000
    183       5.6665      0.00000
    184       5.7098      0.00000
    185       5.7554      0.00000
    186       5.7817      0.00000
    187       5.8606      0.00000
    188       5.8720      0.00000
    189       5.9706      0.00000
    190       6.0076      0.00000
    191       6.0362      0.00000
    192       6.0700      0.00000
    193       6.2015      0.00000
    194       6.2328      0.00000
    195       6.3120      0.00000
    196       6.3569      0.00000
    197       6.4153      0.00000
    198       6.4341      0.00000
    199       6.4751      0.00000
    200       6.5038      0.00000
    201       6.5474      0.00000
    202       6.6091      0.00000
    203       6.6325      0.00000
    204       6.7470      0.00000
    205       6.7613      0.00000
    206       6.8151      0.00000
    207       6.8715      0.00000
    208       7.0347      0.00000
    209       8.5663      0.00000
    210       8.5811      0.00000
    211       8.7459      0.00000
    212       8.7802      0.00000
    213       9.5829      0.00000
    214       9.9339      0.00000
    215       9.9523      0.00000
    216       9.9967      0.00000
    217      10.0458      0.00000
    218      10.1472      0.00000
    219      10.2251      0.00000
    220      10.2814      0.00000
    221      10.3018      0.00000
    222      10.3437      0.00000
    223      10.3754      0.00000
    224      10.4547      0.00000
    225      10.4819      0.00000
    226      10.5152      0.00000
    227      10.5934      0.00000
    228      10.6272      0.00000
    229      10.6596      0.00000
    230      10.7086      0.00000
    231      10.7734      0.00000
    232      10.8729      0.00000
    233      10.8940      0.00000
    234      10.9631      0.00000
    235      11.0970      0.00000
    236      11.1853      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2020      1.00000
      2     -12.0897      1.00000
      3     -11.9079      1.00000
      4     -11.7761      1.00000
      5     -11.7140      1.00000
      6     -11.6992      1.00000
      7     -11.6589      1.00000
      8     -11.6532      1.00000
      9     -11.5703      1.00000
     10     -11.5645      1.00000
     11     -11.5150      1.00000
     12     -11.4048      1.00000
     13     -11.2993      1.00000
     14     -11.2637      1.00000
     15     -11.2351      1.00000
     16     -11.1975      1.00000
     17      -8.9958      1.00000
     18      -8.9775      1.00000
     19      -8.9366      1.00000
     20      -8.9249      1.00000
     21      -8.8502      1.00000
     22      -8.8224      1.00000
     23      -8.7882      1.00000
     24      -8.7657      1.00000
     25      -8.6850      1.00000
     26      -8.6530      1.00000
     27      -8.5728      1.00000
     28      -8.5206      1.00000
     29      -8.3480      1.00000
     30      -8.2931      1.00000
     31      -8.2551      1.00000
     32      -8.2075      1.00000
     33      -3.6989      1.00000
     34      -3.5778      1.00000
     35      -3.5592      1.00000
     36      -3.3989      1.00000
     37      -3.3199      1.00000
     38      -3.2574      1.00000
     39      -3.2078      1.00000
     40      -3.1587      1.00000
     41      -3.0617      1.00000
     42      -3.0079      1.00000
     43      -2.9849      1.00000
     44      -2.9096      1.00000
     45      -2.7519      1.00000
     46      -2.6748      1.00000
     47      -2.6393      1.00000
     48      -2.5854      1.00000
     49      -2.2938      1.00000
     50      -2.2443      1.00000
     51      -2.1081      1.00000
     52      -1.9575      1.00000
     53      -1.9227      1.00000
     54      -1.7987      1.00000
     55      -1.7809      1.00000
     56      -1.7470      1.00000
     57      -1.6886      1.00000
     58      -1.6051      1.00000
     59      -1.5944      1.00000
     60      -1.5465      1.00000
     61      -1.4330      1.00000
     62      -1.2576      1.00000
     63      -1.1519      1.00000
     64      -1.0598      1.00000
     65      -0.9138      1.00000
     66      -0.8656      1.00000
     67      -0.8445      1.00000
     68      -0.8264      1.00000
     69      -0.7145      1.00000
     70      -0.6829      1.00000
     71      -0.6560      1.00000
     72      -0.6308      1.00000
     73      -0.5568      1.00000
     74      -0.5056      1.00000
     75      -0.4826      1.00000
     76      -0.4316      1.00000
     77      -0.3935      1.00000
     78      -0.3144      1.00000
     79      -0.2676      1.00000
     80      -0.1242      1.00000
     81       0.1295      1.00000
     82       0.2488      1.00000
     83       0.3151      1.00000
     84       0.3304      1.00000
     85       0.4185      1.00000
     86       0.5071      1.00000
     87       0.5876      1.00000
     88       0.6282      1.00000
     89       0.7361      1.00000
     90       0.7706      1.00000
     91       0.8190      1.00000
     92       0.8567      1.00000
     93       0.8972      1.00000
     94       0.9241      1.00000
     95       0.9863      1.00000
     96       1.0700      1.00000
     97       1.1107      1.00000
     98       1.1516      1.00000
     99       1.1931      1.00000
    100       1.2240      1.00000
    101       1.2485      1.00000
    102       1.2643      1.00000
    103       1.3226      1.00000
    104       1.3714      1.00000
    105       1.4212      1.00000
    106       1.5130      1.00000
    107       1.5654      1.00000
    108       1.6326      1.00000
    109       1.6786      1.00000
    110       1.6851      1.00000
    111       1.7142      1.00000
    112       1.7486      1.00000
    113       2.3351      1.00000
    114       2.3545      1.00000
    115       2.4790      1.00000
    116       2.5022      1.00000
    117       2.5181      1.00000
    118       2.5335      1.00000
    119       2.5694      1.00000
    120       2.5934      1.00000
    121       2.5980      1.00000
    122       2.6267      1.00000
    123       2.6391      1.00000
    124       2.6493      1.00000
    125       2.6733      1.00000
    126       2.6892      1.00000
    127       2.6956      1.00000
    128       2.7179      1.00000
    129       2.7329      1.00000
    130       2.7387      1.00000
    131       2.7614      1.00000
    132       2.7778      1.00000
    133       2.8058      1.00000
    134       2.8238      1.00000
    135       2.8620      1.00000
    136       2.8860      1.00000
    137       2.9143      1.00000
    138       2.9533      1.00000
    139       2.9791      1.00000
    140       3.0107      1.00000
    141       3.0235      1.00000
    142       3.0701      1.00000
    143       3.1028      1.00000
    144       3.1269      1.00000
    145       3.1357      1.00000
    146       3.1544      1.00000
    147       3.1707      1.00000
    148       3.2005      1.00000
    149       3.2185      1.00000
    150       3.2408      1.00000
    151       3.2522      1.00000
    152       3.2795      1.00000
    153       3.2845      1.00000
    154       3.3160      1.00000
    155       3.3229      1.00000
    156       3.3500      1.00000
    157       3.4079      1.00000
    158       3.4303      1.00000
    159       3.4916      1.00000
    160       3.4959      1.00000
    161       3.9947      0.86383
    162       4.1246      0.00501
    163       4.3046      0.00000
    164       4.3157      0.00000
    165       4.8537      0.00000
    166       4.8793      0.00000
    167       4.9177      0.00000
    168       5.0028      0.00000
    169       5.0495      0.00000
    170       5.0596      0.00000
    171       5.0853      0.00000
    172       5.1426      0.00000
    173       5.1577      0.00000
    174       5.1914      0.00000
    175       5.2687      0.00000
    176       5.2924      0.00000
    177       5.3207      0.00000
    178       5.3444      0.00000
    179       5.3962      0.00000
    180       5.4426      0.00000
    181       5.5367      0.00000
    182       5.5649      0.00000
    183       5.6574      0.00000
    184       5.6630      0.00000
    185       5.7076      0.00000
    186       5.7240      0.00000
    187       5.7671      0.00000
    188       5.7947      0.00000
    189       5.8579      0.00000
    190       5.8904      0.00000
    191       5.9216      0.00000
    192       5.9433      0.00000
    193       6.2871      0.00000
    194       6.3894      0.00000
    195       6.4176      0.00000
    196       6.4362      0.00000
    197       6.4777      0.00000
    198       6.5176      0.00000
    199       6.5611      0.00000
    200       6.5908      0.00000
    201       6.6154      0.00000
    202       6.6502      0.00000
    203       6.6686      0.00000
    204       6.6995      0.00000
    205       6.7167      0.00000
    206       6.7325      0.00000
    207       6.7798      0.00000
    208       6.8291      0.00000
    209       8.6349      0.00000
    210       8.6524      0.00000
    211       8.7787      0.00000
    212       8.8124      0.00000
    213       9.9732      0.00000
    214      10.0314      0.00000
    215      10.0808      0.00000
    216      10.1835      0.00000
    217      10.1968      0.00000
    218      10.2178      0.00000
    219      10.2594      0.00000
    220      10.3151      0.00000
    221      10.3590      0.00000
    222      10.4760      0.00000
    223      10.5017      0.00000
    224      10.5116      0.00000
    225      10.5925      0.00000
    226      10.6416      0.00000
    227      10.7488      0.00000
    228      10.8149      0.00000
    229      10.9088      0.00000
    230      10.9503      0.00000
    231      11.0221      0.00000
    232      11.0434      0.00000
    233      11.1025      0.00000
    234      11.1692      0.00000
    235      11.2514      0.00000
    236      11.2917      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2024      1.00000
      2     -12.0909      1.00000
      3     -11.9094      1.00000
      4     -11.7758      1.00000
      5     -11.7116      1.00000
      6     -11.7011      1.00000
      7     -11.6591      1.00000
      8     -11.6477      1.00000
      9     -11.5704      1.00000
     10     -11.5616      1.00000
     11     -11.5163      1.00000
     12     -11.4058      1.00000
     13     -11.2997      1.00000
     14     -11.2635      1.00000
     15     -11.2356      1.00000
     16     -11.2001      1.00000
     17      -8.9989      1.00000
     18      -8.9797      1.00000
     19      -8.9411      1.00000
     20      -8.9141      1.00000
     21      -8.8703      1.00000
     22      -8.8107      1.00000
     23      -8.7810      1.00000
     24      -8.7637      1.00000
     25      -8.7046      1.00000
     26      -8.6385      1.00000
     27      -8.5623      1.00000
     28      -8.5300      1.00000
     29      -8.3480      1.00000
     30      -8.3009      1.00000
     31      -8.2554      1.00000
     32      -8.1965      1.00000
     33      -3.6964      1.00000
     34      -3.5820      1.00000
     35      -3.5545      1.00000
     36      -3.4018      1.00000
     37      -3.3196      1.00000
     38      -3.2600      1.00000
     39      -3.2078      1.00000
     40      -3.1598      1.00000
     41      -3.0606      1.00000
     42      -3.0113      1.00000
     43      -2.9787      1.00000
     44      -2.9104      1.00000
     45      -2.7492      1.00000
     46      -2.6699      1.00000
     47      -2.6379      1.00000
     48      -2.5992      1.00000
     49      -2.2961      1.00000
     50      -2.2487      1.00000
     51      -2.1107      1.00000
     52      -1.9581      1.00000
     53      -1.9244      1.00000
     54      -1.7975      1.00000
     55      -1.7759      1.00000
     56      -1.7456      1.00000
     57      -1.6911      1.00000
     58      -1.6060      1.00000
     59      -1.5886      1.00000
     60      -1.5445      1.00000
     61      -1.4270      1.00000
     62      -1.2534      1.00000
     63      -1.1462      1.00000
     64      -1.0547      1.00000
     65      -0.9145      1.00000
     66      -0.8660      1.00000
     67      -0.8467      1.00000
     68      -0.8342      1.00000
     69      -0.7139      1.00000
     70      -0.6843      1.00000
     71      -0.6536      1.00000
     72      -0.6292      1.00000
     73      -0.5484      1.00000
     74      -0.5022      1.00000
     75      -0.4800      1.00000
     76      -0.4291      1.00000
     77      -0.4004      1.00000
     78      -0.3168      1.00000
     79      -0.2812      1.00000
     80      -0.1365      1.00000
     81       0.1340      1.00000
     82       0.2374      1.00000
     83       0.3275      1.00000
     84       0.3329      1.00000
     85       0.4125      1.00000
     86       0.5247      1.00000
     87       0.5881      1.00000
     88       0.6217      1.00000
     89       0.7354      1.00000
     90       0.7746      1.00000
     91       0.8071      1.00000
     92       0.8639      1.00000
     93       0.8846      1.00000
     94       0.9294      1.00000
     95       0.9764      1.00000
     96       1.0670      1.00000
     97       1.1157      1.00000
     98       1.1518      1.00000
     99       1.1765      1.00000
    100       1.2200      1.00000
    101       1.2493      1.00000
    102       1.2562      1.00000
    103       1.3129      1.00000
    104       1.3545      1.00000
    105       1.4195      1.00000
    106       1.5174      1.00000
    107       1.5833      1.00000
    108       1.6420      1.00000
    109       1.6840      1.00000
    110       1.6933      1.00000
    111       1.7311      1.00000
    112       1.7542      1.00000
    113       2.3047      1.00000
    114       2.3847      1.00000
    115       2.4717      1.00000
    116       2.4871      1.00000
    117       2.4967      1.00000
    118       2.5330      1.00000
    119       2.5698      1.00000
    120       2.5929      1.00000
    121       2.6179      1.00000
    122       2.6295      1.00000
    123       2.6441      1.00000
    124       2.6572      1.00000
    125       2.6663      1.00000
    126       2.6821      1.00000
    127       2.7016      1.00000
    128       2.7244      1.00000
    129       2.7405      1.00000
    130       2.7545      1.00000
    131       2.7703      1.00000
    132       2.7906      1.00000
    133       2.7998      1.00000
    134       2.8389      1.00000
    135       2.8564      1.00000
    136       2.8731      1.00000
    137       2.9170      1.00000
    138       2.9680      1.00000
    139       2.9796      1.00000
    140       3.0005      1.00000
    141       3.0176      1.00000
    142       3.0881      1.00000
    143       3.1079      1.00000
    144       3.1234      1.00000
    145       3.1603      1.00000
    146       3.1740      1.00000
    147       3.2015      1.00000
    148       3.2099      1.00000
    149       3.2196      1.00000
    150       3.2368      1.00000
    151       3.2504      1.00000
    152       3.2788      1.00000
    153       3.2958      1.00000
    154       3.3092      1.00000
    155       3.3200      1.00000
    156       3.3485      1.00000
    157       3.3922      1.00000
    158       3.4246      1.00000
    159       3.4449      1.00000
    160       3.4513      1.00000
    161       3.9135      0.99966
    162       4.0691      0.15690
    163       4.3753      0.00000
    164       4.3958      0.00000
    165       4.8744      0.00000
    166       4.8923      0.00000
    167       4.9248      0.00000
    168       4.9963      0.00000
    169       5.0439      0.00000
    170       5.0620      0.00000
    171       5.0784      0.00000
    172       5.1547      0.00000
    173       5.1687      0.00000
    174       5.1962      0.00000
    175       5.2389      0.00000
    176       5.2618      0.00000
    177       5.2957      0.00000
    178       5.3712      0.00000
    179       5.4060      0.00000
    180       5.4136      0.00000
    181       5.5187      0.00000
    182       5.5835      0.00000
    183       5.6084      0.00000
    184       5.6815      0.00000
    185       5.6911      0.00000
    186       5.7340      0.00000
    187       5.7698      0.00000
    188       5.8089      0.00000
    189       5.8548      0.00000
    190       5.8839      0.00000
    191       5.9231      0.00000
    192       5.9509      0.00000
    193       6.2826      0.00000
    194       6.3797      0.00000
    195       6.4210      0.00000
    196       6.4335      0.00000
    197       6.4810      0.00000
    198       6.5262      0.00000
    199       6.5646      0.00000
    200       6.5941      0.00000
    201       6.6134      0.00000
    202       6.6471      0.00000
    203       6.6688      0.00000
    204       6.7008      0.00000
    205       6.7184      0.00000
    206       6.7372      0.00000
    207       6.7803      0.00000
    208       6.8340      0.00000
    209       8.6153      0.00000
    210       8.6417      0.00000
    211       8.7932      0.00000
    212       8.8413      0.00000
    213       9.9712      0.00000
    214      10.0300      0.00000
    215      10.0821      0.00000
    216      10.1824      0.00000
    217      10.1961      0.00000
    218      10.2186      0.00000
    219      10.2621      0.00000
    220      10.3071      0.00000
    221      10.3590      0.00000
    222      10.4722      0.00000
    223      10.4960      0.00000
    224      10.5162      0.00000
    225      10.5910      0.00000
    226      10.6404      0.00000
    227      10.7359      0.00000
    228      10.8232      0.00000
    229      10.9130      0.00000
    230      10.9574      0.00000
    231      11.0174      0.00000
    232      11.0592      0.00000
    233      11.1059      0.00000
    234      11.1894      0.00000
    235      11.2474      0.00000
    236      11.3404      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5580      1.00000
      2     -12.4273      1.00000
      3     -12.2010      1.00000
      4     -11.9890      1.00000
      5     -11.9177      1.00000
      6     -11.8833      1.00000
      7     -11.7193      1.00000
      8     -11.6142      1.00000
      9     -11.5366      1.00000
     10     -11.3805      1.00000
     11     -11.3565      1.00000
     12     -11.2891      1.00000
     13     -11.2226      1.00000
     14     -11.1567      1.00000
     15     -11.1443      1.00000
     16     -11.0860      1.00000
     17      -8.8355      1.00000
     18      -8.8053      1.00000
     19      -8.7799      1.00000
     20      -8.7595      1.00000
     21      -8.6983      1.00000
     22      -8.6753      1.00000
     23      -8.6307      1.00000
     24      -8.6032      1.00000
     25      -8.5040      1.00000
     26      -8.4831      1.00000
     27      -8.4604      1.00000
     28      -8.2942      1.00000
     29      -8.2296      1.00000
     30      -8.1817      1.00000
     31      -8.0893      1.00000
     32      -8.0287      1.00000
     33      -3.6500      1.00000
     34      -3.6371      1.00000
     35      -3.5761      1.00000
     36      -3.5326      1.00000
     37      -3.4709      1.00000
     38      -3.4294      1.00000
     39      -3.3150      1.00000
     40      -3.2562      1.00000
     41      -3.0851      1.00000
     42      -3.0477      1.00000
     43      -2.9947      1.00000
     44      -2.9471      1.00000
     45      -2.8368      1.00000
     46      -2.7770      1.00000
     47      -2.6896      1.00000
     48      -2.6516      1.00000
     49      -2.5970      1.00000
     50      -2.4750      1.00000
     51      -2.4688      1.00000
     52      -2.3115      1.00000
     53      -2.2108      1.00000
     54      -2.0680      1.00000
     55      -1.8147      1.00000
     56      -1.7704      1.00000
     57      -1.5883      1.00000
     58      -1.4675      1.00000
     59      -1.4057      1.00000
     60      -1.3640      1.00000
     61      -1.2422      1.00000
     62      -1.1748      1.00000
     63      -1.0718      1.00000
     64      -1.0456      1.00000
     65      -0.9763      1.00000
     66      -0.8908      1.00000
     67      -0.7739      1.00000
     68      -0.7399      1.00000
     69      -0.7000      1.00000
     70      -0.6533      1.00000
     71      -0.5620      1.00000
     72      -0.5479      1.00000
     73      -0.5191      1.00000
     74      -0.4786      1.00000
     75      -0.3917      1.00000
     76      -0.3815      1.00000
     77      -0.3367      1.00000
     78      -0.2377      1.00000
     79      -0.1283      1.00000
     80      -0.0915      1.00000
     81      -0.0672      1.00000
     82       0.0681      1.00000
     83       0.1847      1.00000
     84       0.2538      1.00000
     85       0.2876      1.00000
     86       0.3149      1.00000
     87       0.3489      1.00000
     88       0.3819      1.00000
     89       0.4409      1.00000
     90       0.5038      1.00000
     91       0.5646      1.00000
     92       0.5976      1.00000
     93       0.6373      1.00000
     94       0.6470      1.00000
     95       0.7127      1.00000
     96       0.7397      1.00000
     97       0.8273      1.00000
     98       0.9022      1.00000
     99       0.9225      1.00000
    100       0.9453      1.00000
    101       0.9560      1.00000
    102       1.0155      1.00000
    103       1.0511      1.00000
    104       1.0857      1.00000
    105       1.1512      1.00000
    106       1.3360      1.00000
    107       1.4288      1.00000
    108       1.4834      1.00000
    109       1.5990      1.00000
    110       1.6352      1.00000
    111       1.7851      1.00000
    112       1.8070      1.00000
    113       2.4166      1.00000
    114       2.4695      1.00000
    115       2.5468      1.00000
    116       2.5944      1.00000
    117       2.6165      1.00000
    118       2.6444      1.00000
    119       2.6559      1.00000
    120       2.6846      1.00000
    121       2.7094      1.00000
    122       2.7160      1.00000
    123       2.7337      1.00000
    124       2.7479      1.00000
    125       2.7710      1.00000
    126       2.7975      1.00000
    127       2.8360      1.00000
    128       2.8464      1.00000
    129       2.8733      1.00000
    130       2.8880      1.00000
    131       2.8977      1.00000
    132       2.9133      1.00000
    133       2.9309      1.00000
    134       2.9653      1.00000
    135       3.0008      1.00000
    136       3.0078      1.00000
    137       3.0323      1.00000
    138       3.0618      1.00000
    139       3.0675      1.00000
    140       3.0905      1.00000
    141       3.1122      1.00000
    142       3.1251      1.00000
    143       3.1436      1.00000
    144       3.1593      1.00000
    145       3.1764      1.00000
    146       3.2031      1.00000
    147       3.2295      1.00000
    148       3.2617      1.00000
    149       3.2782      1.00000
    150       3.3143      1.00000
    151       3.3330      1.00000
    152       3.3483      1.00000
    153       3.3740      1.00000
    154       3.3989      1.00000
    155       3.4112      1.00000
    156       3.4307      1.00000
    157       3.4635      1.00000
    158       3.4871      1.00000
    159       3.5972      1.00000
    160       3.6014      1.00000
    161       3.8622      1.00000
    162       4.0475      0.34593
    163       4.3877      0.00000
    164       4.4334      0.00000
    165       4.8289      0.00000
    166       4.8532      0.00000
    167       4.9287      0.00000
    168       4.9995      0.00000
    169       5.1046      0.00000
    170       5.1607      0.00000
    171       5.1923      0.00000
    172       5.2201      0.00000
    173       5.2394      0.00000
    174       5.2655      0.00000
    175       5.2808      0.00000
    176       5.3044      0.00000
    177       5.4235      0.00000
    178       5.4370      0.00000
    179       5.4685      0.00000
    180       5.4961      0.00000
    181       5.5946      0.00000
    182       5.6029      0.00000
    183       5.6517      0.00000
    184       5.6634      0.00000
    185       5.7562      0.00000
    186       5.7837      0.00000
    187       5.8315      0.00000
    188       5.8561      0.00000
    189       5.9523      0.00000
    190       5.9863      0.00000
    191       6.0253      0.00000
    192       6.0586      0.00000
    193       6.1974      0.00000
    194       6.2320      0.00000
    195       6.3117      0.00000
    196       6.3507      0.00000
    197       6.4162      0.00000
    198       6.4465      0.00000
    199       6.4762      0.00000
    200       6.5074      0.00000
    201       6.5522      0.00000
    202       6.6324      0.00000
    203       6.6436      0.00000
    204       6.7548      0.00000
    205       6.7673      0.00000
    206       6.8111      0.00000
    207       6.8729      0.00000
    208       7.0313      0.00000
    209       8.5666      0.00000
    210       8.5838      0.00000
    211       8.7470      0.00000
    212       8.7878      0.00000
    213       9.5778      0.00000
    214       9.9283      0.00000
    215       9.9511      0.00000
    216       9.9951      0.00000
    217      10.0435      0.00000
    218      10.1460      0.00000
    219      10.2265      0.00000
    220      10.2805      0.00000
    221      10.3040      0.00000
    222      10.3435      0.00000
    223      10.3821      0.00000
    224      10.4513      0.00000
    225      10.4795      0.00000
    226      10.5218      0.00000
    227      10.5921      0.00000
    228      10.6315      0.00000
    229      10.6638      0.00000
    230      10.7088      0.00000
    231      10.7815      0.00000
    232      10.8679      0.00000
    233      10.8882      0.00000
    234      10.9580      0.00000
    235      11.0796      0.00000
    236      11.1812      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.2447      1.00000
      2     -13.0890      1.00000
      3     -12.8244      1.00000
      4     -12.4786      1.00000
      5     -12.0853      1.00000
      6     -11.7052      1.00000
      7     -11.4199      1.00000
      8     -11.2811      1.00000
      9     -11.2427      1.00000
     10     -11.2021      1.00000
     11     -11.1593      1.00000
     12     -11.1498      1.00000
     13     -11.1073      1.00000
     14     -11.1023      1.00000
     15     -10.8088      1.00000
     16     -10.7652      1.00000
     17      -8.8070      1.00000
     18      -8.7606      1.00000
     19      -8.7481      1.00000
     20      -8.7068      1.00000
     21      -8.6828      1.00000
     22      -8.6535      1.00000
     23      -8.6123      1.00000
     24      -8.5949      1.00000
     25      -8.4885      1.00000
     26      -8.2627      1.00000
     27      -8.2461      1.00000
     28      -8.2198      1.00000
     29      -7.9459      1.00000
     30      -7.6469      1.00000
     31      -7.4471      1.00000
     32      -7.3484      1.00000
     33      -3.4510      1.00000
     34      -3.4474      1.00000
     35      -3.3541      1.00000
     36      -3.3372      1.00000
     37      -3.2627      1.00000
     38      -3.2491      1.00000
     39      -3.1288      1.00000
     40      -3.0777      1.00000
     41      -3.0584      1.00000
     42      -3.0336      1.00000
     43      -2.8134      1.00000
     44      -2.7720      1.00000
     45      -2.7401      1.00000
     46      -2.5785      1.00000
     47      -2.5166      1.00000
     48      -2.4679      1.00000
     49      -2.3824      1.00000
     50      -2.3432      1.00000
     51      -2.2652      1.00000
     52      -2.1109      1.00000
     53      -2.0969      1.00000
     54      -1.9764      1.00000
     55      -1.9580      1.00000
     56      -1.7412      1.00000
     57      -1.7119      1.00000
     58      -1.5461      1.00000
     59      -1.3865      1.00000
     60      -1.3492      1.00000
     61      -1.3390      1.00000
     62      -1.2998      1.00000
     63      -1.2402      1.00000
     64      -1.2121      1.00000
     65      -1.1809      1.00000
     66      -1.1777      1.00000
     67      -1.1600      1.00000
     68      -1.1374      1.00000
     69      -1.1294      1.00000
     70      -1.0977      1.00000
     71      -1.0780      1.00000
     72      -1.0388      1.00000
     73      -1.0044      1.00000
     74      -0.7230      1.00000
     75      -0.6910      1.00000
     76      -0.5418      1.00000
     77      -0.4865      1.00000
     78      -0.3145      1.00000
     79      -0.3058      1.00000
     80      -0.2993      1.00000
     81      -0.2306      1.00000
     82      -0.2108      1.00000
     83      -0.1596      1.00000
     84      -0.1451      1.00000
     85      -0.0674      1.00000
     86      -0.0294      1.00000
     87      -0.0188      1.00000
     88       0.1302      1.00000
     89       0.1545      1.00000
     90       0.2132      1.00000
     91       0.2262      1.00000
     92       0.2802      1.00000
     93       0.2844      1.00000
     94       0.3182      1.00000
     95       0.3924      1.00000
     96       0.4109      1.00000
     97       0.4457      1.00000
     98       0.4965      1.00000
     99       0.6889      1.00000
    100       0.6989      1.00000
    101       0.7277      1.00000
    102       0.8180      1.00000
    103       0.8497      1.00000
    104       0.8893      1.00000
    105       0.9201      1.00000
    106       0.9517      1.00000
    107       1.0779      1.00000
    108       1.1111      1.00000
    109       1.4123      1.00000
    110       1.4581      1.00000
    111       1.5244      1.00000
    112       1.5532      1.00000
    113       2.4519      1.00000
    114       2.5257      1.00000
    115       2.5604      1.00000
    116       2.5739      1.00000
    117       2.5874      1.00000
    118       2.7004      1.00000
    119       2.7068      1.00000
    120       2.7698      1.00000
    121       2.8215      1.00000
    122       2.8443      1.00000
    123       2.8774      1.00000
    124       2.9448      1.00000
    125       2.9535      1.00000
    126       2.9767      1.00000
    127       2.9996      1.00000
    128       3.0163      1.00000
    129       3.0304      1.00000
    130       3.0397      1.00000
    131       3.0616      1.00000
    132       3.0805      1.00000
    133       3.0926      1.00000
    134       3.1058      1.00000
    135       3.1152      1.00000
    136       3.1299      1.00000
    137       3.1393      1.00000
    138       3.1634      1.00000
    139       3.1771      1.00000
    140       3.1896      1.00000
    141       3.1948      1.00000
    142       3.1983      1.00000
    143       3.2150      1.00000
    144       3.2325      1.00000
    145       3.2491      1.00000
    146       3.2710      1.00000
    147       3.2862      1.00000
    148       3.3141      1.00000
    149       3.3278      1.00000
    150       3.4048      1.00000
    151       3.4317      1.00000
    152       3.4488      1.00000
    153       3.4530      1.00000
    154       3.4688      1.00000
    155       3.5198      1.00000
    156       3.5513      1.00000
    157       3.6563      1.00000
    158       3.6621      1.00000
    159       3.7539      1.00000
    160       4.0124      0.72465
    161       4.2612      0.00000
    162       4.5119      0.00000
    163       4.5819      0.00000
    164       4.6566      0.00000
    165       4.7224      0.00000
    166       4.8513      0.00000
    167       4.8897      0.00000
    168       4.9451      0.00000
    169       4.9844      0.00000
    170       4.9922      0.00000
    171       5.0235      0.00000
    172       5.0455      0.00000
    173       5.1198      0.00000
    174       5.1838      0.00000
    175       5.2124      0.00000
    176       5.3402      0.00000
    177       5.3956      0.00000
    178       5.4371      0.00000
    179       5.5637      0.00000
    180       5.8603      0.00000
    181       5.8882      0.00000
    182       6.1930      0.00000
    183       6.2037      0.00000
    184       6.2327      0.00000
    185       6.2484      0.00000
    186       6.2816      0.00000
    187       6.2985      0.00000
    188       6.3554      0.00000
    189       6.4371      0.00000
    190       6.4787      0.00000
    191       6.4913      0.00000
    192       6.5140      0.00000
    193       6.5701      0.00000
    194       6.6067      0.00000
    195       6.6533      0.00000
    196       6.6859      0.00000
    197       6.7161      0.00000
    198       6.7705      0.00000
    199       6.7729      0.00000
    200       6.7877      0.00000
    201       6.8861      0.00000
    202       6.9634      0.00000
    203       6.9853      0.00000
    204       7.0253      0.00000
    205       7.1225      0.00000
    206       7.1947      0.00000
    207       7.2776      0.00000
    208       7.3318      0.00000
    209       8.9790      0.00000
    210       9.0221      0.00000
    211       9.1701      0.00000
    212       9.1847      0.00000
    213       9.9229      0.00000
    214       9.9492      0.00000
    215      10.0093      0.00000
    216      10.1984      0.00000
    217      10.3185      0.00000
    218      10.3697      0.00000
    219      10.3976      0.00000
    220      10.4250      0.00000
    221      10.5352      0.00000
    222      10.6308      0.00000
    223      10.6348      0.00000
    224      10.8543      0.00000
    225      10.9190      0.00000
    226      10.9274      0.00000
    227      10.9424      0.00000
    228      10.9966      0.00000
    229      11.1073      0.00000
    230      11.2178      0.00000
    231      11.4057      0.00000
    232      11.4509      0.00000
    233      11.7460      0.00000
    234      11.8917      0.00000
    235      11.9354      0.00000
    236      11.9573      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1004      1.00000
      2     -12.9478      1.00000
      3     -12.6895      1.00000
      4     -12.3536      1.00000
      5     -11.9751      1.00000
      6     -11.6159      1.00000
      7     -11.5002      1.00000
      8     -11.4145      1.00000
      9     -11.3584      1.00000
     10     -11.3184      1.00000
     11     -11.2361      1.00000
     12     -11.1960      1.00000
     13     -11.1698      1.00000
     14     -11.1402      1.00000
     15     -10.9125      1.00000
     16     -10.8657      1.00000
     17      -8.7857      1.00000
     18      -8.7460      1.00000
     19      -8.7184      1.00000
     20      -8.6996      1.00000
     21      -8.6661      1.00000
     22      -8.6423      1.00000
     23      -8.6261      1.00000
     24      -8.5646      1.00000
     25      -8.4594      1.00000
     26      -8.3175      1.00000
     27      -8.2163      1.00000
     28      -8.1660      1.00000
     29      -8.0426      1.00000
     30      -7.7966      1.00000
     31      -7.6075      1.00000
     32      -7.5344      1.00000
     33      -3.7416      1.00000
     34      -3.7342      1.00000
     35      -3.5635      1.00000
     36      -3.5324      1.00000
     37      -3.3623      1.00000
     38      -3.2769      1.00000
     39      -3.1834      1.00000
     40      -3.1246      1.00000
     41      -3.0242      1.00000
     42      -2.9661      1.00000
     43      -2.8286      1.00000
     44      -2.7501      1.00000
     45      -2.7018      1.00000
     46      -2.6001      1.00000
     47      -2.4608      1.00000
     48      -2.3874      1.00000
     49      -2.2891      1.00000
     50      -2.2495      1.00000
     51      -2.1956      1.00000
     52      -2.1652      1.00000
     53      -2.1455      1.00000
     54      -2.1112      1.00000
     55      -1.9315      1.00000
     56      -1.8441      1.00000
     57      -1.7802      1.00000
     58      -1.7319      1.00000
     59      -1.6917      1.00000
     60      -1.6462      1.00000
     61      -1.6000      1.00000
     62      -1.5717      1.00000
     63      -1.3712      1.00000
     64      -1.2966      1.00000
     65      -1.2284      1.00000
     66      -1.1879      1.00000
     67      -1.1550      1.00000
     68      -0.8432      1.00000
     69      -0.7503      1.00000
     70      -0.6973      1.00000
     71      -0.6312      1.00000
     72      -0.6256      1.00000
     73      -0.5786      1.00000
     74      -0.5539      1.00000
     75      -0.4835      1.00000
     76      -0.4012      1.00000
     77      -0.3802      1.00000
     78      -0.3112      1.00000
     79      -0.2758      1.00000
     80      -0.1606      1.00000
     81      -0.1254      1.00000
     82      -0.0801      1.00000
     83      -0.0055      1.00000
     84       0.0180      1.00000
     85       0.0417      1.00000
     86       0.0934      1.00000
     87       0.1251      1.00000
     88       0.1391      1.00000
     89       0.1553      1.00000
     90       0.2072      1.00000
     91       0.2350      1.00000
     92       0.2684      1.00000
     93       0.2944      1.00000
     94       0.3608      1.00000
     95       0.3852      1.00000
     96       0.5137      1.00000
     97       0.5334      1.00000
     98       0.6699      1.00000
     99       0.6985      1.00000
    100       0.7581      1.00000
    101       0.7892      1.00000
    102       0.8032      1.00000
    103       0.8579      1.00000
    104       0.9219      1.00000
    105       0.9487      1.00000
    106       1.1604      1.00000
    107       1.3230      1.00000
    108       1.4066      1.00000
    109       1.5240      1.00000
    110       1.5949      1.00000
    111       1.7386      1.00000
    112       1.9003      1.00000
    113       2.5573      1.00000
    114       2.6309      1.00000
    115       2.6897      1.00000
    116       2.7014      1.00000
    117       2.7339      1.00000
    118       2.7492      1.00000
    119       2.7555      1.00000
    120       2.7820      1.00000
    121       2.7910      1.00000
    122       2.8470      1.00000
    123       2.8644      1.00000
    124       2.8906      1.00000
    125       2.9062      1.00000
    126       2.9268      1.00000
    127       2.9478      1.00000
    128       2.9605      1.00000
    129       2.9843      1.00000
    130       2.9897      1.00000
    131       3.0236      1.00000
    132       3.0478      1.00000
    133       3.0614      1.00000
    134       3.0720      1.00000
    135       3.0906      1.00000
    136       3.0958      1.00000
    137       3.1024      1.00000
    138       3.1361      1.00000
    139       3.1504      1.00000
    140       3.1731      1.00000
    141       3.1963      1.00000
    142       3.2117      1.00000
    143       3.2392      1.00000
    144       3.2562      1.00000
    145       3.2616      1.00000
    146       3.2804      1.00000
    147       3.2948      1.00000
    148       3.3261      1.00000
    149       3.3543      1.00000
    150       3.3804      1.00000
    151       3.3882      1.00000
    152       3.3981      1.00000
    153       3.4256      1.00000
    154       3.4767      1.00000
    155       3.5300      1.00000
    156       3.5500      1.00000
    157       3.5963      1.00000
    158       3.6183      1.00000
    159       3.7699      1.00000
    160       4.0049      0.79111
    161       4.4422      0.00000
    162       4.5366      0.00000
    163       4.5684      0.00000
    164       4.6449      0.00000
    165       4.6855      0.00000
    166       4.8394      0.00000
    167       4.9127      0.00000
    168       4.9572      0.00000
    169       5.0003      0.00000
    170       5.0736      0.00000
    171       5.0884      0.00000
    172       5.1151      0.00000
    173       5.1527      0.00000
    174       5.2082      0.00000
    175       5.3285      0.00000
    176       5.3655      0.00000
    177       5.3874      0.00000
    178       5.4843      0.00000
    179       5.6200      0.00000
    180       5.7019      0.00000
    181       5.8504      0.00000
    182       5.9339      0.00000
    183       6.0376      0.00000
    184       6.1175      0.00000
    185       6.1804      0.00000
    186       6.1907      0.00000
    187       6.2735      0.00000
    188       6.3006      0.00000
    189       6.3341      0.00000
    190       6.3522      0.00000
    191       6.4385      0.00000
    192       6.4584      0.00000
    193       6.4837      0.00000
    194       6.4970      0.00000
    195       6.5012      0.00000
    196       6.5667      0.00000
    197       6.6044      0.00000
    198       6.6285      0.00000
    199       6.6346      0.00000
    200       6.6972      0.00000
    201       6.7200      0.00000
    202       6.7328      0.00000
    203       6.7652      0.00000
    204       6.7725      0.00000
    205       6.8220      0.00000
    206       6.9003      0.00000
    207       6.9792      0.00000
    208       7.0852      0.00000
    209       9.1617      0.00000
    210       9.1809      0.00000
    211       9.3812      0.00000
    212       9.4724      0.00000
    213      10.0657      0.00000
    214      10.2019      0.00000
    215      10.3191      0.00000
    216      10.3273      0.00000
    217      10.4067      0.00000
    218      10.4256      0.00000
    219      10.4626      0.00000
    220      10.4810      0.00000
    221      10.5646      0.00000
    222      10.5941      0.00000
    223      10.7485      0.00000
    224      10.8125      0.00000
    225      10.8293      0.00000
    226      10.9670      0.00000
    227      10.9859      0.00000
    228      11.0671      0.00000
    229      11.0977      0.00000
    230      11.1466      0.00000
    231      11.2346      0.00000
    232      11.2569      0.00000
    233      11.3411      0.00000
    234      11.3829      0.00000
    235      11.5089      0.00000
    236      11.6470      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.6902      1.00000
      2     -12.5482      1.00000
      3     -12.3120      1.00000
      4     -12.0940      1.00000
      5     -12.0113      1.00000
      6     -11.9733      1.00000
      7     -11.7862      1.00000
      8     -11.6832      1.00000
      9     -11.5616      1.00000
     10     -11.3920      1.00000
     11     -11.3409      1.00000
     12     -11.2150      1.00000
     13     -11.1676      1.00000
     14     -11.1098      1.00000
     15     -11.0747      1.00000
     16     -11.0079      1.00000
     17      -8.7051      1.00000
     18      -8.6874      1.00000
     19      -8.6399      1.00000
     20      -8.6242      1.00000
     21      -8.5995      1.00000
     22      -8.5677      1.00000
     23      -8.5469      1.00000
     24      -8.5095      1.00000
     25      -8.4896      1.00000
     26      -8.4461      1.00000
     27      -8.3459      1.00000
     28      -8.1862      1.00000
     29      -8.1292      1.00000
     30      -8.0766      1.00000
     31      -7.8780      1.00000
     32      -7.8319      1.00000
     33      -3.7194      1.00000
     34      -3.7073      1.00000
     35      -3.5656      1.00000
     36      -3.5298      1.00000
     37      -3.4222      1.00000
     38      -3.3878      1.00000
     39      -3.3560      1.00000
     40      -3.2808      1.00000
     41      -3.2671      1.00000
     42      -3.2555      1.00000
     43      -3.1771      1.00000
     44      -3.0949      1.00000
     45      -3.0469      1.00000
     46      -2.9338      1.00000
     47      -2.8701      1.00000
     48      -2.7945      1.00000
     49      -2.6084      1.00000
     50      -2.4537      1.00000
     51      -2.3892      1.00000
     52      -2.3346      1.00000
     53      -2.2933      1.00000
     54      -2.1770      1.00000
     55      -1.8773      1.00000
     56      -1.7222      1.00000
     57      -1.6003      1.00000
     58      -1.5459      1.00000
     59      -1.4851      1.00000
     60      -1.2553      1.00000
     61      -1.1757      1.00000
     62      -1.1050      1.00000
     63      -1.0269      1.00000
     64      -0.9717      1.00000
     65      -0.9210      1.00000
     66      -0.8686      1.00000
     67      -0.7230      1.00000
     68      -0.6831      1.00000
     69      -0.6380      1.00000
     70      -0.6135      1.00000
     71      -0.5203      1.00000
     72      -0.4333      1.00000
     73      -0.4153      1.00000
     74      -0.2854      1.00000
     75      -0.2587      1.00000
     76      -0.2210      1.00000
     77      -0.1985      1.00000
     78      -0.1682      1.00000
     79      -0.0826      1.00000
     80      -0.0486      1.00000
     81      -0.0222      1.00000
     82      -0.0001      1.00000
     83       0.0597      1.00000
     84       0.0940      1.00000
     85       0.1352      1.00000
     86       0.1676      1.00000
     87       0.2050      1.00000
     88       0.2758      1.00000
     89       0.3035      1.00000
     90       0.3317      1.00000
     91       0.3845      1.00000
     92       0.4375      1.00000
     93       0.4626      1.00000
     94       0.5149      1.00000
     95       0.5508      1.00000
     96       0.6975      1.00000
     97       0.7460      1.00000
     98       0.8278      1.00000
     99       0.8509      1.00000
    100       0.8777      1.00000
    101       0.9311      1.00000
    102       0.9945      1.00000
    103       1.0159      1.00000
    104       1.0543      1.00000
    105       1.1785      1.00000
    106       1.2337      1.00000
    107       1.4126      1.00000
    108       1.4930      1.00000
    109       1.5564      1.00000
    110       1.6989      1.00000
    111       1.8181      1.00000
    112       1.9195      1.00000
    113       2.5282      1.00000
    114       2.5662      1.00000
    115       2.5908      1.00000
    116       2.6130      1.00000
    117       2.6444      1.00000
    118       2.6649      1.00000
    119       2.6884      1.00000
    120       2.6931      1.00000
    121       2.7733      1.00000
    122       2.8081      1.00000
    123       2.8596      1.00000
    124       2.8794      1.00000
    125       2.9008      1.00000
    126       2.9448      1.00000
    127       2.9689      1.00000
    128       2.9737      1.00000
    129       2.9922      1.00000
    130       3.0005      1.00000
    131       3.0321      1.00000
    132       3.0423      1.00000
    133       3.0648      1.00000
    134       3.0817      1.00000
    135       3.1002      1.00000
    136       3.1154      1.00000
    137       3.1249      1.00000
    138       3.1422      1.00000
    139       3.1605      1.00000
    140       3.1743      1.00000
    141       3.1932      1.00000
    142       3.2166      1.00000
    143       3.2403      1.00000
    144       3.2532      1.00000
    145       3.2775      1.00000
    146       3.3093      1.00000
    147       3.3465      1.00000
    148       3.3957      1.00000
    149       3.4008      1.00000
    150       3.4223      1.00000
    151       3.4552      1.00000
    152       3.4777      1.00000
    153       3.4879      1.00000
    154       3.5147      1.00000
    155       3.5378      1.00000
    156       3.6050      1.00000
    157       3.6146      1.00000
    158       3.7414      1.00000
    159       3.8623      1.00000
    160       4.1364      0.00180
    161       4.2990      0.00000
    162       4.4661      0.00000
    163       4.6865      0.00000
    164       4.8464      0.00000
    165       4.9175      0.00000
    166       4.9433      0.00000
    167       4.9838      0.00000
    168       5.0366      0.00000
    169       5.0686      0.00000
    170       5.1322      0.00000
    171       5.1873      0.00000
    172       5.2163      0.00000
    173       5.2326      0.00000
    174       5.2787      0.00000
    175       5.3084      0.00000
    176       5.3317      0.00000
    177       5.3580      0.00000
    178       5.3767      0.00000
    179       5.4846      0.00000
    180       5.5332      0.00000
    181       5.5402      0.00000
    182       5.5801      0.00000
    183       5.5986      0.00000
    184       5.7011      0.00000
    185       5.7955      0.00000
    186       5.8105      0.00000
    187       5.9251      0.00000
    188       5.9711      0.00000
    189       5.9917      0.00000
    190       6.0122      0.00000
    191       6.1747      0.00000
    192       6.1882      0.00000
    193       6.2520      0.00000
    194       6.3376      0.00000
    195       6.3559      0.00000
    196       6.4479      0.00000
    197       6.4948      0.00000
    198       6.5238      0.00000
    199       6.5662      0.00000
    200       6.6143      0.00000
    201       6.6896      0.00000
    202       6.7185      0.00000
    203       6.7553      0.00000
    204       6.8430      0.00000
    205       6.9049      0.00000
    206       6.9478      0.00000
    207       7.0567      0.00000
    208       7.1307      0.00000
    209       9.2683      0.00000
    210       9.3119      0.00000
    211       9.6756      0.00000
    212       9.7796      0.00000
    213       9.9739      0.00000
    214       9.9934      0.00000
    215      10.0286      0.00000
    216      10.1159      0.00000
    217      10.2709      0.00000
    218      10.3006      0.00000
    219      10.3324      0.00000
    220      10.3605      0.00000
    221      10.3732      0.00000
    222      10.4388      0.00000
    223      10.4907      0.00000
    224      10.5237      0.00000
    225      10.6347      0.00000
    226      10.6536      0.00000
    227      10.7599      0.00000
    228      10.7899      0.00000
    229      10.8157      0.00000
    230      10.8341      0.00000
    231      10.9609      0.00000
    232      11.0823      0.00000
    233      11.1792      0.00000
    234      11.2240      0.00000
    235      11.3046      0.00000
    236      11.8811      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -13.1005      1.00000
      2     -12.9478      1.00000
      3     -12.6894      1.00000
      4     -12.3532      1.00000
      5     -11.9738      1.00000
      6     -11.6129      1.00000
      7     -11.5020      1.00000
      8     -11.4171      1.00000
      9     -11.3535      1.00000
     10     -11.3242      1.00000
     11     -11.2384      1.00000
     12     -11.1942      1.00000
     13     -11.1713      1.00000
     14     -11.1407      1.00000
     15     -10.9082      1.00000
     16     -10.8604      1.00000
     17      -8.7811      1.00000
     18      -8.7316      1.00000
     19      -8.6938      1.00000
     20      -8.6738      1.00000
     21      -8.6573      1.00000
     22      -8.6222      1.00000
     23      -8.5746      1.00000
     24      -8.5612      1.00000
     25      -8.5179      1.00000
     26      -8.3333      1.00000
     27      -8.2305      1.00000
     28      -8.1893      1.00000
     29      -8.0805      1.00000
     30      -7.8168      1.00000
     31      -7.6423      1.00000
     32      -7.5619      1.00000
     33      -3.5025      1.00000
     34      -3.4888      1.00000
     35      -3.4172      1.00000
     36      -3.3885      1.00000
     37      -3.2942      1.00000
     38      -3.2731      1.00000
     39      -3.2283      1.00000
     40      -3.2111      1.00000
     41      -3.1384      1.00000
     42      -3.1009      1.00000
     43      -2.9228      1.00000
     44      -2.8964      1.00000
     45      -2.8189      1.00000
     46      -2.6511      1.00000
     47      -2.6166      1.00000
     48      -2.5163      1.00000
     49      -2.4957      1.00000
     50      -2.3472      1.00000
     51      -2.2793      1.00000
     52      -2.2502      1.00000
     53      -2.1157      1.00000
     54      -2.0738      1.00000
     55      -2.0110      1.00000
     56      -1.9472      1.00000
     57      -1.7781      1.00000
     58      -1.6990      1.00000
     59      -1.5856      1.00000
     60      -1.5812      1.00000
     61      -1.4247      1.00000
     62      -1.4024      1.00000
     63      -1.1683      1.00000
     64      -1.0765      1.00000
     65      -1.0585      1.00000
     66      -1.0166      1.00000
     67      -0.9149      1.00000
     68      -0.8565      1.00000
     69      -0.7900      1.00000
     70      -0.6749      1.00000
     71      -0.6607      1.00000
     72      -0.6540      1.00000
     73      -0.6106      1.00000
     74      -0.5418      1.00000
     75      -0.4805      1.00000
     76      -0.4486      1.00000
     77      -0.3887      1.00000
     78      -0.3530      1.00000
     79      -0.3326      1.00000
     80      -0.3172      1.00000
     81      -0.2542      1.00000
     82      -0.2310      1.00000
     83      -0.0874      1.00000
     84      -0.0018      1.00000
     85       0.0061      1.00000
     86       0.0443      1.00000
     87       0.0686      1.00000
     88       0.0757      1.00000
     89       0.1445      1.00000
     90       0.1825      1.00000
     91       0.2633      1.00000
     92       0.2924      1.00000
     93       0.3069      1.00000
     94       0.3696      1.00000
     95       0.4415      1.00000
     96       0.4815      1.00000
     97       0.5835      1.00000
     98       0.6905      1.00000
     99       0.7188      1.00000
    100       0.8245      1.00000
    101       0.8652      1.00000
    102       0.8683      1.00000
    103       0.9024      1.00000
    104       0.9250      1.00000
    105       1.0129      1.00000
    106       1.2519      1.00000
    107       1.4096      1.00000
    108       1.5066      1.00000
    109       1.5455      1.00000
    110       1.5894      1.00000
    111       1.7579      1.00000
    112       1.8533      1.00000
    113       2.5163      1.00000
    114       2.5665      1.00000
    115       2.6156      1.00000
    116       2.6650      1.00000
    117       2.7096      1.00000
    118       2.7155      1.00000
    119       2.7440      1.00000
    120       2.7598      1.00000
    121       2.7770      1.00000
    122       2.8478      1.00000
    123       2.8588      1.00000
    124       2.8798      1.00000
    125       2.8945      1.00000
    126       2.9175      1.00000
    127       2.9627      1.00000
    128       2.9809      1.00000
    129       2.9942      1.00000
    130       3.0100      1.00000
    131       3.0375      1.00000
    132       3.0635      1.00000
    133       3.0715      1.00000
    134       3.0753      1.00000
    135       3.0858      1.00000
    136       3.0979      1.00000
    137       3.1180      1.00000
    138       3.1287      1.00000
    139       3.1503      1.00000
    140       3.1663      1.00000
    141       3.1826      1.00000
    142       3.2061      1.00000
    143       3.2130      1.00000
    144       3.2254      1.00000
    145       3.2596      1.00000
    146       3.2694      1.00000
    147       3.2928      1.00000
    148       3.3125      1.00000
    149       3.3350      1.00000
    150       3.3729      1.00000
    151       3.4107      1.00000
    152       3.4419      1.00000
    153       3.4578      1.00000
    154       3.4766      1.00000
    155       3.5175      1.00000
    156       3.5447      1.00000
    157       3.6035      1.00000
    158       3.6241      1.00000
    159       3.7703      1.00000
    160       4.0356      0.47688
    161       4.4177      0.00000
    162       4.5143      0.00000
    163       4.5648      0.00000
    164       4.6277      0.00000
    165       4.7382      0.00000
    166       4.8688      0.00000
    167       4.9023      0.00000
    168       4.9478      0.00000
    169       4.9768      0.00000
    170       5.0003      0.00000
    171       5.0659      0.00000
    172       5.0689      0.00000
    173       5.1439      0.00000
    174       5.1804      0.00000
    175       5.2639      0.00000
    176       5.2804      0.00000
    177       5.3539      0.00000
    178       5.4566      0.00000
    179       5.6334      0.00000
    180       5.6818      0.00000
    181       5.7588      0.00000
    182       5.9108      0.00000
    183       5.9533      0.00000
    184       5.9721      0.00000
    185       6.0361      0.00000
    186       6.1771      0.00000
    187       6.2164      0.00000
    188       6.2329      0.00000
    189       6.3226      0.00000
    190       6.3548      0.00000
    191       6.3893      0.00000
    192       6.4364      0.00000
    193       6.4518      0.00000
    194       6.4919      0.00000
    195       6.4997      0.00000
    196       6.5370      0.00000
    197       6.6019      0.00000
    198       6.6653      0.00000
    199       6.7335      0.00000
    200       6.7594      0.00000
    201       6.8306      0.00000
    202       6.8651      0.00000
    203       6.9188      0.00000
    204       7.0487      0.00000
    205       7.0656      0.00000
    206       7.1209      0.00000
    207       7.1540      0.00000
    208       7.2255      0.00000
    209       8.9669      0.00000
    210       8.9820      0.00000
    211       9.0767      0.00000
    212       9.1470      0.00000
    213      10.0491      0.00000
    214      10.2361      0.00000
    215      10.2796      0.00000
    216      10.3192      0.00000
    217      10.4236      0.00000
    218      10.4489      0.00000
    219      10.5029      0.00000
    220      10.5557      0.00000
    221      10.5539      0.00000
    222      10.6177      0.00000
    223      10.6940      0.00000
    224      10.7794      0.00000
    225      10.7904      0.00000
    226      10.8251      0.00000
    227      10.9150      0.00000
    228      10.9231      0.00000
    229      11.0256      0.00000
    230      11.0770      0.00000
    231      11.1425      0.00000
    232      11.2332      0.00000
    233      11.2930      0.00000
    234      11.3873      0.00000
    235      11.4537      0.00000
    236      11.6317      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9595      1.00000
      2     -12.8103      1.00000
      3     -12.5592      1.00000
      4     -12.2346      1.00000
      5     -11.8730      1.00000
      6     -11.5373      1.00000
      7     -11.4930      1.00000
      8     -11.4246      1.00000
      9     -11.3780      1.00000
     10     -11.3726      1.00000
     11     -11.3114      1.00000
     12     -11.3064      1.00000
     13     -11.2935      1.00000
     14     -11.1687      1.00000
     15     -11.0028      1.00000
     16     -10.9584      1.00000
     17      -8.8202      1.00000
     18      -8.7814      1.00000
     19      -8.7548      1.00000
     20      -8.7261      1.00000
     21      -8.7116      1.00000
     22      -8.6670      1.00000
     23      -8.5972      1.00000
     24      -8.5216      1.00000
     25      -8.4765      1.00000
     26      -8.4081      1.00000
     27      -8.2612      1.00000
     28      -8.2022      1.00000
     29      -8.1485      1.00000
     30      -7.9702      1.00000
     31      -7.7882      1.00000
     32      -7.7268      1.00000
     33      -3.6502      1.00000
     34      -3.6437      1.00000
     35      -3.5309      1.00000
     36      -3.5181      1.00000
     37      -3.4184      1.00000
     38      -3.3943      1.00000
     39      -3.2894      1.00000
     40      -3.2390      1.00000
     41      -3.0550      1.00000
     42      -3.0160      1.00000
     43      -2.8681      1.00000
     44      -2.7255      1.00000
     45      -2.6482      1.00000
     46      -2.5927      1.00000
     47      -2.4740      1.00000
     48      -2.4038      1.00000
     49      -2.3489      1.00000
     50      -2.3019      1.00000
     51      -2.2198      1.00000
     52      -2.1621      1.00000
     53      -2.1250      1.00000
     54      -2.0575      1.00000
     55      -1.9990      1.00000
     56      -1.9731      1.00000
     57      -1.8907      1.00000
     58      -1.7763      1.00000
     59      -1.6623      1.00000
     60      -1.5205      1.00000
     61      -1.4471      1.00000
     62      -1.4309      1.00000
     63      -1.3047      1.00000
     64      -1.2366      1.00000
     65      -1.2030      1.00000
     66      -1.0865      1.00000
     67      -1.0085      1.00000
     68      -0.8040      1.00000
     69      -0.7368      1.00000
     70      -0.6900      1.00000
     71      -0.6498      1.00000
     72      -0.5820      1.00000
     73      -0.5437      1.00000
     74      -0.5213      1.00000
     75      -0.4486      1.00000
     76      -0.4016      1.00000
     77      -0.2819      1.00000
     78      -0.2444      1.00000
     79      -0.1875      1.00000
     80      -0.1597      1.00000
     81      -0.1011      1.00000
     82      -0.0202      1.00000
     83       0.0248      1.00000
     84       0.0644      1.00000
     85       0.0886      1.00000
     86       0.1597      1.00000
     87       0.1972      1.00000
     88       0.2452      1.00000
     89       0.2761      1.00000
     90       0.3420      1.00000
     91       0.3723      1.00000
     92       0.4238      1.00000
     93       0.4723      1.00000
     94       0.4963      1.00000
     95       0.5469      1.00000
     96       0.5964      1.00000
     97       0.6443      1.00000
     98       0.7232      1.00000
     99       0.7492      1.00000
    100       0.7914      1.00000
    101       0.8455      1.00000
    102       0.9842      1.00000
    103       1.0393      1.00000
    104       1.0701      1.00000
    105       1.2514      1.00000
    106       1.3444      1.00000
    107       1.4108      1.00000
    108       1.4536      1.00000
    109       1.5505      1.00000
    110       1.6585      1.00000
    111       1.7675      1.00000
    112       1.8511      1.00000
    113       2.6247      1.00000
    114       2.6616      1.00000
    115       2.6969      1.00000
    116       2.7156      1.00000
    117       2.7531      1.00000
    118       2.7587      1.00000
    119       2.7718      1.00000
    120       2.7858      1.00000
    121       2.8039      1.00000
    122       2.8308      1.00000
    123       2.8460      1.00000
    124       2.8693      1.00000
    125       2.8782      1.00000
    126       2.8965      1.00000
    127       2.9115      1.00000
    128       2.9244      1.00000
    129       2.9428      1.00000
    130       2.9596      1.00000
    131       2.9624      1.00000
    132       2.9980      1.00000
    133       3.0216      1.00000
    134       3.0449      1.00000
    135       3.0601      1.00000
    136       3.0840      1.00000
    137       3.1220      1.00000
    138       3.1480      1.00000
    139       3.1582      1.00000
    140       3.1752      1.00000
    141       3.1974      1.00000
    142       3.2268      1.00000
    143       3.2372      1.00000
    144       3.2431      1.00000
    145       3.2695      1.00000
    146       3.2776      1.00000
    147       3.2997      1.00000
    148       3.3104      1.00000
    149       3.3479      1.00000
    150       3.3611      1.00000
    151       3.3921      1.00000
    152       3.4261      1.00000
    153       3.4657      1.00000
    154       3.4733      1.00000
    155       3.4872      1.00000
    156       3.5431      1.00000
    157       3.5737      1.00000
    158       3.6283      1.00000
    159       3.6941      1.00000
    160       4.0288      0.55271
    161       4.3080      0.00000
    162       4.4188      0.00000
    163       4.6206      0.00000
    164       4.6683      0.00000
    165       4.7676      0.00000
    166       4.8901      0.00000
    167       4.9350      0.00000
    168       5.0207      0.00000
    169       5.0493      0.00000
    170       5.0825      0.00000
    171       5.1095      0.00000
    172       5.1970      0.00000
    173       5.2155      0.00000
    174       5.3086      0.00000
    175       5.3141      0.00000
    176       5.3977      0.00000
    177       5.4691      0.00000
    178       5.5654      0.00000
    179       5.6053      0.00000
    180       5.6744      0.00000
    181       5.7210      0.00000
    182       5.8140      0.00000
    183       5.8384      0.00000
    184       5.9086      0.00000
    185       5.9716      0.00000
    186       6.0017      0.00000
    187       6.0441      0.00000
    188       6.1220      0.00000
    189       6.1416      0.00000
    190       6.2212      0.00000
    191       6.2537      0.00000
    192       6.3036      0.00000
    193       6.3532      0.00000
    194       6.3955      0.00000
    195       6.4168      0.00000
    196       6.4590      0.00000
    197       6.5098      0.00000
    198       6.5231      0.00000
    199       6.6598      0.00000
    200       6.7049      0.00000
    201       6.7352      0.00000
    202       6.7774      0.00000
    203       6.7902      0.00000
    204       6.8123      0.00000
    205       6.8615      0.00000
    206       6.8777      0.00000
    207       6.9043      0.00000
    208       6.9991      0.00000
    209       9.0684      0.00000
    210       9.0709      0.00000
    211       9.1977      0.00000
    212       9.3020      0.00000
    213      10.0746      0.00000
    214      10.1597      0.00000
    215      10.2237      0.00000
    216      10.2359      0.00000
    217      10.3321      0.00000
    218      10.3659      0.00000
    219      10.3828      0.00000
    220      10.4251      0.00000
    221      10.5132      0.00000
    222      10.5591      0.00000
    223      10.6245      0.00000
    224      10.7062      0.00000
    225      10.7857      0.00000
    226      10.8382      0.00000
    227      10.8693      0.00000
    228      10.9400      0.00000
    229      11.0052      0.00000
    230      11.1254      0.00000
    231      11.2033      0.00000
    232      11.2282      0.00000
    233      11.4642      0.00000
    234      11.5001      0.00000
    235      11.5448      0.00000
    236      11.6911      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5612      1.00000
      2     -12.4242      1.00000
      3     -12.1993      1.00000
      4     -11.9926      1.00000
      5     -11.9174      1.00000
      6     -11.8817      1.00000
      7     -11.7190      1.00000
      8     -11.6177      1.00000
      9     -11.5366      1.00000
     10     -11.3839      1.00000
     11     -11.3613      1.00000
     12     -11.2900      1.00000
     13     -11.2301      1.00000
     14     -11.1511      1.00000
     15     -11.1434      1.00000
     16     -11.0904      1.00000
     17      -8.8487      1.00000
     18      -8.8174      1.00000
     19      -8.7813      1.00000
     20      -8.7461      1.00000
     21      -8.7167      1.00000
     22      -8.6794      1.00000
     23      -8.6568      1.00000
     24      -8.6118      1.00000
     25      -8.5318      1.00000
     26      -8.5021      1.00000
     27      -8.4368      1.00000
     28      -8.3034      1.00000
     29      -8.2018      1.00000
     30      -8.1488      1.00000
     31      -8.0062      1.00000
     32      -7.9608      1.00000
     33      -3.7137      1.00000
     34      -3.7001      1.00000
     35      -3.6403      1.00000
     36      -3.6120      1.00000
     37      -3.5066      1.00000
     38      -3.4643      1.00000
     39      -3.3038      1.00000
     40      -3.2438      1.00000
     41      -3.0554      1.00000
     42      -3.0073      1.00000
     43      -2.9259      1.00000
     44      -2.8662      1.00000
     45      -2.8269      1.00000
     46      -2.6856      1.00000
     47      -2.6459      1.00000
     48      -2.5990      1.00000
     49      -2.4645      1.00000
     50      -2.4048      1.00000
     51      -2.3849      1.00000
     52      -2.2399      1.00000
     53      -2.0986      1.00000
     54      -2.0918      1.00000
     55      -1.9847      1.00000
     56      -1.7797      1.00000
     57      -1.6675      1.00000
     58      -1.5356      1.00000
     59      -1.4816      1.00000
     60      -1.3858      1.00000
     61      -1.2938      1.00000
     62      -1.1888      1.00000
     63      -1.1317      1.00000
     64      -1.0408      1.00000
     65      -0.9842      1.00000
     66      -0.9232      1.00000
     67      -0.7722      1.00000
     68      -0.7020      1.00000
     69      -0.6564      1.00000
     70      -0.6283      1.00000
     71      -0.5310      1.00000
     72      -0.5040      1.00000
     73      -0.4842      1.00000
     74      -0.4261      1.00000
     75      -0.3784      1.00000
     76      -0.3331      1.00000
     77      -0.3083      1.00000
     78      -0.2087      1.00000
     79      -0.1220      1.00000
     80      -0.0639      1.00000
     81       0.0955      1.00000
     82       0.1078      1.00000
     83       0.1649      1.00000
     84       0.2568      1.00000
     85       0.3072      1.00000
     86       0.3290      1.00000
     87       0.4175      1.00000
     88       0.4461      1.00000
     89       0.4704      1.00000
     90       0.5172      1.00000
     91       0.5755      1.00000
     92       0.5918      1.00000
     93       0.6343      1.00000
     94       0.6514      1.00000
     95       0.7201      1.00000
     96       0.7844      1.00000
     97       0.8219      1.00000
     98       0.8908      1.00000
     99       0.9293      1.00000
    100       0.9472      1.00000
    101       0.9726      1.00000
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    103       1.0963      1.00000
    104       1.1497      1.00000
    105       1.2349      1.00000
    106       1.3626      1.00000
    107       1.4870      1.00000
    108       1.5726      1.00000
    109       1.5840      1.00000
    110       1.6481      1.00000
    111       1.8082      1.00000
    112       1.8916      1.00000
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    116       2.6600      1.00000
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    118       2.6993      1.00000
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    120       2.7576      1.00000
    121       2.7696      1.00000
    122       2.7855      1.00000
    123       2.8066      1.00000
    124       2.8234      1.00000
    125       2.8457      1.00000
    126       2.8697      1.00000
    127       2.8885      1.00000
    128       2.9122      1.00000
    129       2.9221      1.00000
    130       2.9355      1.00000
    131       2.9618      1.00000
    132       2.9945      1.00000
    133       3.0018      1.00000
    134       3.0180      1.00000
    135       3.0372      1.00000
    136       3.0429      1.00000
    137       3.0670      1.00000
    138       3.0908      1.00000
    139       3.1189      1.00000
    140       3.1402      1.00000
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    142       3.1984      1.00000
    143       3.2043      1.00000
    144       3.2271      1.00000
    145       3.2846      1.00000
    146       3.3050      1.00000
    147       3.3245      1.00000
    148       3.3361      1.00000
    149       3.3521      1.00000
    150       3.3975      1.00000
    151       3.4056      1.00000
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    153       3.4429      1.00000
    154       3.4577      1.00000
    155       3.4918      1.00000
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    157       3.5962      1.00000
    158       3.7111      1.00000
    159       3.7932      1.00000
    160       4.0582      0.24274
    161       4.2309      0.00000
    162       4.4069      0.00000
    163       4.6792      0.00000
    164       4.7673      0.00000
    165       4.8561      0.00000
    166       5.0028      0.00000
    167       5.1086      0.00000
    168       5.1390      0.00000
    169       5.1704      0.00000
    170       5.2029      0.00000
    171       5.2430      0.00000
    172       5.2645      0.00000
    173       5.2796      0.00000
    174       5.3061      0.00000
    175       5.3626      0.00000
    176       5.3872      0.00000
    177       5.4507      0.00000
    178       5.4979      0.00000
    179       5.5281      0.00000
    180       5.5505      0.00000
    181       5.5945      0.00000
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    183       5.6619      0.00000
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    185       5.7874      0.00000
    186       5.8430      0.00000
    187       5.8896      0.00000
    188       5.9433      0.00000
    189       5.9819      0.00000
    190       6.0574      0.00000
    191       6.1586      0.00000
    192       6.1762      0.00000
    193       6.2325      0.00000
    194       6.3007      0.00000
    195       6.3320      0.00000
    196       6.3675      0.00000
    197       6.3985      0.00000
    198       6.4615      0.00000
    199       6.4879      0.00000
    200       6.5344      0.00000
    201       6.5571      0.00000
    202       6.5975      0.00000
    203       6.6209      0.00000
    204       6.6563      0.00000
    205       6.7109      0.00000
    206       6.7467      0.00000
    207       6.8067      0.00000
    208       6.8539      0.00000
    209       9.1550      0.00000
    210       9.1734      0.00000
    211       9.3280      0.00000
    212       9.4329      0.00000
    213      10.0161      0.00000
    214      10.0456      0.00000
    215      10.1229      0.00000
    216      10.1633      0.00000
    217      10.2168      0.00000
    218      10.2385      0.00000
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    220      10.3224      0.00000
    221      10.3627      0.00000
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    223      10.5226      0.00000
    224      10.6030      0.00000
    225      10.6477      0.00000
    226      10.6978      0.00000
    227      10.7824      0.00000
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    229      10.8925      0.00000
    230      10.9372      0.00000
    231      10.9909      0.00000
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    233      11.2211      0.00000
    234      11.3028      0.00000
    235      11.4539      0.00000
    236      11.6249      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5613      1.00000
      2     -12.4247      1.00000
      3     -12.2000      1.00000
      4     -11.9924      1.00000
      5     -11.9180      1.00000
      6     -11.8805      1.00000
      7     -11.7176      1.00000
      8     -11.6179      1.00000
      9     -11.5354      1.00000
     10     -11.3827      1.00000
     11     -11.3622      1.00000
     12     -11.2892      1.00000
     13     -11.2305      1.00000
     14     -11.1535      1.00000
     15     -11.1450      1.00000
     16     -11.0881      1.00000
     17      -8.8468      1.00000
     18      -8.8204      1.00000
     19      -8.7878      1.00000
     20      -8.7499      1.00000
     21      -8.7284      1.00000
     22      -8.6886      1.00000
     23      -8.6584      1.00000
     24      -8.5904      1.00000
     25      -8.5192      1.00000
     26      -8.5067      1.00000
     27      -8.4317      1.00000
     28      -8.3095      1.00000
     29      -8.2040      1.00000
     30      -8.1469      1.00000
     31      -8.0045      1.00000
     32      -7.9554      1.00000
     33      -3.7133      1.00000
     34      -3.7025      1.00000
     35      -3.6401      1.00000
     36      -3.6114      1.00000
     37      -3.5036      1.00000
     38      -3.4694      1.00000
     39      -3.3073      1.00000
     40      -3.2355      1.00000
     41      -3.0570      1.00000
     42      -3.0033      1.00000
     43      -2.9205      1.00000
     44      -2.8652      1.00000
     45      -2.8346      1.00000
     46      -2.6831      1.00000
     47      -2.6511      1.00000
     48      -2.6091      1.00000
     49      -2.4574      1.00000
     50      -2.4073      1.00000
     51      -2.3996      1.00000
     52      -2.2383      1.00000
     53      -2.0993      1.00000
     54      -2.0918      1.00000
     55      -1.9828      1.00000
     56      -1.7797      1.00000
     57      -1.6665      1.00000
     58      -1.5309      1.00000
     59      -1.4753      1.00000
     60      -1.3856      1.00000
     61      -1.2916      1.00000
     62      -1.1867      1.00000
     63      -1.1257      1.00000
     64      -1.0448      1.00000
     65      -0.9878      1.00000
     66      -0.9289      1.00000
     67      -0.7680      1.00000
     68      -0.6981      1.00000
     69      -0.6551      1.00000
     70      -0.6257      1.00000
     71      -0.5280      1.00000
     72      -0.5064      1.00000
     73      -0.4827      1.00000
     74      -0.4247      1.00000
     75      -0.3769      1.00000
     76      -0.3305      1.00000
     77      -0.2991      1.00000
     78      -0.2072      1.00000
     79      -0.1189      1.00000
     80      -0.0589      1.00000
     81       0.0868      1.00000
     82       0.1089      1.00000
     83       0.1597      1.00000
     84       0.2500      1.00000
     85       0.3017      1.00000
     86       0.3217      1.00000
     87       0.4170      1.00000
     88       0.4503      1.00000
     89       0.4641      1.00000
     90       0.5061      1.00000
     91       0.5820      1.00000
     92       0.5905      1.00000
     93       0.6401      1.00000
     94       0.6658      1.00000
     95       0.7398      1.00000
     96       0.7857      1.00000
     97       0.8278      1.00000
     98       0.8874      1.00000
     99       0.9219      1.00000
    100       0.9456      1.00000
    101       0.9842      1.00000
    102       1.0078      1.00000
    103       1.0823      1.00000
    104       1.1272      1.00000
    105       1.2408      1.00000
    106       1.3608      1.00000
    107       1.4761      1.00000
    108       1.5750      1.00000
    109       1.5911      1.00000
    110       1.6728      1.00000
    111       1.8029      1.00000
    112       1.8706      1.00000
    113       2.5651      1.00000
    114       2.6000      1.00000
    115       2.6234      1.00000
    116       2.6633      1.00000
    117       2.6827      1.00000
    118       2.6995      1.00000
    119       2.7267      1.00000
    120       2.7660      1.00000
    121       2.7704      1.00000
    122       2.7773      1.00000
    123       2.7991      1.00000
    124       2.8349      1.00000
    125       2.8429      1.00000
    126       2.8717      1.00000
    127       2.8898      1.00000
    128       2.9041      1.00000
    129       2.9178      1.00000
    130       2.9403      1.00000
    131       2.9547      1.00000
    132       2.9783      1.00000
    133       3.0074      1.00000
    134       3.0151      1.00000
    135       3.0341      1.00000
    136       3.0360      1.00000
    137       3.0620      1.00000
    138       3.0789      1.00000
    139       3.1302      1.00000
    140       3.1373      1.00000
    141       3.1622      1.00000
    142       3.1909      1.00000
    143       3.2136      1.00000
    144       3.2270      1.00000
    145       3.2693      1.00000
    146       3.3062      1.00000
    147       3.3226      1.00000
    148       3.3362      1.00000
    149       3.3600      1.00000
    150       3.3793      1.00000
    151       3.3928      1.00000
    152       3.4062      1.00000
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    155       3.5241      1.00000
    156       3.5293      1.00000
    157       3.5497      1.00000
    158       3.7668      1.00000
    159       3.7819      1.00000
    160       4.1794      0.00002
    161       4.2727      0.00000
    162       4.4642      0.00000
    163       4.6253      0.00000
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    165       4.8497      0.00000
    166       4.9390      0.00000
    167       5.0764      0.00000
    168       5.1361      0.00000
    169       5.1773      0.00000
    170       5.1907      0.00000
    171       5.2198      0.00000
    172       5.2475      0.00000
    173       5.2766      0.00000
    174       5.3182      0.00000
    175       5.3585      0.00000
    176       5.3951      0.00000
    177       5.4527      0.00000
    178       5.4973      0.00000
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    183       5.6718      0.00000
    184       5.7704      0.00000
    185       5.8029      0.00000
    186       5.8547      0.00000
    187       5.8754      0.00000
    188       5.9324      0.00000
    189       5.9896      0.00000
    190       6.0653      0.00000
    191       6.1441      0.00000
    192       6.1706      0.00000
    193       6.2290      0.00000
    194       6.2755      0.00000
    195       6.3187      0.00000
    196       6.3649      0.00000
    197       6.3884      0.00000
    198       6.4533      0.00000
    199       6.4878      0.00000
    200       6.5405      0.00000
    201       6.5614      0.00000
    202       6.5973      0.00000
    203       6.6319      0.00000
    204       6.6704      0.00000
    205       6.7059      0.00000
    206       6.7456      0.00000
    207       6.8116      0.00000
    208       6.8588      0.00000
    209       9.1654      0.00000
    210       9.1885      0.00000
    211       9.3068      0.00000
    212       9.4075      0.00000
    213      10.0151      0.00000
    214      10.0447      0.00000
    215      10.1278      0.00000
    216      10.1648      0.00000
    217      10.2192      0.00000
    218      10.2308      0.00000
    219      10.2794      0.00000
    220      10.3265      0.00000
    221      10.3654      0.00000
    222      10.4342      0.00000
    223      10.5202      0.00000
    224      10.6058      0.00000
    225      10.6571      0.00000
    226      10.6918      0.00000
    227      10.7735      0.00000
    228      10.7944      0.00000
    229      10.8934      0.00000
    230      10.9369      0.00000
    231      10.9780      0.00000
    232      11.1381      0.00000
    233      11.2205      0.00000
    234      11.2444      0.00000
    235      11.4412      0.00000
    236      11.6040      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9595      1.00000
      2     -12.8105      1.00000
      3     -12.5595      1.00000
      4     -12.2348      1.00000
      5     -11.8730      1.00000
      6     -11.5372      1.00000
      7     -11.4935      1.00000
      8     -11.4237      1.00000
      9     -11.3774      1.00000
     10     -11.3675      1.00000
     11     -11.3105      1.00000
     12     -11.3075      1.00000
     13     -11.2945      1.00000
     14     -11.1713      1.00000
     15     -11.0026      1.00000
     16     -10.9589      1.00000
     17      -8.8173      1.00000
     18      -8.7853      1.00000
     19      -8.7520      1.00000
     20      -8.7314      1.00000
     21      -8.7255      1.00000
     22      -8.6816      1.00000
     23      -8.5993      1.00000
     24      -8.5089      1.00000
     25      -8.4646      1.00000
     26      -8.4056      1.00000
     27      -8.2654      1.00000
     28      -8.2056      1.00000
     29      -8.1420      1.00000
     30      -7.9670      1.00000
     31      -7.7863      1.00000
     32      -7.7218      1.00000
     33      -3.6500      1.00000
     34      -3.6428      1.00000
     35      -3.5321      1.00000
     36      -3.5137      1.00000
     37      -3.4185      1.00000
     38      -3.3966      1.00000
     39      -3.2867      1.00000
     40      -3.2415      1.00000
     41      -3.0542      1.00000
     42      -3.0235      1.00000
     43      -2.8671      1.00000
     44      -2.7268      1.00000
     45      -2.6485      1.00000
     46      -2.5987      1.00000
     47      -2.4742      1.00000
     48      -2.4086      1.00000
     49      -2.3540      1.00000
     50      -2.3014      1.00000
     51      -2.2210      1.00000
     52      -2.1628      1.00000
     53      -2.1279      1.00000
     54      -2.0586      1.00000
     55      -2.0014      1.00000
     56      -1.9770      1.00000
     57      -1.8899      1.00000
     58      -1.7728      1.00000
     59      -1.6629      1.00000
     60      -1.5198      1.00000
     61      -1.4390      1.00000
     62      -1.4292      1.00000
     63      -1.3015      1.00000
     64      -1.2340      1.00000
     65      -1.1978      1.00000
     66      -1.0841      1.00000
     67      -1.0052      1.00000
     68      -0.8031      1.00000
     69      -0.7353      1.00000
     70      -0.6842      1.00000
     71      -0.6513      1.00000
     72      -0.5814      1.00000
     73      -0.5428      1.00000
     74      -0.5172      1.00000
     75      -0.4437      1.00000
     76      -0.3953      1.00000
     77      -0.2767      1.00000
     78      -0.2375      1.00000
     79      -0.1888      1.00000
     80      -0.1572      1.00000
     81      -0.0943      1.00000
     82      -0.0187      1.00000
     83       0.0268      1.00000
     84       0.0567      1.00000
     85       0.0885      1.00000
     86       0.1610      1.00000
     87       0.2123      1.00000
     88       0.2408      1.00000
     89       0.2667      1.00000
     90       0.3415      1.00000
     91       0.3707      1.00000
     92       0.4216      1.00000
     93       0.4574      1.00000
     94       0.4924      1.00000
     95       0.5151      1.00000
     96       0.5936      1.00000
     97       0.6442      1.00000
     98       0.7237      1.00000
     99       0.7500      1.00000
    100       0.7823      1.00000
    101       0.8541      1.00000
    102       0.9877      1.00000
    103       1.0387      1.00000
    104       1.0799      1.00000
    105       1.2524      1.00000
    106       1.3463      1.00000
    107       1.4205      1.00000
    108       1.4527      1.00000
    109       1.5424      1.00000
    110       1.6479      1.00000
    111       1.7689      1.00000
    112       1.8554      1.00000
    113       2.6149      1.00000
    114       2.6632      1.00000
    115       2.6909      1.00000
    116       2.7051      1.00000
    117       2.7521      1.00000
    118       2.7648      1.00000
    119       2.7742      1.00000
    120       2.7869      1.00000
    121       2.7962      1.00000
    122       2.8258      1.00000
    123       2.8435      1.00000
    124       2.8682      1.00000
    125       2.8827      1.00000
    126       2.9009      1.00000
    127       2.9111      1.00000
    128       2.9242      1.00000
    129       2.9410      1.00000
    130       2.9649      1.00000
    131       2.9773      1.00000
    132       3.0005      1.00000
    133       3.0249      1.00000
    134       3.0496      1.00000
    135       3.0546      1.00000
    136       3.0847      1.00000
    137       3.1037      1.00000
    138       3.1330      1.00000
    139       3.1532      1.00000
    140       3.1840      1.00000
    141       3.1999      1.00000
    142       3.2024      1.00000
    143       3.2214      1.00000
    144       3.2331      1.00000
    145       3.2599      1.00000
    146       3.2761      1.00000
    147       3.2989      1.00000
    148       3.3153      1.00000
    149       3.3261      1.00000
    150       3.3484      1.00000
    151       3.3766      1.00000
    152       3.4064      1.00000
    153       3.4389      1.00000
    154       3.4857      1.00000
    155       3.5182      1.00000
    156       3.5521      1.00000
    157       3.5775      1.00000
    158       3.6440      1.00000
    159       3.7476      1.00000
    160       4.0786      0.10125
    161       4.4420      0.00000
    162       4.5081      0.00000
    163       4.5719      0.00000
    164       4.6694      0.00000
    165       4.7582      0.00000
    166       4.8519      0.00000
    167       4.9308      0.00000
    168       4.9792      0.00000
    169       5.0218      0.00000
    170       5.0849      0.00000
    171       5.1217      0.00000
    172       5.1698      0.00000
    173       5.2031      0.00000
    174       5.2763      0.00000
    175       5.3184      0.00000
    176       5.3983      0.00000
    177       5.4789      0.00000
    178       5.5654      0.00000
    179       5.6048      0.00000
    180       5.6764      0.00000
    181       5.7219      0.00000
    182       5.8081      0.00000
    183       5.8315      0.00000
    184       5.9054      0.00000
    185       5.9653      0.00000
    186       6.0073      0.00000
    187       6.0326      0.00000
    188       6.1168      0.00000
    189       6.1504      0.00000
    190       6.2231      0.00000
    191       6.2636      0.00000
    192       6.3091      0.00000
    193       6.3501      0.00000
    194       6.3864      0.00000
    195       6.4051      0.00000
    196       6.4528      0.00000
    197       6.5141      0.00000
    198       6.5453      0.00000
    199       6.6615      0.00000
    200       6.7108      0.00000
    201       6.7395      0.00000
    202       6.7623      0.00000
    203       6.7864      0.00000
    204       6.8237      0.00000
    205       6.8568      0.00000
    206       6.8638      0.00000
    207       6.9179      0.00000
    208       7.0068      0.00000
    209       9.0441      0.00000
    210       9.0584      0.00000
    211       9.2051      0.00000
    212       9.3140      0.00000
    213      10.0737      0.00000
    214      10.1593      0.00000
    215      10.2256      0.00000
    216      10.2352      0.00000
    217      10.3367      0.00000
    218      10.3640      0.00000
    219      10.3888      0.00000
    220      10.4301      0.00000
    221      10.5171      0.00000
    222      10.5591      0.00000
    223      10.6298      0.00000
    224      10.7079      0.00000
    225      10.7852      0.00000
    226      10.8422      0.00000
    227      10.8672      0.00000
    228      10.9409      0.00000
    229      11.0063      0.00000
    230      11.1269      0.00000
    231      11.2080      0.00000
    232      11.2289      0.00000
    233      11.4146      0.00000
    234      11.4857      0.00000
    235      11.5355      0.00000
    236      11.6760      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.6903      1.00000
      2     -12.5485      1.00000
      3     -12.3124      1.00000
      4     -12.0946      1.00000
      5     -12.0108      1.00000
      6     -11.9745      1.00000
      7     -11.7882      1.00000
      8     -11.6797      1.00000
      9     -11.5632      1.00000
     10     -11.3833      1.00000
     11     -11.3416      1.00000
     12     -11.2024      1.00000
     13     -11.1687      1.00000
     14     -11.1034      1.00000
     15     -11.0741      1.00000
     16     -11.0028      1.00000
     17      -8.7263      1.00000
     18      -8.6810      1.00000
     19      -8.6716      1.00000
     20      -8.6220      1.00000
     21      -8.6117      1.00000
     22      -8.5795      1.00000
     23      -8.5518      1.00000
     24      -8.4702      1.00000
     25      -8.4551      1.00000
     26      -8.4300      1.00000
     27      -8.2945      1.00000
     28      -8.1414      1.00000
     29      -8.1322      1.00000
     30      -8.1009      1.00000
     31      -7.9695      1.00000
     32      -7.9225      1.00000
     33      -3.7513      1.00000
     34      -3.7307      1.00000
     35      -3.7216      1.00000
     36      -3.7038      1.00000
     37      -3.5585      1.00000
     38      -3.5192      1.00000
     39      -3.4957      1.00000
     40      -3.4867      1.00000
     41      -3.2177      1.00000
     42      -3.1901      1.00000
     43      -3.1841      1.00000
     44      -2.9549      1.00000
     45      -2.9000      1.00000
     46      -2.8466      1.00000
     47      -2.7219      1.00000
     48      -2.6282      1.00000
     49      -2.3695      1.00000
     50      -2.3103      1.00000
     51      -2.2537      1.00000
     52      -2.1561      1.00000
     53      -2.0672      1.00000
     54      -1.9212      1.00000
     55      -1.7856      1.00000
     56      -1.6754      1.00000
     57      -1.6364      1.00000
     58      -1.6200      1.00000
     59      -1.4413      1.00000
     60      -1.4182      1.00000
     61      -1.3482      1.00000
     62      -1.3052      1.00000
     63      -1.2198      1.00000
     64      -1.1000      1.00000
     65      -0.9355      1.00000
     66      -0.9203      1.00000
     67      -0.8560      1.00000
     68      -0.7043      1.00000
     69      -0.6551      1.00000
     70      -0.6248      1.00000
     71      -0.4766      1.00000
     72      -0.4438      1.00000
     73      -0.4130      1.00000
     74      -0.3533      1.00000
     75      -0.2470      1.00000
     76      -0.1799      1.00000
     77      -0.1666      1.00000
     78      -0.1389      1.00000
     79      -0.0247      1.00000
     80       0.0425      1.00000
     81       0.0550      1.00000
     82       0.0911      1.00000
     83       0.1356      1.00000
     84       0.1564      1.00000
     85       0.1887      1.00000
     86       0.1952      1.00000
     87       0.2390      1.00000
     88       0.2532      1.00000
     89       0.2867      1.00000
     90       0.3018      1.00000
     91       0.3236      1.00000
     92       0.3890      1.00000
     93       0.3971      1.00000
     94       0.4232      1.00000
     95       0.5822      1.00000
     96       0.6112      1.00000
     97       0.6349      1.00000
     98       0.6814      1.00000
     99       0.7198      1.00000
    100       0.7965      1.00000
    101       0.9958      1.00000
    102       1.0155      1.00000
    103       1.0567      1.00000
    104       1.0735      1.00000
    105       1.1964      1.00000
    106       1.2733      1.00000
    107       1.4638      1.00000
    108       1.4921      1.00000
    109       1.5516      1.00000
    110       1.5932      1.00000
    111       1.8407      1.00000
    112       1.9310      1.00000
    113       2.6086      1.00000
    114       2.6348      1.00000
    115       2.6572      1.00000
    116       2.6704      1.00000
    117       2.6953      1.00000
    118       2.7248      1.00000
    119       2.7506      1.00000
    120       2.7633      1.00000
    121       2.7865      1.00000
    122       2.8280      1.00000
    123       2.8318      1.00000
    124       2.8612      1.00000
    125       2.8981      1.00000
    126       2.9476      1.00000
    127       2.9611      1.00000
    128       2.9806      1.00000
    129       2.9946      1.00000
    130       3.0251      1.00000
    131       3.0351      1.00000
    132       3.0445      1.00000
    133       3.0690      1.00000
    134       3.0883      1.00000
    135       3.0994      1.00000
    136       3.1168      1.00000
    137       3.1311      1.00000
    138       3.1405      1.00000
    139       3.1600      1.00000
    140       3.1925      1.00000
    141       3.2215      1.00000
    142       3.2432      1.00000
    143       3.2845      1.00000
    144       3.3085      1.00000
    145       3.3151      1.00000
    146       3.3416      1.00000
    147       3.3622      1.00000
    148       3.3827      1.00000
    149       3.4076      1.00000
    150       3.4123      1.00000
    151       3.4572      1.00000
    152       3.4672      1.00000
    153       3.4778      1.00000
    154       3.5158      1.00000
    155       3.5379      1.00000
    156       3.5936      1.00000
    157       3.6110      1.00000
    158       3.7025      1.00000
    159       3.8291      1.00000
    160       4.1693      0.00006
    161       4.3057      0.00000
    162       4.4070      0.00000
    163       4.4768      0.00000
    164       4.7925      0.00000
    165       4.8340      0.00000
    166       4.9142      0.00000
    167       5.0665      0.00000
    168       5.0982      0.00000
    169       5.1246      0.00000
    170       5.1605      0.00000
    171       5.1997      0.00000
    172       5.2305      0.00000
    173       5.2559      0.00000
    174       5.2735      0.00000
    175       5.3002      0.00000
    176       5.3535      0.00000
    177       5.3801      0.00000
    178       5.4172      0.00000
    179       5.4384      0.00000
    180       5.4719      0.00000
    181       5.5011      0.00000
    182       5.5714      0.00000
    183       5.6775      0.00000
    184       5.6902      0.00000
    185       5.7429      0.00000
    186       5.8891      0.00000
    187       5.9100      0.00000
    188       6.0044      0.00000
    189       6.0879      0.00000
    190       6.1656      0.00000
    191       6.2127      0.00000
    192       6.2380      0.00000
    193       6.3420      0.00000
    194       6.3616      0.00000
    195       6.3974      0.00000
    196       6.4371      0.00000
    197       6.4845      0.00000
    198       6.5088      0.00000
    199       6.5319      0.00000
    200       6.5552      0.00000
    201       6.6264      0.00000
    202       6.6557      0.00000
    203       6.6777      0.00000
    204       6.7196      0.00000
    205       6.7973      0.00000
    206       6.8219      0.00000
    207       6.8746      0.00000
    208       6.9441      0.00000
    209       8.9074      0.00000
    210       8.9221      0.00000
    211       8.9807      0.00000
    212       9.0921      0.00000
    213       9.9671      0.00000
    214      10.0431      0.00000
    215      10.1054      0.00000
    216      10.1191      0.00000
    217      10.1712      0.00000
    218      10.2301      0.00000
    219      10.2329      0.00000
    220      10.3892      0.00000
    221      10.3918      0.00000
    222      10.4558      0.00000
    223      10.5258      0.00000
    224      10.6404      0.00000
    225      10.7261      0.00000
    226      10.7585      0.00000
    227      10.9086      0.00000
    228      10.9059      0.00000
    229      10.9820      0.00000
    230      10.9988      0.00000
    231      11.1359      0.00000
    232      11.1977      0.00000
    233      11.2457      0.00000
    234      11.2830      0.00000
    235      11.4051      0.00000
    236      11.8101      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5611      1.00000
      2     -12.4243      1.00000
      3     -12.1996      1.00000
      4     -11.9922      1.00000
      5     -11.9173      1.00000
      6     -11.8818      1.00000
      7     -11.7201      1.00000
      8     -11.6155      1.00000
      9     -11.5376      1.00000
     10     -11.3836      1.00000
     11     -11.3578      1.00000
     12     -11.2920      1.00000
     13     -11.2209      1.00000
     14     -11.1513      1.00000
     15     -11.1470      1.00000
     16     -11.0843      1.00000
     17      -8.8374      1.00000
     18      -8.8055      1.00000
     19      -8.7809      1.00000
     20      -8.7455      1.00000
     21      -8.6907      1.00000
     22      -8.6645      1.00000
     23      -8.6375      1.00000
     24      -8.5978      1.00000
     25      -8.5084      1.00000
     26      -8.4997      1.00000
     27      -8.4547      1.00000
     28      -8.2908      1.00000
     29      -8.2216      1.00000
     30      -8.1730      1.00000
     31      -8.0830      1.00000
     32      -8.0449      1.00000
     33      -3.6556      1.00000
     34      -3.6437      1.00000
     35      -3.5775      1.00000
     36      -3.5318      1.00000
     37      -3.4692      1.00000
     38      -3.4270      1.00000
     39      -3.3040      1.00000
     40      -3.2488      1.00000
     41      -3.0779      1.00000
     42      -3.0330      1.00000
     43      -2.9917      1.00000
     44      -2.9364      1.00000
     45      -2.8231      1.00000
     46      -2.7718      1.00000
     47      -2.6807      1.00000
     48      -2.6377      1.00000
     49      -2.5902      1.00000
     50      -2.4689      1.00000
     51      -2.4574      1.00000
     52      -2.2981      1.00000
     53      -2.2009      1.00000
     54      -2.0549      1.00000
     55      -1.8037      1.00000
     56      -1.7580      1.00000
     57      -1.5757      1.00000
     58      -1.4612      1.00000
     59      -1.3885      1.00000
     60      -1.3467      1.00000
     61      -1.2269      1.00000
     62      -1.1560      1.00000
     63      -1.0655      1.00000
     64      -1.0254      1.00000
     65      -0.9588      1.00000
     66      -0.8687      1.00000
     67      -0.7572      1.00000
     68      -0.7282      1.00000
     69      -0.6897      1.00000
     70      -0.6398      1.00000
     71      -0.5540      1.00000
     72      -0.5287      1.00000
     73      -0.5146      1.00000
     74      -0.4615      1.00000
     75      -0.3811      1.00000
     76      -0.3584      1.00000
     77      -0.3022      1.00000
     78      -0.2195      1.00000
     79      -0.1089      1.00000
     80      -0.0628      1.00000
     81      -0.0059      1.00000
     82       0.0967      1.00000
     83       0.1934      1.00000
     84       0.2754      1.00000
     85       0.2925      1.00000
     86       0.3444      1.00000
     87       0.3835      1.00000
     88       0.4127      1.00000
     89       0.4554      1.00000
     90       0.5195      1.00000
     91       0.5857      1.00000
     92       0.6222      1.00000
     93       0.6657      1.00000
     94       0.7035      1.00000
     95       0.7442      1.00000
     96       0.7859      1.00000
     97       0.8433      1.00000
     98       0.9107      1.00000
     99       0.9467      1.00000
    100       0.9776      1.00000
    101       1.0377      1.00000
    102       1.0420      1.00000
    103       1.1092      1.00000
    104       1.1257      1.00000
    105       1.1989      1.00000
    106       1.3745      1.00000
    107       1.4851      1.00000
    108       1.5468      1.00000
    109       1.6146      1.00000
    110       1.6942      1.00000
    111       1.8242      1.00000
    112       1.8855      1.00000
    113       2.5365      1.00000
    114       2.6043      1.00000
    115       2.6189      1.00000
    116       2.6405      1.00000
    117       2.6546      1.00000
    118       2.6882      1.00000
    119       2.7161      1.00000
    120       2.7402      1.00000
    121       2.7551      1.00000
    122       2.7728      1.00000
    123       2.7913      1.00000
    124       2.8260      1.00000
    125       2.8454      1.00000
    126       2.8744      1.00000
    127       2.8844      1.00000
    128       2.8946      1.00000
    129       2.9147      1.00000
    130       2.9381      1.00000
    131       2.9644      1.00000
    132       2.9801      1.00000
    133       3.0103      1.00000
    134       3.0263      1.00000
    135       3.0491      1.00000
    136       3.0609      1.00000
    137       3.0815      1.00000
    138       3.1187      1.00000
    139       3.1375      1.00000
    140       3.1561      1.00000
    141       3.1755      1.00000
    142       3.2027      1.00000
    143       3.2350      1.00000
    144       3.2506      1.00000
    145       3.2630      1.00000
    146       3.3049      1.00000
    147       3.3125      1.00000
    148       3.3401      1.00000
    149       3.3628      1.00000
    150       3.3876      1.00000
    151       3.4149      1.00000
    152       3.4359      1.00000
    153       3.4496      1.00000
    154       3.4733      1.00000
    155       3.5037      1.00000
    156       3.5529      1.00000
    157       3.5759      1.00000
    158       3.7104      1.00000
    159       3.7695      1.00000
    160       4.1022      0.02605
    161       4.2152      0.00000
    162       4.3580      0.00000
    163       4.5226      0.00000
    164       4.8161      0.00000
    165       4.8464      0.00000
    166       4.9150      0.00000
    167       5.0135      0.00000
    168       5.0583      0.00000
    169       5.1577      0.00000
    170       5.1854      0.00000
    171       5.1967      0.00000
    172       5.2373      0.00000
    173       5.2649      0.00000
    174       5.3074      0.00000
    175       5.3145      0.00000
    176       5.3728      0.00000
    177       5.4368      0.00000
    178       5.4832      0.00000
    179       5.5001      0.00000
    180       5.5471      0.00000
    181       5.6059      0.00000
    182       5.6585      0.00000
    183       5.6842      0.00000
    184       5.7419      0.00000
    185       5.7952      0.00000
    186       5.8369      0.00000
    187       5.8772      0.00000
    188       5.9281      0.00000
    189       5.9974      0.00000
    190       6.0444      0.00000
    191       6.0764      0.00000
    192       6.1168      0.00000
    193       6.2134      0.00000
    194       6.2633      0.00000
    195       6.3220      0.00000
    196       6.3634      0.00000
    197       6.4269      0.00000
    198       6.4592      0.00000
    199       6.4803      0.00000
    200       6.5239      0.00000
    201       6.5933      0.00000
    202       6.6524      0.00000
    203       6.6727      0.00000
    204       6.7729      0.00000
    205       6.7893      0.00000
    206       6.8655      0.00000
    207       6.8995      0.00000
    208       7.0432      0.00000
    209       8.9589      0.00000
    210       8.9689      0.00000
    211       9.0199      0.00000
    212       9.1270      0.00000
    213       9.9443      0.00000
    214       9.9935      0.00000
    215      10.0491      0.00000
    216      10.1593      0.00000
    217      10.2235      0.00000
    218      10.2808      0.00000
    219      10.3104      0.00000
    220      10.3966      0.00000
    221      10.4837      0.00000
    222      10.4943      0.00000
    223      10.5341      0.00000
    224      10.5932      0.00000
    225      10.6272      0.00000
    226      10.7160      0.00000
    227      10.7390      0.00000
    228      10.8074      0.00000
    229      10.9448      0.00000
    230      10.9739      0.00000
    231      10.9958      0.00000
    232      11.1594      0.00000
    233      11.2097      0.00000
    234      11.3112      0.00000
    235      11.3543      0.00000
    236      11.7968      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2052      1.00000
      2     -12.0873      1.00000
      3     -11.9073      1.00000
      4     -11.7741      1.00000
      5     -11.7168      1.00000
      6     -11.7005      1.00000
      7     -11.6616      1.00000
      8     -11.6497      1.00000
      9     -11.5741      1.00000
     10     -11.5633      1.00000
     11     -11.5174      1.00000
     12     -11.4079      1.00000
     13     -11.2937      1.00000
     14     -11.2578      1.00000
     15     -11.2403      1.00000
     16     -11.2031      1.00000
     17      -8.9983      1.00000
     18      -8.9769      1.00000
     19      -8.9371      1.00000
     20      -8.9249      1.00000
     21      -8.8459      1.00000
     22      -8.8187      1.00000
     23      -8.7862      1.00000
     24      -8.7650      1.00000
     25      -8.6818      1.00000
     26      -8.6522      1.00000
     27      -8.5731      1.00000
     28      -8.5198      1.00000
     29      -8.3387      1.00000
     30      -8.2898      1.00000
     31      -8.2480      1.00000
     32      -8.2048      1.00000
     33      -3.7017      1.00000
     34      -3.5807      1.00000
     35      -3.5553      1.00000
     36      -3.3949      1.00000
     37      -3.3134      1.00000
     38      -3.2594      1.00000
     39      -3.2025      1.00000
     40      -3.1539      1.00000
     41      -3.0578      1.00000
     42      -3.0040      1.00000
     43      -2.9776      1.00000
     44      -2.9022      1.00000
     45      -2.7332      1.00000
     46      -2.6542      1.00000
     47      -2.6168      1.00000
     48      -2.5519      1.00000
     49      -2.2878      1.00000
     50      -2.2356      1.00000
     51      -2.1007      1.00000
     52      -1.9575      1.00000
     53      -1.9177      1.00000
     54      -1.7956      1.00000
     55      -1.7572      1.00000
     56      -1.7393      1.00000
     57      -1.6790      1.00000
     58      -1.5907      1.00000
     59      -1.5843      1.00000
     60      -1.5305      1.00000
     61      -1.4182      1.00000
     62      -1.2393      1.00000
     63      -1.1451      1.00000
     64      -1.0327      1.00000
     65      -0.9055      1.00000
     66      -0.8543      1.00000
     67      -0.8252      1.00000
     68      -0.8074      1.00000
     69      -0.7003      1.00000
     70      -0.6742      1.00000
     71      -0.6434      1.00000
     72      -0.6145      1.00000
     73      -0.5298      1.00000
     74      -0.4778      1.00000
     75      -0.4625      1.00000
     76      -0.4108      1.00000
     77      -0.3583      1.00000
     78      -0.3031      1.00000
     79      -0.2457      1.00000
     80      -0.1014      1.00000
     81       0.1469      1.00000
     82       0.2627      1.00000
     83       0.3427      1.00000
     84       0.3682      1.00000
     85       0.4254      1.00000
     86       0.5599      1.00000
     87       0.6198      1.00000
     88       0.6588      1.00000
     89       0.7541      1.00000
     90       0.7812      1.00000
     91       0.8300      1.00000
     92       0.8883      1.00000
     93       0.9093      1.00000
     94       0.9436      1.00000
     95       0.9973      1.00000
     96       1.0913      1.00000
     97       1.1352      1.00000
     98       1.1750      1.00000
     99       1.2120      1.00000
    100       1.2492      1.00000
    101       1.2705      1.00000
    102       1.2912      1.00000
    103       1.3455      1.00000
    104       1.4079      1.00000
    105       1.4444      1.00000
    106       1.5565      1.00000
    107       1.6287      1.00000
    108       1.6715      1.00000
    109       1.7079      1.00000
    110       1.7205      1.00000
    111       1.7737      1.00000
    112       1.8049      1.00000
    113       2.4835      1.00000
    114       2.4929      1.00000
    115       2.5223      1.00000
    116       2.5344      1.00000
    117       2.5825      1.00000
    118       2.5914      1.00000
    119       2.6210      1.00000
    120       2.6358      1.00000
    121       2.6563      1.00000
    122       2.6780      1.00000
    123       2.6996      1.00000
    124       2.7042      1.00000
    125       2.7237      1.00000
    126       2.7367      1.00000
    127       2.7598      1.00000
    128       2.7659      1.00000
    129       2.7865      1.00000
    130       2.8242      1.00000
    131       2.8412      1.00000
    132       2.8591      1.00000
    133       2.8721      1.00000
    134       2.9223      1.00000
    135       2.9431      1.00000
    136       2.9876      1.00000
    137       3.0025      1.00000
    138       3.0518      1.00000
    139       3.0803      1.00000
    140       3.0911      1.00000
    141       3.1342      1.00000
    142       3.1457      1.00000
    143       3.1705      1.00000
    144       3.1855      1.00000
    145       3.2076      1.00000
    146       3.2300      1.00000
    147       3.2563      1.00000
    148       3.2666      1.00000
    149       3.2831      1.00000
    150       3.3020      1.00000
    151       3.3295      1.00000
    152       3.3403      1.00000
    153       3.3578      1.00000
    154       3.4266      1.00000
    155       3.4417      1.00000
    156       3.4719      1.00000
    157       3.5004      1.00000
    158       3.5689      1.00000
    159       3.6639      1.00000
    160       3.9421      0.99513
    161       4.2347      0.00000
    162       4.4461      0.00000
    163       4.5243      0.00000
    164       4.8720      0.00000
    165       4.8935      0.00000
    166       4.9412      0.00000
    167       4.9901      0.00000
    168       5.0444      0.00000
    169       5.0691      0.00000
    170       5.0845      0.00000
    171       5.1541      0.00000
    172       5.1867      0.00000
    173       5.2220      0.00000
    174       5.2494      0.00000
    175       5.2912      0.00000
    176       5.3159      0.00000
    177       5.3790      0.00000
    178       5.4182      0.00000
    179       5.4438      0.00000
    180       5.4726      0.00000
    181       5.5600      0.00000
    182       5.6220      0.00000
    183       5.6626      0.00000
    184       5.7082      0.00000
    185       5.7368      0.00000
    186       5.7765      0.00000
    187       5.7954      0.00000
    188       5.8577      0.00000
    189       5.8953      0.00000
    190       5.9147      0.00000
    191       5.9398      0.00000
    192       5.9998      0.00000
    193       6.2967      0.00000
    194       6.4120      0.00000
    195       6.4247      0.00000
    196       6.4434      0.00000
    197       6.4795      0.00000
    198       6.5285      0.00000
    199       6.5778      0.00000
    200       6.5971      0.00000
    201       6.6314      0.00000
    202       6.6631      0.00000
    203       6.6912      0.00000
    204       6.7196      0.00000
    205       6.7440      0.00000
    206       6.7737      0.00000
    207       6.8146      0.00000
    208       6.8907      0.00000
    209       9.0026      0.00000
    210       9.0030      0.00000
    211       9.0910      0.00000
    212       9.1963      0.00000
    213      10.0596      0.00000
    214      10.0906      0.00000
    215      10.1841      0.00000
    216      10.2018      0.00000
    217      10.2363      0.00000
    218      10.2687      0.00000
    219      10.3119      0.00000
    220      10.4751      0.00000
    221      10.5308      0.00000
    222      10.5415      0.00000
    223      10.6876      0.00000
    224      10.7417      0.00000
    225      10.8161      0.00000
    226      10.8707      0.00000
    227      10.9268      0.00000
    228      11.0509      0.00000
    229      11.1059      0.00000
    230      11.1476      0.00000
    231      11.2296      0.00000
    232      11.2523      0.00000
    233      11.3684      0.00000
    234      11.4102      0.00000
    235      11.4582      0.00000
    236      11.9001      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2053      1.00000
      2     -12.0884      1.00000
      3     -11.9090      1.00000
      4     -11.7750      1.00000
      5     -11.7146      1.00000
      6     -11.7023      1.00000
      7     -11.6618      1.00000
      8     -11.6439      1.00000
      9     -11.5742      1.00000
     10     -11.5597      1.00000
     11     -11.5187      1.00000
     12     -11.4089      1.00000
     13     -11.2934      1.00000
     14     -11.2578      1.00000
     15     -11.2412      1.00000
     16     -11.2056      1.00000
     17      -8.9976      1.00000
     18      -8.9805      1.00000
     19      -8.9432      1.00000
     20      -8.9144      1.00000
     21      -8.8655      1.00000
     22      -8.8088      1.00000
     23      -8.7800      1.00000
     24      -8.7604      1.00000
     25      -8.7029      1.00000
     26      -8.6371      1.00000
     27      -8.5624      1.00000
     28      -8.5295      1.00000
     29      -8.3404      1.00000
     30      -8.2973      1.00000
     31      -8.2464      1.00000
     32      -8.1939      1.00000
     33      -3.6998      1.00000
     34      -3.5840      1.00000
     35      -3.5515      1.00000
     36      -3.3973      1.00000
     37      -3.3119      1.00000
     38      -3.2614      1.00000
     39      -3.2028      1.00000
     40      -3.1562      1.00000
     41      -3.0568      1.00000
     42      -3.0064      1.00000
     43      -2.9725      1.00000
     44      -2.9041      1.00000
     45      -2.7325      1.00000
     46      -2.6516      1.00000
     47      -2.6152      1.00000
     48      -2.5586      1.00000
     49      -2.2870      1.00000
     50      -2.2400      1.00000
     51      -2.0955      1.00000
     52      -1.9598      1.00000
     53      -1.9222      1.00000
     54      -1.7956      1.00000
     55      -1.7610      1.00000
     56      -1.7378      1.00000
     57      -1.6797      1.00000
     58      -1.5931      1.00000
     59      -1.5781      1.00000
     60      -1.5205      1.00000
     61      -1.4205      1.00000
     62      -1.2449      1.00000
     63      -1.1385      1.00000
     64      -1.0384      1.00000
     65      -0.9075      1.00000
     66      -0.8516      1.00000
     67      -0.8276      1.00000
     68      -0.8009      1.00000
     69      -0.6971      1.00000
     70      -0.6788      1.00000
     71      -0.6463      1.00000
     72      -0.6213      1.00000
     73      -0.5313      1.00000
     74      -0.4792      1.00000
     75      -0.4601      1.00000
     76      -0.4082      1.00000
     77      -0.3572      1.00000
     78      -0.2956      1.00000
     79      -0.2413      1.00000
     80      -0.0884      1.00000
     81       0.1353      1.00000
     82       0.2642      1.00000
     83       0.3450      1.00000
     84       0.3613      1.00000
     85       0.4275      1.00000
     86       0.5409      1.00000
     87       0.6225      1.00000
     88       0.6708      1.00000
     89       0.7549      1.00000
     90       0.7833      1.00000
     91       0.8313      1.00000
     92       0.8717      1.00000
     93       0.9200      1.00000
     94       0.9409      1.00000
     95       1.0086      1.00000
     96       1.0968      1.00000
     97       1.1260      1.00000
     98       1.1639      1.00000
     99       1.2225      1.00000
    100       1.2497      1.00000
    101       1.2618      1.00000
    102       1.2835      1.00000
    103       1.3504      1.00000
    104       1.4026      1.00000
    105       1.4462      1.00000
    106       1.5552      1.00000
    107       1.6270      1.00000
    108       1.6725      1.00000
    109       1.7071      1.00000
    110       1.7290      1.00000
    111       1.7827      1.00000
    112       1.8143      1.00000
    113       2.4884      1.00000
    114       2.4991      1.00000
    115       2.5319      1.00000
    116       2.5435      1.00000
    117       2.5814      1.00000
    118       2.6012      1.00000
    119       2.6235      1.00000
    120       2.6313      1.00000
    121       2.6570      1.00000
    122       2.6737      1.00000
    123       2.6843      1.00000
    124       2.6959      1.00000
    125       2.7204      1.00000
    126       2.7371      1.00000
    127       2.7496      1.00000
    128       2.7655      1.00000
    129       2.7814      1.00000
    130       2.8124      1.00000
    131       2.8346      1.00000
    132       2.8545      1.00000
    133       2.8806      1.00000
    134       2.9212      1.00000
    135       2.9485      1.00000
    136       2.9764      1.00000
    137       3.0153      1.00000
    138       3.0541      1.00000
    139       3.0831      1.00000
    140       3.0936      1.00000
    141       3.1267      1.00000
    142       3.1539      1.00000
    143       3.1688      1.00000
    144       3.1893      1.00000
    145       3.2000      1.00000
    146       3.2195      1.00000
    147       3.2433      1.00000
    148       3.2672      1.00000
    149       3.2728      1.00000
    150       3.3027      1.00000
    151       3.3163      1.00000
    152       3.3380      1.00000
    153       3.3786      1.00000
    154       3.4053      1.00000
    155       3.4145      1.00000
    156       3.4673      1.00000
    157       3.4890      1.00000
    158       3.6181      1.00000
    159       3.6286      1.00000
    160       4.0334      0.50114
    161       4.2871      0.00000
    162       4.4659      0.00000
    163       4.5122      0.00000
    164       4.8087      0.00000
    165       4.8830      0.00000
    166       4.9222      0.00000
    167       5.0075      0.00000
    168       5.0424      0.00000
    169       5.0625      0.00000
    170       5.0730      0.00000
    171       5.1561      0.00000
    172       5.1707      0.00000
    173       5.2240      0.00000
    174       5.2343      0.00000
    175       5.2969      0.00000
    176       5.3230      0.00000
    177       5.3655      0.00000
    178       5.4108      0.00000
    179       5.4619      0.00000
    180       5.4795      0.00000
    181       5.5754      0.00000
    182       5.6133      0.00000
    183       5.6815      0.00000
    184       5.7198      0.00000
    185       5.7335      0.00000
    186       5.7796      0.00000
    187       5.8134      0.00000
    188       5.8471      0.00000
    189       5.8779      0.00000
    190       5.9283      0.00000
    191       5.9551      0.00000
    192       5.9986      0.00000
    193       6.2989      0.00000
    194       6.4037      0.00000
    195       6.4239      0.00000
    196       6.4419      0.00000
    197       6.4894      0.00000
    198       6.5349      0.00000
    199       6.5771      0.00000
    200       6.6066      0.00000
    201       6.6387      0.00000
    202       6.6608      0.00000
    203       6.6940      0.00000
    204       6.7229      0.00000
    205       6.7428      0.00000
    206       6.7787      0.00000
    207       6.8009      0.00000
    208       6.8497      0.00000
    209       9.0146      0.00000
    210       9.0196      0.00000
    211       9.0719      0.00000
    212       9.1796      0.00000
    213      10.0613      0.00000
    214      10.0927      0.00000
    215      10.1857      0.00000
    216      10.2024      0.00000
    217      10.2345      0.00000
    218      10.2674      0.00000
    219      10.3167      0.00000
    220      10.4793      0.00000
    221      10.5264      0.00000
    222      10.5411      0.00000
    223      10.6861      0.00000
    224      10.7384      0.00000
    225      10.8185      0.00000
    226      10.8681      0.00000
    227      10.9190      0.00000
    228      11.0492      0.00000
    229      11.1019      0.00000
    230      11.1402      0.00000
    231      11.2468      0.00000
    232      11.2673      0.00000
    233      11.3549      0.00000
    234      11.4053      0.00000
    235      11.4567      0.00000
    236      11.8950      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5612      1.00000
      2     -12.4248      1.00000
      3     -12.2002      1.00000
      4     -11.9921      1.00000
      5     -11.9176      1.00000
      6     -11.8811      1.00000
      7     -11.7187      1.00000
      8     -11.6158      1.00000
      9     -11.5365      1.00000
     10     -11.3831      1.00000
     11     -11.3575      1.00000
     12     -11.2916      1.00000
     13     -11.2211      1.00000
     14     -11.1512      1.00000
     15     -11.1453      1.00000
     16     -11.0880      1.00000
     17      -8.8342      1.00000
     18      -8.8058      1.00000
     19      -8.7807      1.00000
     20      -8.7575      1.00000
     21      -8.6977      1.00000
     22      -8.6738      1.00000
     23      -8.6286      1.00000
     24      -8.6007      1.00000
     25      -8.5071      1.00000
     26      -8.4812      1.00000
     27      -8.4559      1.00000
     28      -8.2938      1.00000
     29      -8.2231      1.00000
     30      -8.1821      1.00000
     31      -8.0815      1.00000
     32      -8.0310      1.00000
     33      -3.6537      1.00000
     34      -3.6406      1.00000
     35      -3.5781      1.00000
     36      -3.5344      1.00000
     37      -3.4676      1.00000
     38      -3.4221      1.00000
     39      -3.3081      1.00000
     40      -3.2481      1.00000
     41      -3.0772      1.00000
     42      -3.0406      1.00000
     43      -2.9932      1.00000
     44      -2.9419      1.00000
     45      -2.8259      1.00000
     46      -2.7708      1.00000
     47      -2.6817      1.00000
     48      -2.6326      1.00000
     49      -2.5900      1.00000
     50      -2.4678      1.00000
     51      -2.4571      1.00000
     52      -2.3010      1.00000
     53      -2.1987      1.00000
     54      -2.0571      1.00000
     55      -1.7974      1.00000
     56      -1.7603      1.00000
     57      -1.5750      1.00000
     58      -1.4603      1.00000
     59      -1.3969      1.00000
     60      -1.3560      1.00000
     61      -1.2286      1.00000
     62      -1.1567      1.00000
     63      -1.0625      1.00000
     64      -1.0184      1.00000
     65      -0.9607      1.00000
     66      -0.8602      1.00000
     67      -0.7519      1.00000
     68      -0.7303      1.00000
     69      -0.6865      1.00000
     70      -0.6277      1.00000
     71      -0.5495      1.00000
     72      -0.5247      1.00000
     73      -0.5162      1.00000
     74      -0.4639      1.00000
     75      -0.3838      1.00000
     76      -0.3628      1.00000
     77      -0.3081      1.00000
     78      -0.2105      1.00000
     79      -0.1113      1.00000
     80      -0.0560      1.00000
     81       0.0080      1.00000
     82       0.0952      1.00000
     83       0.1895      1.00000
     84       0.2815      1.00000
     85       0.2924      1.00000
     86       0.3375      1.00000
     87       0.3617      1.00000
     88       0.4047      1.00000
     89       0.4491      1.00000
     90       0.5196      1.00000
     91       0.5800      1.00000
     92       0.6177      1.00000
     93       0.6576      1.00000
     94       0.7033      1.00000
     95       0.7497      1.00000
     96       0.7682      1.00000
     97       0.8397      1.00000
     98       0.9120      1.00000
     99       0.9449      1.00000
    100       0.9729      1.00000
    101       1.0264      1.00000
    102       1.0432      1.00000
    103       1.1177      1.00000
    104       1.1446      1.00000
    105       1.2238      1.00000
    106       1.3910      1.00000
    107       1.4887      1.00000
    108       1.5455      1.00000
    109       1.6134      1.00000
    110       1.6857      1.00000
    111       1.8352      1.00000
    112       1.9117      1.00000
    113       2.5476      1.00000
    114       2.5990      1.00000
    115       2.6290      1.00000
    116       2.6384      1.00000
    117       2.6627      1.00000
    118       2.6893      1.00000
    119       2.7109      1.00000
    120       2.7249      1.00000
    121       2.7462      1.00000
    122       2.7743      1.00000
    123       2.7956      1.00000
    124       2.8251      1.00000
    125       2.8501      1.00000
    126       2.8704      1.00000
    127       2.8890      1.00000
    128       2.8963      1.00000
    129       2.9223      1.00000
    130       2.9294      1.00000
    131       2.9652      1.00000
    132       2.9826      1.00000
    133       3.0182      1.00000
    134       3.0280      1.00000
    135       3.0450      1.00000
    136       3.0535      1.00000
    137       3.0811      1.00000
    138       3.1105      1.00000
    139       3.1250      1.00000
    140       3.1423      1.00000
    141       3.1668      1.00000
    142       3.1930      1.00000
    143       3.2236      1.00000
    144       3.2386      1.00000
    145       3.2478      1.00000
    146       3.2811      1.00000
    147       3.3034      1.00000
    148       3.3404      1.00000
    149       3.3528      1.00000
    150       3.3758      1.00000
    151       3.4114      1.00000
    152       3.4235      1.00000
    153       3.4444      1.00000
    154       3.4669      1.00000
    155       3.5102      1.00000
    156       3.5486      1.00000
    157       3.5604      1.00000
    158       3.7377      1.00000
    159       3.7729      1.00000
    160       4.1830      0.00001
    161       4.3363      0.00000
    162       4.4165      0.00000
    163       4.4740      0.00000
    164       4.8032      0.00000
    165       4.8381      0.00000
    166       4.8695      0.00000
    167       4.9736      0.00000
    168       5.0424      0.00000
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    170       5.1911      0.00000
    171       5.2080      0.00000
    172       5.2341      0.00000
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    174       5.2843      0.00000
    175       5.3257      0.00000
    176       5.3852      0.00000
    177       5.4336      0.00000
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    180       5.5351      0.00000
    181       5.6045      0.00000
    182       5.6389      0.00000
    183       5.6849      0.00000
    184       5.7513      0.00000
    185       5.7807      0.00000
    186       5.8317      0.00000
    187       5.8969      0.00000
    188       5.9383      0.00000
    189       6.0088      0.00000
    190       6.0478      0.00000
    191       6.0755      0.00000
    192       6.1536      0.00000
    193       6.2212      0.00000
    194       6.2643      0.00000
    195       6.3291      0.00000
    196       6.3824      0.00000
    197       6.4352      0.00000
    198       6.4763      0.00000
    199       6.4931      0.00000
    200       6.5260      0.00000
    201       6.5919      0.00000
    202       6.6440      0.00000
    203       6.6694      0.00000
    204       6.7615      0.00000
    205       6.7706      0.00000
    206       6.8326      0.00000
    207       6.8732      0.00000
    208       7.0482      0.00000
    209       8.9406      0.00000
    210       8.9489      0.00000
    211       9.0371      0.00000
    212       9.1476      0.00000
    213       9.9449      0.00000
    214       9.9951      0.00000
    215      10.0491      0.00000
    216      10.1600      0.00000
    217      10.2247      0.00000
    218      10.2816      0.00000
    219      10.3152      0.00000
    220      10.3933      0.00000
    221      10.4828      0.00000
    222      10.4930      0.00000
    223      10.5305      0.00000
    224      10.5939      0.00000
    225      10.6203      0.00000
    226      10.7140      0.00000
    227      10.7409      0.00000
    228      10.7988      0.00000
    229      10.9468      0.00000
    230      10.9764      0.00000
    231      10.9833      0.00000
    232      11.1719      0.00000
    233      11.2078      0.00000
    234      11.3163      0.00000
    235      11.3574      0.00000
    236      11.7723      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -5.934  -0.045  -0.006  -0.025  -0.068  -0.546   0.013   0.002
 -0.045  -5.889  -0.059   0.054  -0.003   0.013  -0.556   0.017
 -0.006  -0.059  -5.976   0.023   0.009   0.002   0.017  -0.532
 -0.025   0.054   0.023  -5.910  -0.028   0.007  -0.016  -0.007
 -0.068  -0.003   0.009  -0.028  -5.971   0.020   0.001  -0.002
 -0.546   0.013   0.002   0.007   0.020   0.892  -0.004  -0.001
  0.013  -0.556   0.017  -0.016   0.001  -0.004   0.894  -0.005
  0.002   0.017  -0.532  -0.007  -0.002  -0.001  -0.005   0.887
  0.007  -0.016  -0.007  -0.552   0.008  -0.002   0.005   0.003
  0.020   0.001  -0.002   0.008  -0.534  -0.006  -0.001   0.001
 -0.009   0.008  -0.002   0.006   0.001   0.003  -0.002  -0.000
  0.001  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000
  0.001  -0.003   0.002  -0.000   0.005  -0.002   0.001  -0.000
 -0.000  -0.004  -0.003   0.000   0.000   0.000   0.000   0.001
 -0.002  -0.000  -0.003  -0.003   0.004  -0.000   0.000   0.002
  0.006   0.003  -0.002   0.000  -0.006  -0.001  -0.001   0.001
  0.000   0.005   0.003   0.006  -0.000  -0.000  -0.001  -0.001
  0.003   0.000  -0.002   0.003   0.004  -0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -5.930  -0.055  -0.025  -0.052  -0.053  -0.546   0.016   0.008
 -0.055  -5.982  -0.046   0.048  -0.042   0.016  -0.529   0.013
 -0.025  -0.046  -6.011   0.053   0.018   0.008   0.013  -0.521
 -0.052   0.048   0.053  -5.952  -0.069   0.015  -0.014  -0.015
 -0.053  -0.042   0.018  -0.069  -6.020   0.016   0.012  -0.004
 -0.546   0.016   0.008   0.015   0.016   0.891  -0.005  -0.002
  0.016  -0.529   0.013  -0.014   0.012  -0.005   0.886  -0.004
  0.008   0.013  -0.521  -0.015  -0.004  -0.002  -0.004   0.884
  0.015  -0.014  -0.015  -0.539   0.019  -0.004   0.004   0.005
  0.016   0.012  -0.004   0.019  -0.520  -0.005  -0.004   0.001
 -0.012   0.004   0.004   0.012  -0.001   0.003  -0.001  -0.001
  0.001  -0.001  -0.000  -0.002  -0.000  -0.000   0.000   0.000
 -0.000  -0.001   0.002   0.001   0.006  -0.001   0.000  -0.000
  0.001  -0.005  -0.003  -0.001   0.001  -0.000   0.001   0.000
 -0.003   0.001  -0.003   0.000   0.004   0.000  -0.000   0.002
  0.006   0.002  -0.002  -0.000  -0.006  -0.001  -0.001   0.001
 -0.000   0.005   0.003   0.007  -0.000   0.000  -0.001  -0.001
  0.004  -0.000  -0.002   0.002   0.003  -0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.575  -0.092   0.064  -0.099  -0.296   0.127   0.047   0.001   0.039   0.128  -0.039   0.030   0.016   0.006   0.053  -0.014
 -0.092   1.527  -0.182   0.104  -0.182   0.054   0.198   0.138  -0.094   0.102  -0.027   0.007   0.001   0.009   0.017  -0.003
  0.064  -0.182   1.307   0.251   0.055   0.005   0.142   0.332  -0.143   0.041   0.061  -0.028  -0.018  -0.006  -0.070   0.004
 -0.099   0.104   0.251   1.604  -0.099   0.032  -0.098  -0.142   0.127   0.017  -0.037   0.029   0.011  -0.000   0.033  -0.001
 -0.296  -0.182   0.055  -0.099   1.277   0.131   0.105   0.051   0.020   0.274  -0.076   0.048   0.035   0.014   0.102   0.005
  0.127   0.054   0.005   0.032   0.131   0.147   0.029   0.011   0.022   0.096  -0.098   0.049   0.026   0.014   0.049  -0.003
  0.047   0.198   0.142  -0.098   0.105   0.029   0.177   0.106  -0.047   0.071   0.021  -0.010   0.007   0.005   0.012  -0.001
  0.001   0.138   0.332  -0.142   0.051   0.011   0.106   0.257  -0.105   0.037   0.050  -0.025  -0.011  -0.009  -0.039   0.002
  0.039  -0.094  -0.143   0.127   0.020   0.022  -0.047  -0.105   0.147   0.010  -0.018   0.010   0.016   0.024   0.047  -0.002
  0.128   0.102   0.041   0.017   0.274   0.096   0.071   0.037   0.010   0.219  -0.089   0.044   0.017   0.017   0.070  -0.002
 -0.039  -0.027   0.061  -0.037  -0.076  -0.098   0.021   0.050  -0.018  -0.089   1.081  -0.372   0.037   0.021   0.103  -0.005
  0.030   0.007  -0.028   0.029   0.048   0.049  -0.010  -0.025   0.010   0.044  -0.372   0.191  -0.009  -0.010  -0.037   0.002
  0.016   0.001  -0.018   0.011   0.035   0.026   0.007  -0.011   0.016   0.017   0.037  -0.009   0.227   0.000  -0.042  -0.019
  0.006   0.009  -0.006  -0.000   0.014   0.014   0.005  -0.009   0.024   0.017   0.021  -0.010   0.000   0.238  -0.016  -0.000
  0.053   0.017  -0.070   0.033   0.102   0.049   0.012  -0.039   0.047   0.070   0.103  -0.037  -0.042  -0.016   0.127   0.003
 -0.014  -0.003   0.004  -0.001   0.005  -0.003  -0.001   0.002  -0.002  -0.002  -0.005   0.002  -0.019  -0.000   0.003   0.002
 -0.000  -0.006  -0.003  -0.014  -0.000  -0.002  -0.000   0.001  -0.003  -0.002  -0.003   0.002  -0.000  -0.020   0.001   0.000
 -0.008  -0.001   0.009  -0.005  -0.015  -0.005  -0.001   0.005  -0.006  -0.009  -0.013   0.006   0.003   0.001  -0.013  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.011  -0.008  -0.004  -0.024   0.011   0.002  -0.003   0.004   0.001  -0.008   0.006   0.003  -0.005   0.004  -0.002  -0.000
 -0.008  -0.056   0.015  -0.012  -0.032   0.006   0.025  -0.005   0.004   0.014  -0.010  -0.000   0.006  -0.001   0.009   0.000
 -0.004   0.015  -0.020   0.021   0.016   0.000  -0.005   0.009  -0.003  -0.002  -0.004  -0.003  -0.003  -0.002  -0.003   0.000
 -0.024  -0.012   0.021  -0.029  -0.031   0.009   0.004  -0.007   0.013   0.011  -0.014  -0.008   0.007   0.000   0.013   0.000
  0.011  -0.032   0.016  -0.031  -0.029  -0.001   0.004  -0.002   0.003   0.012   0.005  -0.000   0.002   0.003   0.003  -0.000
  0.002   0.006   0.000   0.009  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.001   0.001   0.001  -0.001  -0.000  -0.000
 -0.003   0.025  -0.005   0.004   0.004   0.000   0.000   0.002  -0.002   0.001  -0.000   0.001  -0.001   0.001  -0.000  -0.000
  0.004  -0.005   0.009  -0.007  -0.002   0.000   0.002   0.001  -0.000   0.000   0.001  -0.000   0.001   0.001   0.000  -0.000
  0.001   0.004  -0.003   0.013   0.003  -0.000  -0.002  -0.000   0.000  -0.001  -0.001   0.001  -0.001  -0.001  -0.001  -0.000
 -0.008   0.014  -0.002   0.011   0.012   0.001   0.001   0.000  -0.001   0.002  -0.003   0.001  -0.000  -0.001   0.000   0.000
  0.006  -0.010  -0.004  -0.014   0.005  -0.001  -0.000   0.001  -0.001  -0.003   0.003  -0.004  -0.000   0.001  -0.002  -0.000
  0.003  -0.000  -0.003  -0.008  -0.000   0.001   0.001  -0.000   0.001   0.001  -0.004   0.003   0.000  -0.000   0.000  -0.000
 -0.005   0.006  -0.003   0.007   0.002   0.001  -0.001   0.001  -0.001  -0.000  -0.000   0.000   0.003  -0.002  -0.001  -0.000
  0.004  -0.001  -0.002   0.000   0.003  -0.001   0.001   0.001  -0.001  -0.001   0.001  -0.000  -0.002   0.001  -0.001   0.000
 -0.002   0.009  -0.003   0.013   0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.001  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000


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



 DIPCOR: dipole corrections for dipol
 direction  3 min pos   499,
 dipolmoment          -0.119559      0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]     -1815.067187

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.001346 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)

 
  *************** adding dipol energy to TOTEN NOW **************** 
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.385   0.497   6.507   7.390
  2        0.396   0.522   6.335   7.253
  3        0.417   0.609   6.509   7.535
  4        0.417   0.608   6.492   7.518
  5        0.417   0.611   6.449   7.477
  6        0.417   0.612   6.502   7.530
  7        0.416   0.612   6.466   7.495
  8        0.417   0.612   6.483   7.512
  9        0.417   0.613   6.490   7.520
 10        0.416   0.610   6.432   7.458
 11        0.417   0.613   6.498   7.528
 12        0.417   0.612   6.493   7.522
 13        0.418   0.609   6.521   7.548
 14        0.417   0.608   6.457   7.482
 15        0.387   0.502   6.555   7.444
 16        0.386   0.500   6.491   7.376
 17        1.356   2.295   0.000   3.651
 18        1.357   2.293   0.000   3.651
 19        1.344   2.296   0.000   3.641
 20        1.344   2.296   0.000   3.640
 21        1.351   2.268   0.000   3.618
 22        1.354   2.278   0.000   3.631
 23        1.349   2.290   0.000   3.639
 24        1.348   2.290   0.000   3.638
 25        1.348   2.291   0.000   3.639
 26        1.348   2.291   0.000   3.639
 27        1.348   2.293   0.000   3.641
 28        1.348   2.292   0.000   3.640
 29        1.348   2.293   0.000   3.641
 30        1.348   2.292   0.000   3.640
 31        1.348   2.292   0.000   3.640
 32        1.348   2.291   0.000   3.639
 33        1.348   2.291   0.000   3.639
 34        1.348   2.291   0.000   3.639
 35        1.348   2.290   0.000   3.638
 36        1.348   2.291   0.000   3.638
 37        1.348   2.290   0.000   3.638
 38        1.348   2.291   0.000   3.638
 39        1.348   2.291   0.000   3.639
 40        1.348   2.292   0.000   3.640
 41        1.349   2.289   0.000   3.638
 42        1.349   2.290   0.000   3.639
 43        1.350   2.267   0.000   3.617
 44        1.351   2.267   0.000   3.618
 45        1.343   2.293   0.000   3.636
 46        1.343   2.294   0.000   3.638
 47        1.355   2.296   0.000   3.651
 48        1.356   2.298   0.000   3.653
------------------------------------------------
tot       49.722  82.612 103.681 236.015
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   0.003  -0.099  -0.094
  2        0.017   0.021   1.425   1.463
  3       -0.000   0.001  -0.054  -0.053
  4       -0.000   0.002  -0.034  -0.033
  5        0.000   0.001   0.003   0.004
  6        0.000  -0.000   0.000   0.000
  7        0.000   0.000  -0.003  -0.003
  8       -0.000  -0.000  -0.009  -0.010
  9        0.000   0.000  -0.001  -0.001
 10        0.001   0.001   0.055   0.057
 11        0.000   0.000  -0.008  -0.008
 12        0.000   0.000  -0.008  -0.007
 13       -0.000  -0.001  -0.040  -0.041
 14       -0.000  -0.001  -0.059  -0.061
 15        0.005   0.003   0.293   0.301
 16        0.001  -0.001  -0.116  -0.116
 17       -0.001  -0.014   0.000  -0.016
 18       -0.001  -0.018   0.000  -0.019
 19       -0.002  -0.019   0.000  -0.021
 20       -0.001  -0.015   0.000  -0.016
 21       -0.001   0.001   0.000   0.000
 22        0.007  -0.003   0.000   0.004
 23       -0.000   0.001   0.000   0.001
 24       -0.001  -0.002   0.000  -0.003
 25        0.000  -0.000   0.000  -0.000
 26       -0.000   0.000   0.000   0.000
 27        0.000   0.001   0.000   0.001
 28        0.000   0.001   0.000   0.001
 29        0.000   0.001   0.000   0.001
 30        0.000  -0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000  -0.001   0.000  -0.001
 33       -0.000  -0.002   0.000  -0.002
 34       -0.000  -0.002   0.000  -0.002
 35       -0.000  -0.002   0.000  -0.002
 36       -0.000  -0.003   0.000  -0.003
 37        0.000   0.001   0.000   0.001
 38        0.000  -0.001   0.000  -0.001
 39       -0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41        0.000   0.002   0.000   0.002
 42       -0.001  -0.001   0.000  -0.001
 43       -0.000   0.006   0.000   0.006
 44        0.001  -0.014   0.000  -0.014
 45       -0.001  -0.007   0.000  -0.008
 46       -0.001  -0.006   0.000  -0.007
 47       -0.002  -0.016   0.000  -0.018
 48       -0.001  -0.010   0.000  -0.012
------------------------------------------------
tot        0.019  -0.092   1.344   1.271
 
    CHARGE:  cpu time    2.29: real time    2.29
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time   13.91: real time   13.95
    STRESS:  cpu time   41.83: real time   41.96
    FORCOR:  cpu time    0.37: real time    0.37
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.02: real time    0.02
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   728.40765   728.40765   728.40765
  Ewald  ************ 90501.61788 90569.99616     0.00000     0.00000     0.00000
  Hartree-93860.54545 95681.26784 95725.15274    -0.75548    -0.42258     1.67806
  E(xc)   -1314.18827 -1312.85082 -1312.57866    -0.14249     0.09766    -0.14543
  Local  191452.23320************************     0.29979     1.26702    -4.04823
  n-local  1832.92736  1843.83179  1844.99547    -0.88516     0.19705    -0.13836
  augment    48.47922    49.27922    48.43151     0.77527    -0.58068     0.98686
  Kinetic  3832.47273  3806.36756  3807.72345     0.75260    -0.82855     2.23967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.22605    -7.84009    -5.02492     0.04453    -0.27009     0.57256
  in kB      -8.71557   -13.07505    -8.38016     0.07426    -0.45043     0.95487
  external pressure =      -10.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      960.70
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.430155000  0.000000000     0.000000000  0.184156806  0.000000000
     0.000000000  0.000000000  5.430155000     0.000000000  0.000000000  0.184156806
    32.580930000  0.000000000  0.000000000     0.030692801  0.000000000  0.000000000

  length of vectors
     5.430155000  5.430155000 32.580930000     0.184156806  0.184156806  0.030692801


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.230E+04 0.336E+02 0.176E+02   -.230E+04 -.316E+02 -.166E+02   -.276E+01 -.149E+01 -.274E+00   0.158E+01 -.648E-01 -.277E-01
   0.230E+04 -.332E+02 0.173E+02   -.230E+04 0.316E+02 -.166E+02   -.173E+01 0.120E+01 -.190E+00   0.163E+01 0.375E-01 -.189E-02
   0.164E+04 0.119E+01 -.396E-02   -.164E+04 -.120E+01 0.133E+00   -.122E+00 -.163E+00 -.106E+00   0.138E+01 0.106E+00 -.590E-01
   0.164E+04 -.115E+01 -.109E+00   -.164E+04 0.120E+01 0.133E+00   -.188E+00 -.185E-02 0.107E+00   0.136E+01 -.868E-01 -.892E-01
   0.981E+03 0.348E-01 0.134E-01   -.982E+03 -.518E-01 -.166E-02   -.115E+00 0.558E-02 0.159E-01   0.602E+00 0.318E-01 -.313E-02
   0.981E+03 -.314E-01 -.331E-01   -.982E+03 0.518E-01 -.166E-02   0.161E-03 0.864E-02 -.176E-01   0.542E+00 -.261E-01 0.545E-01
   0.328E+03 -.634E-02 -.213E-01   -.327E+03 -.768E-03 -.985E-03   0.108E-01 -.292E-02 -.469E-02   -.545E+00 0.632E-02 0.244E-01
   0.328E+03 -.310E-02 0.318E-01   -.327E+03 0.768E-03 -.985E-03   0.296E-02 0.185E-03 0.598E-02   -.520E+00 -.328E-02 -.282E-01
   -.325E+03 0.279E-01 -.643E-02   0.327E+03 0.768E-03 -.985E-03   0.148E+00 0.274E-02 -.190E-02   -.275E+01 -.250E-01 0.983E-02
   -.325E+03 -.305E-01 0.271E-01   0.327E+03 -.768E-03 -.985E-03   0.151E+00 -.236E-02 0.109E-01   -.275E+01 0.241E-01 -.352E-01
   -.978E+03 -.627E-01 0.435E-01   0.982E+03 0.518E-01 -.166E-02   0.264E+00 0.587E-02 0.109E-01   -.407E+01 0.164E-02 -.229E-01
   -.978E+03 0.580E-01 0.210E-02   0.982E+03 -.518E-01 -.166E-02   0.265E+00 -.628E-02 0.122E-01   -.404E+01 0.651E-02 0.109E-01
   -.163E+04 -.112E+01 -.506E-01   0.164E+04 0.120E+01 0.133E+00   0.201E+00 -.797E-03 -.113E+00   -.409E+01 -.499E-01 -.154E-01
   -.163E+04 0.113E+01 0.921E-02   0.164E+04 -.120E+01 0.133E+00   0.235E+00 -.106E-01 -.121E+00   -.412E+01 0.563E-01 -.766E-01
   -.230E+04 -.336E+02 0.176E+02   0.230E+04 0.316E+02 -.166E+02   0.262E+01 0.151E+01 -.282E+00   -.100E+01 0.505E-01 0.172E-01
   -.230E+04 0.337E+02 0.177E+02   0.230E+04 -.316E+02 -.166E+02   0.284E+01 -.155E+01 -.309E+00   -.114E+01 -.880E-01 -.620E-03
   0.180E+04 -.238E+02 -.113E+02   -.180E+04 0.219E+02 0.102E+02   0.472E+01 0.963E+00 0.126E+01   0.143E+01 0.639E+00 -.668E+00
   0.180E+04 0.222E+02 -.127E+02   -.180E+04 -.219E+02 0.102E+02   0.471E+01 -.846E+00 0.117E+01   0.142E+01 0.692E+00 0.579E+00
   0.161E+04 -.755E+01 -.480E+01   -.161E+04 0.105E+02 0.651E+01   -.242E+01 -.222E+01 -.253E+01   0.118E+01 -.638E+00 0.656E+00
   0.161E+04 0.899E+01 -.348E+01   -.161E+04 -.105E+02 0.651E+01   -.232E+01 0.251E+01 -.235E+01   0.105E+01 -.742E+00 -.539E+00
   0.134E+04 -.120E+01 -.206E+01   -.134E+04 0.305E+01 0.415E+01   0.699E+00 -.205E+01 -.212E+01   0.160E+01 0.247E+00 0.668E-01
   0.134E+04 0.811E+00 -.189E+01   -.134E+04 -.305E+01 0.415E+01   0.253E+01 0.158E+01 -.166E+01   0.530E+00 0.456E+00 -.294E+00
   0.111E+04 0.275E+01 0.231E+01   -.111E+04 -.468E+01 -.439E+01   -.166E+01 0.167E+01 0.161E+01   0.141E+01 0.922E-01 0.271E+00
   0.111E+04 -.263E+01 0.256E+01   -.111E+04 0.468E+01 -.439E+01   -.160E+01 -.170E+01 0.167E+01   0.614E+00 -.226E+00 0.591E-01
   0.851E+03 0.281E+01 0.225E+01   -.854E+03 -.432E+01 -.437E+01   0.170E+01 0.173E+01 0.172E+01   0.695E+00 -.379E+00 0.212E+00
   0.851E+03 -.222E+01 0.290E+01   -.854E+03 0.432E+01 -.437E+01   0.172E+01 -.172E+01 0.172E+01   0.889E+00 -.211E+00 -.410E+00
   0.621E+03 -.290E+01 -.224E+01   -.619E+03 0.439E+01 0.437E+01   -.170E+01 -.172E+01 -.171E+01   0.196E+00 0.376E+00 -.277E+00
   0.621E+03 0.219E+01 -.279E+01   -.619E+03 -.439E+01 0.437E+01   -.172E+01 0.169E+01 -.174E+01   0.384E+00 0.349E+00 0.301E+00
   0.361E+03 -.234E+01 -.258E+01   -.363E+03 0.437E+01 0.437E+01   0.173E+01 -.170E+01 -.170E+01   -.547E+00 -.166E+00 0.540E-01
   0.361E+03 0.275E+01 -.252E+01   -.363E+03 -.437E+01 0.437E+01   0.170E+01 0.170E+01 -.169E+01   0.121E+00 -.219E+00 -.252E-02
   0.131E+03 0.255E+01 0.281E+01   -.128E+03 -.437E+01 -.437E+01   -.165E+01 0.170E+01 0.169E+01   -.955E+00 -.409E-01 -.282E+00
   0.130E+03 -.246E+01 0.222E+01   -.128E+03 0.437E+01 -.437E+01   -.170E+01 -.172E+01 0.171E+01   -.201E+00 -.362E-01 0.287E+00
   -.128E+03 0.215E+01 0.300E+01   0.128E+03 -.437E+01 -.437E+01   0.169E+01 0.172E+01 0.175E+01   -.154E+01 0.359E+00 -.537E+00
   -.128E+03 -.295E+01 0.210E+01   0.128E+03 0.437E+01 -.437E+01   0.172E+01 -.174E+01 0.172E+01   -.169E+01 0.477E+00 0.391E+00
   -.358E+03 -.216E+01 -.307E+01   0.363E+03 0.437E+01 0.437E+01   -.162E+01 -.173E+01 -.174E+01   -.265E+01 -.339E+00 0.584E+00
   -.358E+03 0.309E+01 -.223E+01   0.363E+03 -.437E+01 0.437E+01   -.162E+01 0.174E+01 -.171E+01   -.279E+01 -.599E+00 -.289E+00
   -.618E+03 -.263E+01 -.255E+01   0.619E+03 0.439E+01 0.437E+01   0.177E+01 -.172E+01 -.171E+01   -.300E+01 0.115E+00 0.329E-01
   -.618E+03 0.216E+01 -.223E+01   0.619E+03 -.439E+01 0.437E+01   0.178E+01 0.170E+01 -.170E+01   -.348E+01 0.376E+00 -.311E+00
   -.849E+03 0.260E+01 0.255E+01   0.854E+03 -.432E+01 -.437E+01   -.172E+01 0.173E+01 0.171E+01   -.327E+01 -.176E+00 -.672E-01
   -.849E+03 -.212E+01 0.232E+01   0.854E+03 0.432E+01 -.437E+01   -.175E+01 -.172E+01 0.169E+01   -.280E+01 -.324E+00 0.197E+00
   -.111E+04 0.244E+01 0.295E+01   0.111E+04 -.468E+01 -.439E+01   0.170E+01 0.159E+01 0.163E+01   -.292E+01 0.500E+00 -.356E+00
   -.111E+04 -.337E+01 0.229E+01   0.111E+04 0.468E+01 -.439E+01   0.167E+01 -.164E+01 0.157E+01   -.304E+01 0.487E+00 0.365E+00
   -.134E+04 -.492E+00 -.235E+01   0.134E+04 0.305E+01 0.415E+01   -.595E+00 -.202E+01 -.215E+01   -.312E+01 -.517E+00 0.384E+00
   -.134E+04 0.169E+01 -.189E+01   0.134E+04 -.305E+01 0.415E+01   -.685E+00 0.205E+01 -.210E+01   -.380E+01 -.729E+00 -.106E+00
   -.161E+04 -.857E+01 -.319E+01   0.161E+04 0.105E+02 0.651E+01   0.234E+01 -.236E+01 -.253E+01   -.167E+01 0.386E+00 -.652E+00
   -.161E+04 0.728E+01 -.393E+01   0.161E+04 -.105E+02 0.651E+01   0.240E+01 0.235E+01 -.249E+01   -.234E+01 0.885E+00 0.408E-01
   -.180E+04 -.229E+02 -.128E+02   0.180E+04 0.219E+02 0.102E+02   -.497E+01 0.101E+01 0.116E+01   0.216E+00 -.193E+00 0.715E+00
   -.180E+04 0.238E+02 -.119E+02   0.180E+04 -.219E+02 0.102E+02   -.495E+01 -.944E+00 0.116E+01   0.561E-01 -.747E+00 -.145E+00
 -----------------------------------------------------------------------------------------------
   0.421E+02 0.482E+00 0.790E+01   -.296E-11 0.178E-13 0.320E-13   0.376E+01 -.629E+00 -.797E+01   -.460E+02 0.129E+00 0.182E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.78768      0.00000      2.71508         1.583796      0.468773      0.698027
      6.78768      2.71508      0.00000         0.758688     -0.381719      0.508045
      9.50278      0.00000      0.00000         0.075650     -0.061898     -0.035152
      9.50278      2.71508      2.71508         0.076128     -0.036886      0.043515
     12.21785      0.00000      2.71508        -0.041782      0.020815      0.025518
     12.21785      2.71508      0.00000         0.033453      0.003273      0.003061
     14.93292      0.00000      0.00000         0.013458     -0.003326     -0.001595
     14.93292      2.71508      2.71508         0.016365     -0.005043      0.009662
     17.64801      0.00000      2.71508         0.078024      0.006820      0.001489
     17.64801      2.71508      0.00000         0.079666     -0.009213      0.002805
     20.36308      0.00000      0.00000         0.095118     -0.003070      0.030929
     20.36308      2.71508      2.71508         0.096848      0.006791      0.024516
     23.07815      0.00000      2.71508         0.045612      0.024786     -0.045111
     23.07815      2.71508      0.00000         0.055995     -0.017956     -0.054648
     25.79325      0.00000      0.00000        -1.623178     -0.508335      0.682065
     25.79325      2.71508      2.71508        -1.678807      0.530673      0.721725
      6.16288      2.09027      2.09027        -0.294341     -0.331475     -0.485669
      6.16288      0.62480      4.80535        -0.300575      0.146336     -0.717447
      7.41249      3.33988      3.33988        -0.755363      0.130756     -0.156039
      7.41249      4.80535      0.62480        -0.730847      0.226825      0.140737
      8.87798      0.62480      3.33988        -0.599587      0.046351      0.041768
      8.87798      2.09027      0.62480         0.123740     -0.206836      0.306692
     10.12759      4.80535      2.09027         0.197425     -0.170648     -0.197889
     10.12759      3.33988      4.80535         0.177453      0.117365     -0.106057
     11.59304      2.09027      2.09027        -0.144636     -0.145164     -0.187373
     11.59304      0.62480      4.80535        -0.146084      0.167360     -0.159958
     12.84265      3.33988      3.33988         0.142238      0.142978      0.149808
     12.84265      4.80535      0.62480         0.142816     -0.157997      0.143683
     14.30811      0.62480      3.33988        -0.133829      0.160159      0.149555
     14.30811      2.09027      0.62480        -0.147489     -0.143129      0.158550
     15.55772      4.80535      2.09027         0.158982     -0.161313     -0.150609
     15.55772      3.33988      4.80535         0.150432      0.148586     -0.154829
     17.02321      2.09027      2.09027        -0.163065     -0.146484     -0.151613
     17.02321      0.62480      4.80535        -0.147544      0.159634     -0.158995
     18.27282      3.33988      3.33988         0.122387      0.137535      0.146553
     18.27282      4.80535      0.62480         0.119993     -0.145649      0.145435
     19.73828      0.62480      3.33988        -0.174183      0.154804      0.142913
     19.73828      2.09027      0.62480        -0.172882     -0.150489      0.137826
     20.98789      4.80535      2.09027         0.089453     -0.159301     -0.173123
     20.98789      3.33988      4.80535         0.086470      0.154811     -0.165091
     22.45334      2.09027      2.09027        -0.239501     -0.155011     -0.161897
     22.45334      0.62480      4.80535        -0.235225      0.154236     -0.164192
     23.70295      3.33988      3.33988         0.654494      0.023715      0.030704
     23.70295      4.80535      0.62480         0.618105     -0.043217      0.054448
     25.16844      0.62480      3.33988         0.819801     -0.007779      0.145119
     25.16844      2.09027      0.62480         0.822374     -0.012650      0.135930
     26.41805      4.80535      2.09027         0.144841     -0.245910     -0.680392
     26.41805      3.33988      4.80535         0.149113      0.277120     -0.673400
 -----------------------------------------------------------------------------------
    total drift:                               -0.072808     -0.018259     -0.046996


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -283.71958190 eV

  energy  without entropy=     -283.70714129  energy(sigma->0) =     -283.71336160
 


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


    POTLOK:  cpu time    0.42: real time    0.42


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.240E+00   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      21809.25 KBytes
  max/ min on nodes  :       3251.05       2538.89

    ORTHCH:  cpu time    6.61: real time    6.63
     LOOP+:  cpu time 3616.79: real time 3636.21


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


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   64.60: real time   64.98
       DOS:  cpu time    0.01: real time    0.02
    CHARGE:  cpu time    2.50: real time    2.53
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   67.51: real time   67.92

 eigenvalue-minimisations  : 13312
 total energy-change (2. order) :-0.4653735E+00  (-0.9128449E+00)
 number of electron     319.9999952 magnetization       1.7805783
 augmentation part       40.7250578 magnetization       1.5151265

 Broyden mixing:
  rms(total) = 0.17369E+00    rms(broyden)= 0.17343E+00
  rms(prec ) = 0.17802E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97758.50978927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.19643631
  PAW double counting   =     12044.48805068   -12074.45276905
  entropy T*S    EENTRO =        -0.01280156
  eigenvalues    EBANDS =      -480.87826346
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.18573022 eV

  energy without entropy =     -284.17292866  energy(sigma->0) =     -284.17932944


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




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


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.32: real time   11.36
  RMM-DIIS:  cpu time   34.91: real time   35.01
    ORTHCH:  cpu time    1.97: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.22: real time    2.22
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   50.83: real time   50.99

 eigenvalue-minimisations  : 12278
 total energy-change (2. order) :-0.1527608E+00  (-0.3378608E-01)
 number of electron     319.9999952 magnetization       1.7729115
 augmentation part       40.7538690 magnetization       1.7164374

 Broyden mixing:
  rms(total) = 0.52583E+00    rms(broyden)= 0.52580E+00
  rms(prec ) = 0.54799E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0564
  0.0564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97756.07243115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.07797838
  PAW double counting   =     12048.48123955   -12078.48774053
  entropy T*S    EENTRO =        -0.01373309
  eigenvalues    EBANDS =      -483.30721028
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.33849100 eV

  energy without entropy =     -284.32475791  energy(sigma->0) =     -284.33162445


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




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


    POTLOK:  cpu time    0.44: real time    0.44
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.01: real time   11.04
  RMM-DIIS:  cpu time   33.39: real time   33.48
    ORTHCH:  cpu time    1.97: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   49.05: real time   49.19

 eigenvalue-minimisations  : 12466
 total energy-change (2. order) : 0.1036577E+00  (-0.6567352E-02)
 number of electron     319.9999952 magnetization       1.7450005
 augmentation part       40.7459591 magnetization       1.6263037

 Broyden mixing:
  rms(total) = 0.20713E+00    rms(broyden)= 0.20712E+00
  rms(prec ) = 0.21127E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4061
  0.6324  0.1799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97755.60606480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.04814613
  PAW double counting   =     12048.90160356   -12078.93904378
  entropy T*S    EENTRO =        -0.01077577
  eigenvalues    EBANDS =      -483.61210473
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.23483327 eV

  energy without entropy =     -284.22405749  energy(sigma->0) =     -284.22944538


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




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


    POTLOK:  cpu time    0.36: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.98: real time   11.02
  RMM-DIIS:  cpu time   30.82: real time   30.91
    ORTHCH:  cpu time    1.96: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   46.38: real time   46.52

 eigenvalue-minimisations  : 11378
 total energy-change (2. order) :-0.3424091E-01  (-0.5144766E-02)
 number of electron     319.9999952 magnetization       1.7478390
 augmentation part       40.7343272 magnetization       1.7875216

 Broyden mixing:
  rms(total) = 0.46526E+00    rms(broyden)= 0.46525E+00
  rms(prec ) = 0.48013E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2797
  0.5775  0.1559  0.1056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97756.76821413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.03642552
  PAW double counting   =     12050.51652034   -12080.59847252
  entropy T*S    EENTRO =        -0.00848953
  eigenvalues    EBANDS =      -482.43024999
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.26907418 eV

  energy without entropy =     -284.26058465  energy(sigma->0) =     -284.26482942


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




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.06: real time   11.09
  RMM-DIIS:  cpu time   25.57: real time   25.67
    ORTHCH:  cpu time    1.98: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.18: real time    2.19
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.19: real time   41.35

 eigenvalue-minimisations  :  9349
 total energy-change (2. order) :-0.3621196E-02  (-0.8415407E-03)
 number of electron     319.9999952 magnetization       1.7699364
 augmentation part       40.7316999 magnetization       1.7947011

 Broyden mixing:
  rms(total) = 0.46355E+00    rms(broyden)= 0.46355E+00
  rms(prec ) = 0.47907E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3776
  0.6901  0.5519  0.1614  0.1072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97756.69323932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.03988452
  PAW double counting   =     12050.40863338   -12080.50534342
  entropy T*S    EENTRO =        -0.00917561
  eigenvalues    EBANDS =      -482.49686105
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.27269538 eV

  energy without entropy =     -284.26351977  energy(sigma->0) =     -284.26810757


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




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.37
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time   11.05: real time   11.11
  RMM-DIIS:  cpu time   29.68: real time   29.79
    ORTHCH:  cpu time    1.98: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.22
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   45.34: real time   45.53

 eigenvalue-minimisations  : 10865
 total energy-change (2. order) : 0.1591993E-02  (-0.3976335E-02)
 number of electron     319.9999952 magnetization       1.7666735
 augmentation part       40.7289617 magnetization       1.6052565

 Broyden mixing:
  rms(total) = 0.29996E+00    rms(broyden)= 0.29993E+00
  rms(prec ) = 0.31317E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3916
  0.6708  0.7893  0.2129  0.1188  0.1664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97757.83446122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.08062780
  PAW double counting   =     12049.46608439   -12079.56346024
  entropy T*S    EENTRO =        -0.01072320
  eigenvalues    EBANDS =      -481.39257704
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.27110338 eV

  energy without entropy =     -284.26038019  energy(sigma->0) =     -284.26574179


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




----------------------------------------- Iteration    2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.09: real time   11.13
  RMM-DIIS:  cpu time   29.93: real time   30.07
    ORTHCH:  cpu time    1.96: real time    1.96
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.18: real time    2.18
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   45.57: real time   45.76

 eigenvalue-minimisations  : 11041
 total energy-change (2. order) : 0.3102641E-01  (-0.4788233E-02)
 number of electron     319.9999952 magnetization       1.7687840
 augmentation part       40.7309267 magnetization       1.6138291

 Broyden mixing:
  rms(total) = 0.24455E+00    rms(broyden)= 0.24454E+00
  rms(prec ) = 0.24968E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5365
  0.9839  1.2763  0.5336  0.1820  0.1321  0.1112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97756.92429868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.09467635
  PAW double counting   =     12049.69682104   -12079.78900356
  entropy T*S    EENTRO =        -0.01090629
  eigenvalues    EBANDS =      -482.29077196
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.24007697 eV

  energy without entropy =     -284.22917068  energy(sigma->0) =     -284.23462382


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




----------------------------------------- Iteration    2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.85: real time   10.91
  RMM-DIIS:  cpu time   29.89: real time   29.99
    ORTHCH:  cpu time    1.95: real time    1.96
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.16: real time    2.17
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   45.26: real time   45.44

 eigenvalue-minimisations  : 11179
 total energy-change (2. order) :-0.2612281E-01  (-0.3619896E-02)
 number of electron     319.9999952 magnetization       1.7656354
 augmentation part       40.7151689 magnetization       1.4430496

 Broyden mixing:
  rms(total) = 0.16917E+00    rms(broyden)= 0.16914E+00
  rms(prec ) = 0.17681E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5345
  1.5325  1.0141  0.5210  0.2592  0.1708  0.1332  0.1109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97753.34900082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.13610581
  PAW double counting   =     12049.99599147   -12080.15679437
  entropy T*S    EENTRO =        -0.01114903
  eigenvalues    EBANDS =      -485.86475896
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.26619978 eV

  energy without entropy =     -284.25505075  energy(sigma->0) =     -284.26062526


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




----------------------------------------- Iteration    2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.39: real time    0.40
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.88: real time   10.91
  RMM-DIIS:  cpu time   29.69: real time   29.82
    ORTHCH:  cpu time    1.96: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.16: real time    2.17
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   45.13: real time   45.32

 eigenvalue-minimisations  : 10802
 total energy-change (2. order) :-0.2685390E-02  (-0.2987260E-02)
 number of electron     319.9999952 magnetization       1.7665784
 augmentation part       40.7327906 magnetization       1.4369371

 Broyden mixing:
  rms(total) = 0.13374E+00    rms(broyden)= 0.13373E+00
  rms(prec ) = 0.13670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5569
  1.6505  1.0682  0.5659  0.5659  0.1975  0.1642  0.1314  0.1114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97754.97734954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.17007205
  PAW double counting   =     12050.36413060   -12080.56471641
  entropy T*S    EENTRO =        -0.01089345
  eigenvalues    EBANDS =      -484.23353456
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.26888517 eV

  energy without entropy =     -284.25799172  energy(sigma->0) =     -284.26343845


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




----------------------------------------- Iteration    2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.60
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.90: real time   10.94
  RMM-DIIS:  cpu time   26.54: real time   26.64
    ORTHCH:  cpu time    1.96: real time    1.96
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.27: real time    2.30
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.21: real time   42.50

 eigenvalue-minimisations  :  9787
 total energy-change (2. order) :-0.1633746E-01  (-0.1510157E-02)
 number of electron     319.9999952 magnetization       1.7633049
 augmentation part       40.7234499 magnetization       1.3682228

 Broyden mixing:
  rms(total) = 0.11206E+00    rms(broyden)= 0.11205E+00
  rms(prec ) = 0.11560E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5667
  1.7424  1.0881  0.7312  0.7312  0.2373  0.1770  0.1113  0.1316  0.1501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97754.95854929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.19150236
  PAW double counting   =     12050.61657392   -12080.86925521
  entropy T*S    EENTRO =        -0.01018703
  eigenvalues    EBANDS =      -484.23871352
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.28522263 eV

  energy without entropy =     -284.27503560  energy(sigma->0) =     -284.28012912


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




----------------------------------------- Iteration    2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.93: real time   10.97
  RMM-DIIS:  cpu time   25.40: real time   25.49
    ORTHCH:  cpu time    1.97: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.19: real time    2.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   40.91: real time   41.07

 eigenvalue-minimisations  :  9355
 total energy-change (2. order) :-0.1811461E-01  (-0.8022943E-03)
 number of electron     319.9999952 magnetization       1.7656067
 augmentation part       40.7129861 magnetization       1.3729642

 Broyden mixing:
  rms(total) = 0.98211E-01    rms(broyden)= 0.98207E-01
  rms(prec ) = 0.99102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5937
  1.7662  1.1109  0.8939  0.8939  0.4739  0.2304  0.1113  0.1719  0.1310  0.1539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97754.26642042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.20215328
  PAW double counting   =     12051.14512291   -12081.46647473
  entropy T*S    EENTRO =        -0.01008685
  eigenvalues    EBANDS =      -484.89103756
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.30333724 eV

  energy without entropy =     -284.29325039  energy(sigma->0) =     -284.29829381


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




----------------------------------------- Iteration    2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.39: real time    0.44
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.07: real time   11.12
  RMM-DIIS:  cpu time   23.69: real time   23.91
    ORTHCH:  cpu time    1.97: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.24: real time    2.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   39.41: real time   39.75

 eigenvalue-minimisations  :  7609
 total energy-change (2. order) :-0.1066202E-01  (-0.3381003E-03)
 number of electron     319.9999952 magnetization       1.7696200
 augmentation part       40.7197781 magnetization       1.3534143

 Broyden mixing:
  rms(total) = 0.87403E-01    rms(broyden)= 0.87399E-01
  rms(prec ) = 0.88150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6065
  1.1200  1.7370  1.1348  1.1348  0.5514  0.2450  0.1113  0.1874  0.1702  0.1310
  0.1483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97753.51518687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.20580093
  PAW double counting   =     12050.95451137   -12081.27872707
  entropy T*S    EENTRO =        -0.00970177
  eigenvalues    EBANDS =      -485.65410197
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.31399926 eV

  energy without entropy =     -284.30429748  energy(sigma->0) =     -284.30914837


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




----------------------------------------- Iteration    2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.97: real time   11.00
  RMM-DIIS:  cpu time   21.16: real time   21.22
    ORTHCH:  cpu time    1.96: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.17: real time    2.18
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   36.69: real time   36.79

 eigenvalue-minimisations  :  7533
 total energy-change (2. order) :-0.1607660E-01  (-0.2863723E-03)
 number of electron     319.9999952 magnetization       1.7756095
 augmentation part       40.7264175 magnetization       1.3446781

 Broyden mixing:
  rms(total) = 0.80949E-01    rms(broyden)= 0.80946E-01
  rms(prec ) = 0.81401E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  1.1271  1.5821  1.4948  1.4948  0.5506  0.5506  0.2364  0.1113  0.1310  0.1804
  0.1658  0.1502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97753.42974570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.20878682
  PAW double counting   =     12050.76371884   -12081.09887902
  entropy T*S    EENTRO =        -0.00928540
  eigenvalues    EBANDS =      -485.74807753
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.33007585 eV

  energy without entropy =     -284.32079046  energy(sigma->0) =     -284.32543316


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




----------------------------------------- Iteration    2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.25: real time   11.28
  RMM-DIIS:  cpu time   20.76: real time   20.82
    ORTHCH:  cpu time    1.97: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.19: real time    2.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   36.59: real time   36.69

 eigenvalue-minimisations  :  7431
 total energy-change (2. order) :-0.1579994E-01  (-0.2522309E-03)
 number of electron     319.9999952 magnetization       1.7901490
 augmentation part       40.7115259 magnetization       1.3418857

 Broyden mixing:
  rms(total) = 0.78731E-01    rms(broyden)= 0.78728E-01
  rms(prec ) = 0.79359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7118
  2.1018  2.1018  1.1309  1.4199  0.6467  0.6467  0.2513  0.2225  0.1113  0.1310
  0.1773  0.1628  0.1488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97753.20467907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.21765453
  PAW double counting   =     12050.92637199   -12081.30903693
  entropy T*S    EENTRO =        -0.00896115
  eigenvalues    EBANDS =      -485.95063130
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.34587580 eV

  energy without entropy =     -284.33691464  energy(sigma->0) =     -284.34139522


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




----------------------------------------- Iteration    2(  15)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   13.37: real time   13.41
  RMM-DIIS:  cpu time   23.36: real time   23.44
    ORTHCH:  cpu time    1.96: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.30: real time    2.31
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.41: real time   41.55

 eigenvalue-minimisations  :  8539
 total energy-change (2. order) :-0.3177596E-01  (-0.5952291E-03)
 number of electron     319.9999952 magnetization       1.8033692
 augmentation part       40.7002768 magnetization       1.3171316

 Broyden mixing:
  rms(total) = 0.72633E-01    rms(broyden)= 0.72622E-01
  rms(prec ) = 0.73518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7325
  2.4370  2.4370  1.1321  1.3797  0.6760  0.6760  0.3661  0.2385  0.1113  0.1310
  0.1896  0.1735  0.1581  0.1495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97751.88486874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.23302472
  PAW double counting   =     12050.92418178   -12081.37177380
  entropy T*S    EENTRO =        -0.00784453
  eigenvalues    EBANDS =      -487.25377731
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.37765176 eV

  energy without entropy =     -284.36980723  energy(sigma->0) =     -284.37372949


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




----------------------------------------- Iteration    2(  16)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.94: real time   10.97
  RMM-DIIS:  cpu time   22.51: real time   22.58
    ORTHCH:  cpu time    1.95: real time    1.96
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   38.01: real time   38.13

 eigenvalue-minimisations  :  8134
 total energy-change (2. order) :-0.1894950E-01  (-0.5058141E-03)
 number of electron     319.9999952 magnetization       1.8237114
 augmentation part       40.7168343 magnetization       1.3231785

 Broyden mixing:
  rms(total) = 0.72520E-01    rms(broyden)= 0.72515E-01
  rms(prec ) = 0.72818E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.8754  2.8754  1.1333  1.4098  0.8330  0.8330  0.5871  0.2752  0.2329  0.1113
  0.1310  0.1816  0.1680  0.1543  0.1479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97751.51586341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.24281162
  PAW double counting   =     12050.54950046   -12081.01136785
  entropy T*S    EENTRO =        -0.00692942
  eigenvalues    EBANDS =      -487.63815878
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.39660126 eV

  energy without entropy =     -284.38967184  energy(sigma->0) =     -284.39313655


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




----------------------------------------- Iteration    2(  17)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.21: real time   11.24
  RMM-DIIS:  cpu time   21.53: real time   21.64
    ORTHCH:  cpu time    1.95: real time    1.96
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.18: real time    2.19
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   37.28: real time   37.44

 eigenvalue-minimisations  :  7876
 total energy-change (2. order) :-0.1313268E-01  (-0.3810906E-03)
 number of electron     319.9999952 magnetization       1.8331084
 augmentation part       40.7284865 magnetization       1.3151412

 Broyden mixing:
  rms(total) = 0.76204E-01    rms(broyden)= 0.76199E-01
  rms(prec ) = 0.76704E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  3.0158  3.0158  1.1336  1.3912  0.8670  0.8670  0.5893  0.2936  0.2344  0.1113
  0.2076  0.1310  0.1806  0.1660  0.1529  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97750.78939403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.26294315
  PAW double counting   =     12050.16370661   -12080.64153882
  entropy T*S    EENTRO =        -0.00549265
  eigenvalues    EBANDS =      -488.38336433
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.40973395 eV

  energy without entropy =     -284.40424130  energy(sigma->0) =     -284.40698762


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




----------------------------------------- Iteration    2(  18)  ---------------------------------------


    POTLOK:  cpu time    0.41: real time    0.41
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.88: real time   10.95
  RMM-DIIS:  cpu time   19.49: real time   19.64
    ORTHCH:  cpu time    1.93: real time    1.96
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.14: real time    2.15
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   34.90: real time   35.17

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) :-0.2975556E-02  (-0.1499706E-03)
 number of electron     319.9999952 magnetization       1.8316762
 augmentation part       40.7210605 magnetization       1.3076778

 Broyden mixing:
  rms(total) = 0.77354E-01    rms(broyden)= 0.77353E-01
  rms(prec ) = 0.77648E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  3.2068  3.2068  1.1340  1.3179  0.9257  0.9257  0.5226  0.5226  0.2793  0.2353
  0.1113  0.1310  0.1855  0.1715  0.1621  0.1493  0.1437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97750.62810406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.27716162
  PAW double counting   =     12050.20924869   -12080.71390876
  entropy T*S    EENTRO =        -0.00494179
  eigenvalues    EBANDS =      -488.53557133
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.41270950 eV

  energy without entropy =     -284.40776771  energy(sigma->0) =     -284.41023860


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




----------------------------------------- Iteration    2(  19)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.39
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.94: real time   11.00
  RMM-DIIS:  cpu time   18.60: real time   18.67
    ORTHCH:  cpu time    1.96: real time    1.96
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   31.91: real time   32.06

 eigenvalue-minimisations  :  6414
 total energy-change (2. order) : 0.2735334E-03  (-0.3920449E-04)
 number of electron     319.9999952 magnetization       1.8316762
 augmentation part       40.7210605 magnetization       1.3076778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78416.83310720
  -Hartree energ DENC   =    -97750.64213217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.27502935
  PAW double counting   =     12050.20398726   -12080.70487107
  entropy T*S    EENTRO =        -0.00503206
  eigenvalues    EBANDS =      -488.52282340
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.41243597 eV

  energy without entropy =     -284.40740391  energy(sigma->0) =     -284.40991994


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.9698
  (the norm of the test charge is              1.0000)
       1 -45.1004       2 -45.4880       3 -45.1944       4 -45.2244       5 -45.2307
       6 -45.2083       7 -45.2179       8 -45.2188       9 -45.2233      10 -45.2247
      11 -45.2269      12 -45.2266      13 -45.2200      14 -45.2205      15 -45.0288
      16 -45.0332      17 -88.3902      18 -88.3600      19 -89.0045      20 -88.9404
      21 -89.1304      22 -88.8451      23 -88.9909      24 -88.9505      25 -88.9986
      26 -88.9907      27 -88.9947      28 -88.9929      29 -89.0015      30 -88.9878
      31 -88.9979      32 -88.9906      33 -88.9968      34 -88.9966      35 -88.9992
      36 -88.9989      37 -88.9964      38 -88.9946      39 -88.9881      40 -88.9874
      41 -88.9924      42 -88.9924      43 -89.1256      44 -89.1258      45 -88.8621
      46 -88.8597      47 -88.2723      48 -88.2699
 
 
 
 E-fermi :   3.9573     XC(G=0):  -8.1656     alpha+bet : -9.4007


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.2818      1.00000
      2     -13.1115      1.00000
      3     -12.8482      1.00000
      4     -12.5117      1.00000
      5     -12.1270      1.00000
      6     -11.7401      1.00000
      7     -11.4288      1.00000
      8     -11.2808      1.00000
      9     -11.2419      1.00000
     10     -11.2357      1.00000
     11     -11.2041      1.00000
     12     -11.1907      1.00000
     13     -11.1707      1.00000
     14     -11.1492      1.00000
     15     -10.8472      1.00000
     16     -10.7402      1.00000
     17      -8.8199      1.00000
     18      -8.8091      1.00000
     19      -8.7950      1.00000
     20      -8.7571      1.00000
     21      -8.7413      1.00000
     22      -8.7054      1.00000
     23      -8.6744      1.00000
     24      -8.6653      1.00000
     25      -8.5412      1.00000
     26      -8.3112      1.00000
     27      -8.2900      1.00000
     28      -8.2152      1.00000
     29      -7.9913      1.00000
     30      -7.6964      1.00000
     31      -7.4764      1.00000
     32      -7.3986      1.00000
     33      -3.4937      1.00000
     34      -3.4902      1.00000
     35      -3.3950      1.00000
     36      -3.3808      1.00000
     37      -3.2936      1.00000
     38      -3.2859      1.00000
     39      -3.1673      1.00000
     40      -3.1099      1.00000
     41      -3.1000      1.00000
     42      -3.0775      1.00000
     43      -2.8579      1.00000
     44      -2.8028      1.00000
     45      -2.7916      1.00000
     46      -2.6086      1.00000
     47      -2.5538      1.00000
     48      -2.5245      1.00000
     49      -2.4310      1.00000
     50      -2.3907      1.00000
     51      -2.3138      1.00000
     52      -2.1561      1.00000
     53      -2.1296      1.00000
     54      -2.0147      1.00000
     55      -1.9839      1.00000
     56      -1.7769      1.00000
     57      -1.7460      1.00000
     58      -1.5981      1.00000
     59      -1.4167      1.00000
     60      -1.3965      1.00000
     61      -1.3950      1.00000
     62      -1.3457      1.00000
     63      -1.2759      1.00000
     64      -1.2483      1.00000
     65      -1.2420      1.00000
     66      -1.2285      1.00000
     67      -1.2095      1.00000
     68      -1.1936      1.00000
     69      -1.1770      1.00000
     70      -1.1496      1.00000
     71      -1.1280      1.00000
     72      -1.0805      1.00000
     73      -1.0518      1.00000
     74      -0.7874      1.00000
     75      -0.7552      1.00000
     76      -0.5789      1.00000
     77      -0.5153      1.00000
     78      -0.3971      1.00000
     79      -0.3659      1.00000
     80      -0.3438      1.00000
     81      -0.3080      1.00000
     82      -0.2805      1.00000
     83      -0.2250      1.00000
     84      -0.2043      1.00000
     85      -0.1625      1.00000
     86      -0.1418      1.00000
     87      -0.0914      1.00000
     88      -0.0374      1.00000
     89       0.0508      1.00000
     90       0.1048      1.00000
     91       0.1697      1.00000
     92       0.1968      1.00000
     93       0.2303      1.00000
     94       0.2452      1.00000
     95       0.2919      1.00000
     96       0.3500      1.00000
     97       0.3735      1.00000
     98       0.4252      1.00000
     99       0.5878      1.00000
    100       0.6136      1.00000
    101       0.6800      1.00000
    102       0.7130      1.00000
    103       0.7853      1.00000
    104       0.8003      1.00000
    105       0.8540      1.00000
    106       0.8765      1.00000
    107       0.9262      1.00000
    108       1.0288      1.00000
    109       1.1496      1.00000
    110       1.3483      1.00000
    111       1.4417      1.00000
    112       1.4673      1.00000
    113       1.9552      1.00000
    114       2.2678      1.00000
    115       2.3737      1.00000
    116       2.4258      1.00000
    117       2.4565      1.00000
    118       2.5122      1.00000
    119       2.5325      1.00000
    120       2.5608      1.00000
    121       2.6787      1.00000
    122       2.6931      1.00000
    123       2.7738      1.00000
    124       2.7849      1.00000
    125       2.7998      1.00000
    126       2.8641      1.00000
    127       2.8889      1.00000
    128       2.9083      1.00000
    129       2.9479      1.00000
    130       2.9611      1.00000
    131       2.9962      1.00000
    132       3.0044      1.00000
    133       3.0116      1.00000
    134       3.0234      1.00000
    135       3.0360      1.00000
    136       3.0487      1.00000
    137       3.0599      1.00000
    138       3.0792      1.00000
    139       3.0993      1.00000
    140       3.1034      1.00000
    141       3.1103      1.00000
    142       3.1208      1.00000
    143       3.1390      1.00000
    144       3.1466      1.00000
    145       3.1492      1.00000
    146       3.1609      1.00000
    147       3.1905      1.00000
    148       3.2104      1.00000
    149       3.2628      1.00000
    150       3.2636      1.00000
    151       3.3159      1.00000
    152       3.3404      1.00000
    153       3.3668      1.00000
    154       3.3862      1.00000
    155       3.4080      1.00000
    156       3.4288      1.00000
    157       3.4728      1.00000
    158       3.5204      1.00000
    159       3.5246      1.00000
    160       3.6329      1.00000
    161       3.9830      0.23325
    162       4.2148      0.00000
    163       4.5034      0.00000
    164       4.5883      0.00000
    165       4.6319      0.00000
    166       4.6763      0.00000
    167       4.8187      0.00000
    168       4.8420      0.00000
    169       4.8725      0.00000
    170       4.9091      0.00000
    171       4.9297      0.00000
    172       4.9383      0.00000
    173       4.9920      0.00000
    174       5.0707      0.00000
    175       5.1597      0.00000
    176       5.2137      0.00000
    177       5.2707      0.00000
    178       5.2799      0.00000
    179       5.4478      0.00000
    180       5.7517      0.00000
    181       5.7962      0.00000
    182       6.0962      0.00000
    183       6.1373      0.00000
    184       6.1715      0.00000
    185       6.1904      0.00000
    186       6.2062      0.00000
    187       6.2467      0.00000
    188       6.3128      0.00000
    189       6.3820      0.00000
    190       6.3945      0.00000
    191       6.4099      0.00000
    192       6.4581      0.00000
    193       6.5225      0.00000
    194       6.5294      0.00000
    195       6.5849      0.00000
    196       6.6103      0.00000
    197       6.6540      0.00000
    198       6.6915      0.00000
    199       6.6954      0.00000
    200       6.7137      0.00000
    201       6.8012      0.00000
    202       6.8861      0.00000
    203       6.9112      0.00000
    204       6.9525      0.00000
    205       7.0188      0.00000
    206       7.1250      0.00000
    207       7.2007      0.00000
    208       7.2443      0.00000
    209       8.2585      0.00000
    210       8.4069      0.00000
    211       8.8473      0.00000
    212       8.9994      0.00000
    213       9.2545      0.00000
    214       9.7544      0.00000
    215       9.8603      0.00000
    216       9.8940      0.00000
    217       9.9625      0.00000
    218      10.1377      0.00000
    219      10.2264      0.00000
    220      10.3169      0.00000
    221      10.3608      0.00000
    222      10.4197      0.00000
    223      10.4833      0.00000
    224      10.5933      0.00000
    225      10.6546      0.00000
    226      10.7978      0.00000
    227      10.8357      0.00000
    228      10.9022      0.00000
    229      10.9942      0.00000
    230      11.0302      0.00000
    231      11.1831      0.00000
    232      11.2354      0.00000
    233      11.5013      0.00000
    234      11.5931      0.00000
    235      11.7688      0.00000
    236      11.8155      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1373      1.00000
      2     -12.9702      1.00000
      3     -12.7131      1.00000
      4     -12.3864      1.00000
      5     -12.0166      1.00000
      6     -11.6509      1.00000
      7     -11.5205      1.00000
      8     -11.4385      1.00000
      9     -11.3655      1.00000
     10     -11.3338      1.00000
     11     -11.2532      1.00000
     12     -11.2359      1.00000
     13     -11.2183      1.00000
     14     -11.2084      1.00000
     15     -10.9446      1.00000
     16     -10.8453      1.00000
     17      -8.8001      1.00000
     18      -8.7900      1.00000
     19      -8.7574      1.00000
     20      -8.7457      1.00000
     21      -8.7279      1.00000
     22      -8.7105      1.00000
     23      -8.6917      1.00000
     24      -8.6218      1.00000
     25      -8.5129      1.00000
     26      -8.3660      1.00000
     27      -8.2572      1.00000
     28      -8.1754      1.00000
     29      -8.0880      1.00000
     30      -7.8504      1.00000
     31      -7.6407      1.00000
     32      -7.5726      1.00000
     33      -3.7807      1.00000
     34      -3.7779      1.00000
     35      -3.5921      1.00000
     36      -3.5693      1.00000
     37      -3.4060      1.00000
     38      -3.2970      1.00000
     39      -3.2274      1.00000
     40      -3.1750      1.00000
     41      -3.0638      1.00000
     42      -3.0065      1.00000
     43      -2.8809      1.00000
     44      -2.7909      1.00000
     45      -2.7321      1.00000
     46      -2.6376      1.00000
     47      -2.4983      1.00000
     48      -2.4359      1.00000
     49      -2.3235      1.00000
     50      -2.2762      1.00000
     51      -2.2473      1.00000
     52      -2.2161      1.00000
     53      -2.1878      1.00000
     54      -2.1677      1.00000
     55      -1.9741      1.00000
     56      -1.8844      1.00000
     57      -1.8165      1.00000
     58      -1.7893      1.00000
     59      -1.7372      1.00000
     60      -1.6958      1.00000
     61      -1.6532      1.00000
     62      -1.6134      1.00000
     63      -1.4105      1.00000
     64      -1.3462      1.00000
     65      -1.2676      1.00000
     66      -1.2354      1.00000
     67      -1.2003      1.00000
     68      -0.8998      1.00000
     69      -0.8024      1.00000
     70      -0.7435      1.00000
     71      -0.6836      1.00000
     72      -0.6566      1.00000
     73      -0.6408      1.00000
     74      -0.6182      1.00000
     75      -0.5507      1.00000
     76      -0.4676      1.00000
     77      -0.4475      1.00000
     78      -0.3826      1.00000
     79      -0.3388      1.00000
     80      -0.2503      1.00000
     81      -0.1893      1.00000
     82      -0.1485      1.00000
     83      -0.1058      1.00000
     84      -0.0700      1.00000
     85      -0.0144      1.00000
     86       0.0074      1.00000
     87       0.0305      1.00000
     88       0.0730      1.00000
     89       0.1027      1.00000
     90       0.1266      1.00000
     91       0.1724      1.00000
     92       0.2020      1.00000
     93       0.2058      1.00000
     94       0.2805      1.00000
     95       0.2975      1.00000
     96       0.4202      1.00000
     97       0.4657      1.00000
     98       0.5409      1.00000
     99       0.6398      1.00000
    100       0.6622      1.00000
    101       0.6908      1.00000
    102       0.7516      1.00000
    103       0.7886      1.00000
    104       0.8061      1.00000
    105       0.8867      1.00000
    106       1.0447      1.00000
    107       1.1012      1.00000
    108       1.3179      1.00000
    109       1.4510      1.00000
    110       1.4900      1.00000
    111       1.5881      1.00000
    112       1.8028      1.00000
    113       2.0185      1.00000
    114       2.2332      1.00000
    115       2.4507      1.00000
    116       2.5301      1.00000
    117       2.6023      1.00000
    118       2.6373      1.00000
    119       2.6715      1.00000
    120       2.6773      1.00000
    121       2.7106      1.00000
    122       2.7210      1.00000
    123       2.7372      1.00000
    124       2.7732      1.00000
    125       2.8129      1.00000
    126       2.8325      1.00000
    127       2.8439      1.00000
    128       2.8804      1.00000
    129       2.8889      1.00000
    130       2.9245      1.00000
    131       2.9322      1.00000
    132       2.9424      1.00000
    133       2.9772      1.00000
    134       2.9827      1.00000
    135       2.9914      1.00000
    136       3.0124      1.00000
    137       3.0257      1.00000
    138       3.0474      1.00000
    139       3.0578      1.00000
    140       3.0761      1.00000
    141       3.0986      1.00000
    142       3.1010      1.00000
    143       3.1138      1.00000
    144       3.1567      1.00000
    145       3.1698      1.00000
    146       3.2045      1.00000
    147       3.2195      1.00000
    148       3.2391      1.00000
    149       3.2578      1.00000
    150       3.2780      1.00000
    151       3.2907      1.00000
    152       3.3086      1.00000
    153       3.3177      1.00000
    154       3.3670      1.00000
    155       3.3995      1.00000
    156       3.4355      1.00000
    157       3.4485      1.00000
    158       3.4736      1.00000
    159       3.5451      1.00000
    160       3.5832      1.00000
    161       3.9415      0.67301
    162       4.4625      0.00000
    163       4.5099      0.00000
    164       4.5672      0.00000
    165       4.6150      0.00000
    166       4.6203      0.00000
    167       4.7706      0.00000
    168       4.8396      0.00000
    169       4.8830      0.00000
    170       4.9552      0.00000
    171       5.0128      0.00000
    172       5.0306      0.00000
    173       5.0435      0.00000
    174       5.1414      0.00000
    175       5.1921      0.00000
    176       5.2564      0.00000
    177       5.3072      0.00000
    178       5.3784      0.00000
    179       5.5318      0.00000
    180       5.6203      0.00000
    181       5.7418      0.00000
    182       5.8442      0.00000
    183       5.9764      0.00000
    184       6.0520      0.00000
    185       6.1040      0.00000
    186       6.1268      0.00000
    187       6.2146      0.00000
    188       6.2537      0.00000
    189       6.2599      0.00000
    190       6.2735      0.00000
    191       6.3312      0.00000
    192       6.3944      0.00000
    193       6.4187      0.00000
    194       6.4278      0.00000
    195       6.4559      0.00000
    196       6.4868      0.00000
    197       6.5288      0.00000
    198       6.5656      0.00000
    199       6.5802      0.00000
    200       6.6085      0.00000
    201       6.6470      0.00000
    202       6.6661      0.00000
    203       6.6760      0.00000
    204       6.6995      0.00000
    205       6.7459      0.00000
    206       6.8096      0.00000
    207       6.9031      0.00000
    208       7.0189      0.00000
    209       8.4196      0.00000
    210       8.5436      0.00000
    211       9.1343      0.00000
    212       9.2705      0.00000
    213       9.4060      0.00000
    214       9.7735      0.00000
    215       9.9992      0.00000
    216      10.1456      0.00000
    217      10.2666      0.00000
    218      10.2743      0.00000
    219      10.3192      0.00000
    220      10.3363      0.00000
    221      10.4106      0.00000
    222      10.4620      0.00000
    223      10.4989      0.00000
    224      10.5533      0.00000
    225      10.6955      0.00000
    226      10.7612      0.00000
    227      10.9036      0.00000
    228      10.9375      0.00000
    229      10.9614      0.00000
    230      10.9829      0.00000
    231      11.0483      0.00000
    232      11.0809      0.00000
    233      11.2315      0.00000
    234      11.2500      0.00000
    235      11.3478      0.00000
    236      11.4157      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7262      1.00000
      2     -12.5706      1.00000
      3     -12.3347      1.00000
      4     -12.1275      1.00000
      5     -12.0425      1.00000
      6     -11.9965      1.00000
      7     -11.8078      1.00000
      8     -11.7243      1.00000
      9     -11.5911      1.00000
     10     -11.4292      1.00000
     11     -11.3830      1.00000
     12     -11.2310      1.00000
     13     -11.2096      1.00000
     14     -11.1472      1.00000
     15     -11.0761      1.00000
     16     -11.0159      1.00000
     17      -8.7148      1.00000
     18      -8.7089      1.00000
     19      -8.6960      1.00000
     20      -8.6774      1.00000
     21      -8.6577      1.00000
     22      -8.6296      1.00000
     23      -8.5997      1.00000
     24      -8.5719      1.00000
     25      -8.5520      1.00000
     26      -8.5030      1.00000
     27      -8.3972      1.00000
     28      -8.2432      1.00000
     29      -8.1713      1.00000
     30      -8.0915      1.00000
     31      -7.9348      1.00000
     32      -7.8383      1.00000
     33      -3.7549      1.00000
     34      -3.7506      1.00000
     35      -3.5894      1.00000
     36      -3.5721      1.00000
     37      -3.4648      1.00000
     38      -3.4299      1.00000
     39      -3.3667      1.00000
     40      -3.3191      1.00000
     41      -3.3094      1.00000
     42      -3.3066      1.00000
     43      -3.2135      1.00000
     44      -3.1474      1.00000
     45      -3.0588      1.00000
     46      -2.9740      1.00000
     47      -2.9165      1.00000
     48      -2.8263      1.00000
     49      -2.6526      1.00000
     50      -2.5085      1.00000
     51      -2.4435      1.00000
     52      -2.3921      1.00000
     53      -2.3427      1.00000
     54      -2.2214      1.00000
     55      -1.9245      1.00000
     56      -1.7636      1.00000
     57      -1.6451      1.00000
     58      -1.5970      1.00000
     59      -1.5341      1.00000
     60      -1.3069      1.00000
     61      -1.2130      1.00000
     62      -1.1661      1.00000
     63      -1.0838      1.00000
     64      -1.0342      1.00000
     65      -0.9873      1.00000
     66      -0.9427      1.00000
     67      -0.7728      1.00000
     68      -0.7212      1.00000
     69      -0.6953      1.00000
     70      -0.6770      1.00000
     71      -0.5540      1.00000
     72      -0.4987      1.00000
     73      -0.4677      1.00000
     74      -0.3403      1.00000
     75      -0.2973      1.00000
     76      -0.2789      1.00000
     77      -0.2663      1.00000
     78      -0.2451      1.00000
     79      -0.1931      1.00000
     80      -0.1133      1.00000
     81      -0.0805      1.00000
     82      -0.0579      1.00000
     83      -0.0179      1.00000
     84       0.0106      1.00000
     85       0.0754      1.00000
     86       0.1179      1.00000
     87       0.1441      1.00000
     88       0.1837      1.00000
     89       0.2323      1.00000
     90       0.2529      1.00000
     91       0.2893      1.00000
     92       0.3585      1.00000
     93       0.4004      1.00000
     94       0.4329      1.00000
     95       0.4834      1.00000
     96       0.5174      1.00000
     97       0.6536      1.00000
     98       0.7274      1.00000
     99       0.7828      1.00000
    100       0.8257      1.00000
    101       0.8483      1.00000
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    103       0.9586      1.00000
    104       0.9899      1.00000
    105       1.0795      1.00000
    106       1.1554      1.00000
    107       1.2334      1.00000
    108       1.3922      1.00000
    109       1.4418      1.00000
    110       1.6021      1.00000
    111       1.6673      1.00000
    112       1.8225      1.00000
    113       1.9535      1.00000
    114       2.2518      1.00000
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    116       2.5306      1.00000
    117       2.5426      1.00000
    118       2.5609      1.00000
    119       2.5824      1.00000
    120       2.5939      1.00000
    121       2.6212      1.00000
    122       2.6575      1.00000
    123       2.6712      1.00000
    124       2.7231      1.00000
    125       2.7742      1.00000
    126       2.8138      1.00000
    127       2.8398      1.00000
    128       2.8631      1.00000
    129       2.8904      1.00000
    130       2.9266      1.00000
    131       2.9465      1.00000
    132       2.9695      1.00000
    133       2.9774      1.00000
    134       2.9887      1.00000
    135       3.0025      1.00000
    136       3.0340      1.00000
    137       3.0562      1.00000
    138       3.0635      1.00000
    139       3.0737      1.00000
    140       3.0848      1.00000
    141       3.1136      1.00000
    142       3.1240      1.00000
    143       3.1510      1.00000
    144       3.1680      1.00000
    145       3.1780      1.00000
    146       3.1839      1.00000
    147       3.2174      1.00000
    148       3.2839      1.00000
    149       3.3389      1.00000
    150       3.3557      1.00000
    151       3.3655      1.00000
    152       3.3896      1.00000
    153       3.4058      1.00000
    154       3.4135      1.00000
    155       3.4366      1.00000
    156       3.4800      1.00000
    157       3.5198      1.00000
    158       3.5423      1.00000
    159       3.5705      1.00000
    160       3.6972      1.00000
    161       3.8409      0.99950
    162       4.3062      0.00000
    163       4.5610      0.00000
    164       4.6939      0.00000
    165       4.7556      0.00000
    166       4.8089      0.00000
    167       4.9023      0.00000
    168       4.9243      0.00000
    169       4.9470      0.00000
    170       5.0213      0.00000
    171       5.1151      0.00000
    172       5.1394      0.00000
    173       5.1712      0.00000
    174       5.1996      0.00000
    175       5.2307      0.00000
    176       5.2428      0.00000
    177       5.2869      0.00000
    178       5.2999      0.00000
    179       5.4198      0.00000
    180       5.4514      0.00000
    181       5.4740      0.00000
    182       5.5022      0.00000
    183       5.5231      0.00000
    184       5.6172      0.00000
    185       5.6923      0.00000
    186       5.7487      0.00000
    187       5.8597      0.00000
    188       5.8905      0.00000
    189       5.9208      0.00000
    190       5.9343      0.00000
    191       6.0707      0.00000
    192       6.1039      0.00000
    193       6.1588      0.00000
    194       6.2505      0.00000
    195       6.2969      0.00000
    196       6.3833      0.00000
    197       6.4217      0.00000
    198       6.4445      0.00000
    199       6.4890      0.00000
    200       6.5379      0.00000
    201       6.6116      0.00000
    202       6.6529      0.00000
    203       6.7035      0.00000
    204       6.7766      0.00000
    205       6.8601      0.00000
    206       6.8652      0.00000
    207       6.9879      0.00000
    208       7.0643      0.00000
    209       8.6890      0.00000
    210       8.7233      0.00000
    211       9.3964      0.00000
    212       9.4534      0.00000
    213       9.7362      0.00000
    214       9.9154      0.00000
    215       9.9332      0.00000
    216       9.9652      0.00000
    217       9.9828      0.00000
    218      10.0683      0.00000
    219      10.2310      0.00000
    220      10.2501      0.00000
    221      10.2923      0.00000
    222      10.3073      0.00000
    223      10.3202      0.00000
    224      10.3883      0.00000
    225      10.4388      0.00000
    226      10.4860      0.00000
    227      10.5715      0.00000
    228      10.5949      0.00000
    229      10.6243      0.00000
    230      10.6453      0.00000
    231      10.7320      0.00000
    232      10.7543      0.00000
    233      10.8580      0.00000
    234      10.8995      0.00000
    235      10.9491      0.00000
    236      11.0950      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -13.1373      1.00000
      2     -12.9702      1.00000
      3     -12.7129      1.00000
      4     -12.3858      1.00000
      5     -12.0152      1.00000
      6     -11.6479      1.00000
      7     -11.5214      1.00000
      8     -11.4409      1.00000
      9     -11.3608      1.00000
     10     -11.3390      1.00000
     11     -11.2559      1.00000
     12     -11.2337      1.00000
     13     -11.2196      1.00000
     14     -11.2098      1.00000
     15     -10.9388      1.00000
     16     -10.8408      1.00000
     17      -8.8000      1.00000
     18      -8.7831      1.00000
     19      -8.7274      1.00000
     20      -8.7241      1.00000
     21      -8.7139      1.00000
     22      -8.6809      1.00000
     23      -8.6367      1.00000
     24      -8.6290      1.00000
     25      -8.5749      1.00000
     26      -8.3840      1.00000
     27      -8.2788      1.00000
     28      -8.1840      1.00000
     29      -8.1263      1.00000
     30      -7.8693      1.00000
     31      -7.6748      1.00000
     32      -7.6057      1.00000
     33      -3.5403      1.00000
     34      -3.5325      1.00000
     35      -3.4457      1.00000
     36      -3.4428      1.00000
     37      -3.3280      1.00000
     38      -3.3067      1.00000
     39      -3.2539      1.00000
     40      -3.2370      1.00000
     41      -3.1726      1.00000
     42      -3.1665      1.00000
     43      -2.9571      1.00000
     44      -2.9291      1.00000
     45      -2.8579      1.00000
     46      -2.6836      1.00000
     47      -2.6596      1.00000
     48      -2.5686      1.00000
     49      -2.5479      1.00000
     50      -2.3865      1.00000
     51      -2.3164      1.00000
     52      -2.2943      1.00000
     53      -2.1417      1.00000
     54      -2.1278      1.00000
     55      -2.0629      1.00000
     56      -1.9883      1.00000
     57      -1.8268      1.00000
     58      -1.7556      1.00000
     59      -1.6328      1.00000
     60      -1.6243      1.00000
     61      -1.4727      1.00000
     62      -1.4482      1.00000
     63      -1.2182      1.00000
     64      -1.1148      1.00000
     65      -1.1069      1.00000
     66      -1.0638      1.00000
     67      -0.9807      1.00000
     68      -0.8935      1.00000
     69      -0.8480      1.00000
     70      -0.7455      1.00000
     71      -0.7093      1.00000
     72      -0.6898      1.00000
     73      -0.6706      1.00000
     74      -0.5881      1.00000
     75      -0.5476      1.00000
     76      -0.5130      1.00000
     77      -0.4624      1.00000
     78      -0.4257      1.00000
     79      -0.4081      1.00000
     80      -0.3677      1.00000
     81      -0.3443      1.00000
     82      -0.3034      1.00000
     83      -0.1894      1.00000
     84      -0.0886      1.00000
     85      -0.0539      1.00000
     86      -0.0378      1.00000
     87      -0.0089      1.00000
     88       0.0421      1.00000
     89       0.0643      1.00000
     90       0.1101      1.00000
     91       0.1971      1.00000
     92       0.2150      1.00000
     93       0.2405      1.00000
     94       0.2965      1.00000
     95       0.3308      1.00000
     96       0.3899      1.00000
     97       0.4638      1.00000
     98       0.5891      1.00000
     99       0.6271      1.00000
    100       0.7714      1.00000
    101       0.7882      1.00000
    102       0.7989      1.00000
    103       0.8150      1.00000
    104       0.8577      1.00000
    105       0.9354      1.00000
    106       1.1279      1.00000
    107       1.2043      1.00000
    108       1.4298      1.00000
    109       1.4812      1.00000
    110       1.5075      1.00000
    111       1.6207      1.00000
    112       1.7760      1.00000
    113       1.9655      1.00000
    114       2.2548      1.00000
    115       2.4173      1.00000
    116       2.4787      1.00000
    117       2.5203      1.00000
    118       2.5769      1.00000
    119       2.6235      1.00000
    120       2.6586      1.00000
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    122       2.6975      1.00000
    123       2.7402      1.00000
    124       2.7622      1.00000
    125       2.7874      1.00000
    126       2.8246      1.00000
    127       2.8398      1.00000
    128       2.8643      1.00000
    129       2.8906      1.00000
    130       2.9264      1.00000
    131       2.9456      1.00000
    132       2.9686      1.00000
    133       2.9809      1.00000
    134       2.9910      1.00000
    135       2.9949      1.00000
    136       3.0039      1.00000
    137       3.0206      1.00000
    138       3.0414      1.00000
    139       3.0645      1.00000
    140       3.0911      1.00000
    141       3.1058      1.00000
    142       3.1226      1.00000
    143       3.1315      1.00000
    144       3.1462      1.00000
    145       3.1592      1.00000
    146       3.1778      1.00000
    147       3.1999      1.00000
    148       3.2141      1.00000
    149       3.2254      1.00000
    150       3.2747      1.00000
    151       3.2843      1.00000
    152       3.3282      1.00000
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    155       3.4084      1.00000
    156       3.4376      1.00000
    157       3.4830      1.00000
    158       3.5088      1.00000
    159       3.5187      1.00000
    160       3.5822      1.00000
    161       3.9106      0.90654
    162       4.4345      0.00000
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    164       4.5433      0.00000
    165       4.5591      0.00000
    166       4.6806      0.00000
    167       4.8438      0.00000
    168       4.8544      0.00000
    169       4.8856      0.00000
    170       4.9052      0.00000
    171       4.9467      0.00000
    172       5.0123      0.00000
    173       5.0450      0.00000
    174       5.0982      0.00000
    175       5.1615      0.00000
    176       5.1792      0.00000
    177       5.2316      0.00000
    178       5.3259      0.00000
    179       5.5514      0.00000
    180       5.5714      0.00000
    181       5.7036      0.00000
    182       5.8458      0.00000
    183       5.8604      0.00000
    184       5.8817      0.00000
    185       5.9598      0.00000
    186       6.0779      0.00000
    187       6.1161      0.00000
    188       6.1822      0.00000
    189       6.2596      0.00000
    190       6.2786      0.00000
    191       6.3370      0.00000
    192       6.3582      0.00000
    193       6.3720      0.00000
    194       6.4182      0.00000
    195       6.4372      0.00000
    196       6.4638      0.00000
    197       6.5401      0.00000
    198       6.5972      0.00000
    199       6.6716      0.00000
    200       6.7245      0.00000
    201       6.7517      0.00000
    202       6.7994      0.00000
    203       6.8451      0.00000
    204       6.9413      0.00000
    205       7.0167      0.00000
    206       7.0549      0.00000
    207       7.0669      0.00000
    208       7.1337      0.00000
    209       8.3720      0.00000
    210       8.4481      0.00000
    211       8.8269      0.00000
    212       8.9522      0.00000
    213       9.2739      0.00000
    214       9.7030      0.00000
    215       9.9893      0.00000
    216      10.1710      0.00000
    217      10.2094      0.00000
    218      10.2687      0.00000
    219      10.3653      0.00000
    220      10.3779      0.00000
    221      10.4331      0.00000
    222      10.4766      0.00000
    223      10.4980      0.00000
    224      10.6262      0.00000
    225      10.6463      0.00000
    226      10.7306      0.00000
    227      10.7640      0.00000
    228      10.8536      0.00000
    229      10.8555      0.00000
    230      10.9323      0.00000
    231      10.9835      0.00000
    232      11.0320      0.00000
    233      11.0640      0.00000
    234      11.2507      0.00000
    235      11.3265      0.00000
    236      11.3888      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9961      1.00000
      2     -12.8327      1.00000
      3     -12.5825      1.00000
      4     -12.2670      1.00000
      5     -11.9144      1.00000
      6     -11.5731      1.00000
      7     -11.4672      1.00000
      8     -11.4618      1.00000
      9     -11.4152      1.00000
     10     -11.4038      1.00000
     11     -11.3658      1.00000
     12     -11.3532      1.00000
     13     -11.3054      1.00000
     14     -11.2096      1.00000
     15     -11.0379      1.00000
     16     -10.9374      1.00000
     17      -8.8256      1.00000
     18      -8.8154      1.00000
     19      -8.8071      1.00000
     20      -8.7952      1.00000
     21      -8.7769      1.00000
     22      -8.7350      1.00000
     23      -8.6327      1.00000
     24      -8.5858      1.00000
     25      -8.5326      1.00000
     26      -8.4600      1.00000
     27      -8.3067      1.00000
     28      -8.2404      1.00000
     29      -8.1688      1.00000
     30      -8.0256      1.00000
     31      -7.8308      1.00000
     32      -7.7535      1.00000
     33      -3.6885      1.00000
     34      -3.6853      1.00000
     35      -3.5679      1.00000
     36      -3.5522      1.00000
     37      -3.4576      1.00000
     38      -3.4380      1.00000
     39      -3.3299      1.00000
     40      -3.2714      1.00000
     41      -3.0831      1.00000
     42      -3.0547      1.00000
     43      -2.9038      1.00000
     44      -2.7622      1.00000
     45      -2.6927      1.00000
     46      -2.6344      1.00000
     47      -2.5142      1.00000
     48      -2.4409      1.00000
     49      -2.3838      1.00000
     50      -2.3527      1.00000
     51      -2.2565      1.00000
     52      -2.2031      1.00000
     53      -2.1882      1.00000
     54      -2.1017      1.00000
     55      -2.0499      1.00000
     56      -2.0271      1.00000
     57      -1.9432      1.00000
     58      -1.8203      1.00000
     59      -1.7212      1.00000
     60      -1.5707      1.00000
     61      -1.4934      1.00000
     62      -1.4819      1.00000
     63      -1.3606      1.00000
     64      -1.2700      1.00000
     65      -1.2518      1.00000
     66      -1.1284      1.00000
     67      -1.0506      1.00000
     68      -0.8635      1.00000
     69      -0.7786      1.00000
     70      -0.7442      1.00000
     71      -0.7116      1.00000
     72      -0.6413      1.00000
     73      -0.6062      1.00000
     74      -0.5792      1.00000
     75      -0.5207      1.00000
     76      -0.4553      1.00000
     77      -0.3348      1.00000
     78      -0.3008      1.00000
     79      -0.2496      1.00000
     80      -0.2094      1.00000
     81      -0.1719      1.00000
     82      -0.0772      1.00000
     83      -0.0624      1.00000
     84      -0.0412      1.00000
     85       0.0192      1.00000
     86       0.0931      1.00000
     87       0.1177      1.00000
     88       0.1664      1.00000
     89       0.2032      1.00000
     90       0.2530      1.00000
     91       0.3137      1.00000
     92       0.3321      1.00000
     93       0.3910      1.00000
     94       0.4218      1.00000
     95       0.4475      1.00000
     96       0.5123      1.00000
     97       0.5877      1.00000
     98       0.6479      1.00000
     99       0.6811      1.00000
    100       0.6906      1.00000
    101       0.7678      1.00000
    102       0.8674      1.00000
    103       0.9748      1.00000
    104       1.0046      1.00000
    105       1.1007      1.00000
    106       1.2313      1.00000
    107       1.2838      1.00000
    108       1.3526      1.00000
    109       1.4409      1.00000
    110       1.5600      1.00000
    111       1.6149      1.00000
    112       1.7809      1.00000
    113       1.9697      1.00000
    114       2.2694      1.00000
    115       2.4443      1.00000
    116       2.5350      1.00000
    117       2.6183      1.00000
    118       2.6518      1.00000
    119       2.6712      1.00000
    120       2.6952      1.00000
    121       2.7228      1.00000
    122       2.7441      1.00000
    123       2.7520      1.00000
    124       2.7699      1.00000
    125       2.8028      1.00000
    126       2.8188      1.00000
    127       2.8284      1.00000
    128       2.8427      1.00000
    129       2.8478      1.00000
    130       2.8655      1.00000
    131       2.8741      1.00000
    132       2.9081      1.00000
    133       2.9198      1.00000
    134       2.9481      1.00000
    135       2.9749      1.00000
    136       2.9906      1.00000
    137       3.0054      1.00000
    138       3.0346      1.00000
    139       3.0464      1.00000
    140       3.0715      1.00000
    141       3.1074      1.00000
    142       3.1166      1.00000
    143       3.1405      1.00000
    144       3.1666      1.00000
    145       3.1844      1.00000
    146       3.2065      1.00000
    147       3.2162      1.00000
    148       3.2221      1.00000
    149       3.2433      1.00000
    150       3.2640      1.00000
    151       3.2829      1.00000
    152       3.2999      1.00000
    153       3.3188      1.00000
    154       3.3737      1.00000
    155       3.3913      1.00000
    156       3.4206      1.00000
    157       3.4524      1.00000
    158       3.5038      1.00000
    159       3.5258      1.00000
    160       3.5840      1.00000
    161       3.9488      0.59505
    162       4.3765      0.00000
    163       4.3882      0.00000
    164       4.5553      0.00000
    165       4.6111      0.00000
    166       4.7046      0.00000
    167       4.8088      0.00000
    168       4.8820      0.00000
    169       4.9677      0.00000
    170       4.9906      0.00000
    171       5.0360      0.00000
    172       5.0851      0.00000
    173       5.1444      0.00000
    174       5.1691      0.00000
    175       5.2349      0.00000
    176       5.2856      0.00000
    177       5.3896      0.00000
    178       5.4758      0.00000
    179       5.5134      0.00000
    180       5.6086      0.00000
    181       5.6529      0.00000
    182       5.7117      0.00000
    183       5.7588      0.00000
    184       5.8518      0.00000
    185       5.8717      0.00000
    186       5.8984      0.00000
    187       5.9793      0.00000
    188       6.0346      0.00000
    189       6.0813      0.00000
    190       6.1472      0.00000
    191       6.1704      0.00000
    192       6.2324      0.00000
    193       6.2721      0.00000
    194       6.3257      0.00000
    195       6.3443      0.00000
    196       6.4033      0.00000
    197       6.4469      0.00000
    198       6.4601      0.00000
    199       6.5867      0.00000
    200       6.6753      0.00000
    201       6.6934      0.00000
    202       6.7013      0.00000
    203       6.7195      0.00000
    204       6.7407      0.00000
    205       6.7915      0.00000
    206       6.8029      0.00000
    207       6.8367      0.00000
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    211       8.9974      0.00000
    212       9.1260      0.00000
    213       9.3632      0.00000
    214       9.7125      0.00000
    215      10.0200      0.00000
    216      10.0979      0.00000
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    218      10.2303      0.00000
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    220      10.3096      0.00000
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    222      10.4275      0.00000
    223      10.4722      0.00000
    224      10.5014      0.00000
    225      10.5493      0.00000
    226      10.6375      0.00000
    227      10.7175      0.00000
    228      10.7977      0.00000
    229      10.8351      0.00000
    230      10.8719      0.00000
    231      10.9401      0.00000
    232      11.0804      0.00000
    233      11.1539      0.00000
    234      11.2626      0.00000
    235      11.3548      0.00000
    236      11.4204      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5967      1.00000
      2     -12.4467      1.00000
      3     -12.2217      1.00000
      4     -12.0242      1.00000
      5     -11.9482      1.00000
      6     -11.9049      1.00000
      7     -11.7392      1.00000
      8     -11.6595      1.00000
      9     -11.5633      1.00000
     10     -11.4244      1.00000
     11     -11.4036      1.00000
     12     -11.3541      1.00000
     13     -11.2243      1.00000
     14     -11.1825      1.00000
     15     -11.1597      1.00000
     16     -11.0838      1.00000
     17      -8.8665      1.00000
     18      -8.8605      1.00000
     19      -8.8194      1.00000
     20      -8.8095      1.00000
     21      -8.7782      1.00000
     22      -8.7433      1.00000
     23      -8.6841      1.00000
     24      -8.6755      1.00000
     25      -8.5862      1.00000
     26      -8.5547      1.00000
     27      -8.4980      1.00000
     28      -8.3611      1.00000
     29      -8.2486      1.00000
     30      -8.1683      1.00000
     31      -8.0659      1.00000
     32      -7.9677      1.00000
     33      -3.7544      1.00000
     34      -3.7407      1.00000
     35      -3.6821      1.00000
     36      -3.6501      1.00000
     37      -3.5305      1.00000
     38      -3.5153      1.00000
     39      -3.3169      1.00000
     40      -3.2930      1.00000
     41      -3.0910      1.00000
     42      -3.0539      1.00000
     43      -2.9605      1.00000
     44      -2.8962      1.00000
     45      -2.8745      1.00000
     46      -2.7279      1.00000
     47      -2.6770      1.00000
     48      -2.6467      1.00000
     49      -2.5109      1.00000
     50      -2.4588      1.00000
     51      -2.4330      1.00000
     52      -2.2903      1.00000
     53      -2.1561      1.00000
     54      -2.1432      1.00000
     55      -2.0281      1.00000
     56      -1.8231      1.00000
     57      -1.7174      1.00000
     58      -1.5804      1.00000
     59      -1.5295      1.00000
     60      -1.4388      1.00000
     61      -1.3475      1.00000
     62      -1.2271      1.00000
     63      -1.1853      1.00000
     64      -1.1112      1.00000
     65      -1.0271      1.00000
     66      -0.9910      1.00000
     67      -0.8203      1.00000
     68      -0.7494      1.00000
     69      -0.7146      1.00000
     70      -0.6827      1.00000
     71      -0.5908      1.00000
     72      -0.5626      1.00000
     73      -0.5440      1.00000
     74      -0.4971      1.00000
     75      -0.4107      1.00000
     76      -0.3727      1.00000
     77      -0.3577      1.00000
     78      -0.2725      1.00000
     79      -0.1794      1.00000
     80      -0.1297      1.00000
     81       0.0242      1.00000
     82       0.0396      1.00000
     83       0.0891      1.00000
     84       0.1729      1.00000
     85       0.2152      1.00000
     86       0.2516      1.00000
     87       0.3764      1.00000
     88       0.3782      1.00000
     89       0.3889      1.00000
     90       0.4209      1.00000
     91       0.4985      1.00000
     92       0.5295      1.00000
     93       0.5407      1.00000
     94       0.5849      1.00000
     95       0.6372      1.00000
     96       0.6694      1.00000
     97       0.7666      1.00000
     98       0.8038      1.00000
     99       0.8369      1.00000
    100       0.8905      1.00000
    101       0.9090      1.00000
    102       0.9389      1.00000
    103       1.0095      1.00000
    104       1.0389      1.00000
    105       1.1297      1.00000
    106       1.2126      1.00000
    107       1.3463      1.00000
    108       1.4892      1.00000
    109       1.5103      1.00000
    110       1.5857      1.00000
    111       1.6304      1.00000
    112       1.8081      1.00000
    113       1.9351      1.00000
    114       2.2312      1.00000
    115       2.4584      1.00000
    116       2.5332      1.00000
    117       2.5611      1.00000
    118       2.6047      1.00000
    119       2.6081      1.00000
    120       2.6489      1.00000
    121       2.6730      1.00000
    122       2.6865      1.00000
    123       2.7087      1.00000
    124       2.7117      1.00000
    125       2.7240      1.00000
    126       2.7652      1.00000
    127       2.7882      1.00000
    128       2.8166      1.00000
    129       2.8298      1.00000
    130       2.8582      1.00000
    131       2.8680      1.00000
    132       2.8780      1.00000
    133       2.9010      1.00000
    134       2.9171      1.00000
    135       2.9419      1.00000
    136       2.9667      1.00000
    137       2.9745      1.00000
    138       2.9871      1.00000
    139       3.0065      1.00000
    140       3.0305      1.00000
    141       3.0522      1.00000
    142       3.0733      1.00000
    143       3.1082      1.00000
    144       3.1533      1.00000
    145       3.1776      1.00000
    146       3.1924      1.00000
    147       3.2264      1.00000
    148       3.2483      1.00000
    149       3.2886      1.00000
    150       3.3202      1.00000
    151       3.3270      1.00000
    152       3.3365      1.00000
    153       3.3556      1.00000
    154       3.3782      1.00000
    155       3.3952      1.00000
    156       3.4122      1.00000
    157       3.4325      1.00000
    158       3.5289      1.00000
    159       3.6091      1.00000
    160       3.6972      1.00000
    161       3.8055      0.99999
    162       4.2558      0.00000
    163       4.4434      0.00000
    164       4.6496      0.00000
    165       4.7055      0.00000
    166       4.7640      0.00000
    167       4.8697      0.00000
    168       5.0136      0.00000
    169       5.1155      0.00000
    170       5.1315      0.00000
    171       5.1702      0.00000
    172       5.1848      0.00000
    173       5.2046      0.00000
    174       5.2401      0.00000
    175       5.2921      0.00000
    176       5.3191      0.00000
    177       5.3622      0.00000
    178       5.4125      0.00000
    179       5.4529      0.00000
    180       5.4919      0.00000
    181       5.5132      0.00000
    182       5.5463      0.00000
    183       5.6090      0.00000
    184       5.6434      0.00000
    185       5.7221      0.00000
    186       5.7780      0.00000
    187       5.8019      0.00000
    188       5.8485      0.00000
    189       5.9087      0.00000
    190       5.9670      0.00000
    191       6.0919      0.00000
    192       6.1113      0.00000
    193       6.1625      0.00000
    194       6.2094      0.00000
    195       6.2527      0.00000
    196       6.2990      0.00000
    197       6.3312      0.00000
    198       6.3972      0.00000
    199       6.4207      0.00000
    200       6.4701      0.00000
    201       6.5103      0.00000
    202       6.5458      0.00000
    203       6.5538      0.00000
    204       6.5957      0.00000
    205       6.6392      0.00000
    206       6.6791      0.00000
    207       6.7470      0.00000
    208       6.7779      0.00000
    209       8.6434      0.00000
    210       8.7283      0.00000
    211       9.0702      0.00000
    212       9.2049      0.00000
    213       9.7058      0.00000
    214       9.9377      0.00000
    215       9.9902      0.00000
    216      10.0554      0.00000
    217      10.0772      0.00000
    218      10.1121      0.00000
    219      10.1748      0.00000
    220      10.1822      0.00000
    221      10.2463      0.00000
    222      10.2735      0.00000
    223      10.3246      0.00000
    224      10.3588      0.00000
    225      10.4610      0.00000
    226      10.5289      0.00000
    227      10.5782      0.00000
    228      10.6285      0.00000
    229      10.6944      0.00000
    230      10.7136      0.00000
    231      10.7684      0.00000
    232      10.8456      0.00000
    233      10.9121      0.00000
    234      10.9484      0.00000
    235      11.0583      0.00000
    236      11.1152      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5968      1.00000
      2     -12.4470      1.00000
      3     -12.2221      1.00000
      4     -12.0239      1.00000
      5     -11.9483      1.00000
      6     -11.9042      1.00000
      7     -11.7383      1.00000
      8     -11.6591      1.00000
      9     -11.5626      1.00000
     10     -11.4234      1.00000
     11     -11.4043      1.00000
     12     -11.3537      1.00000
     13     -11.2266      1.00000
     14     -11.1828      1.00000
     15     -11.1595      1.00000
     16     -11.0838      1.00000
     17      -8.8732      1.00000
     18      -8.8652      1.00000
     19      -8.8287      1.00000
     20      -8.8056      1.00000
     21      -8.7911      1.00000
     22      -8.7425      1.00000
     23      -8.6828      1.00000
     24      -8.6536      1.00000
     25      -8.5780      1.00000
     26      -8.5590      1.00000
     27      -8.4973      1.00000
     28      -8.3663      1.00000
     29      -8.2436      1.00000
     30      -8.1685      1.00000
     31      -8.0619      1.00000
     32      -7.9673      1.00000
     33      -3.7528      1.00000
     34      -3.7439      1.00000
     35      -3.6813      1.00000
     36      -3.6488      1.00000
     37      -3.5377      1.00000
     38      -3.5122      1.00000
     39      -3.3172      1.00000
     40      -3.2901      1.00000
     41      -3.0928      1.00000
     42      -3.0507      1.00000
     43      -2.9564      1.00000
     44      -2.8993      1.00000
     45      -2.8757      1.00000
     46      -2.7259      1.00000
     47      -2.6857      1.00000
     48      -2.6464      1.00000
     49      -2.5087      1.00000
     50      -2.4618      1.00000
     51      -2.4372      1.00000
     52      -2.2851      1.00000
     53      -2.1553      1.00000
     54      -2.1440      1.00000
     55      -2.0256      1.00000
     56      -1.8293      1.00000
     57      -1.7191      1.00000
     58      -1.5752      1.00000
     59      -1.5382      1.00000
     60      -1.4344      1.00000
     61      -1.3482      1.00000
     62      -1.2306      1.00000
     63      -1.1768      1.00000
     64      -1.1078      1.00000
     65      -1.0332      1.00000
     66      -0.9925      1.00000
     67      -0.8275      1.00000
     68      -0.7472      1.00000
     69      -0.6996      1.00000
     70      -0.6871      1.00000
     71      -0.5772      1.00000
     72      -0.5635      1.00000
     73      -0.5456      1.00000
     74      -0.5014      1.00000
     75      -0.4222      1.00000
     76      -0.3786      1.00000
     77      -0.3673      1.00000
     78      -0.2659      1.00000
     79      -0.1804      1.00000
     80      -0.1304      1.00000
     81       0.0215      1.00000
     82       0.0403      1.00000
     83       0.1010      1.00000
     84       0.1909      1.00000
     85       0.2160      1.00000
     86       0.2596      1.00000
     87       0.3461      1.00000
     88       0.3745      1.00000
     89       0.3874      1.00000
     90       0.4254      1.00000
     91       0.4653      1.00000
     92       0.5261      1.00000
     93       0.5420      1.00000
     94       0.5737      1.00000
     95       0.6123      1.00000
     96       0.6972      1.00000
     97       0.7666      1.00000
     98       0.8243      1.00000
     99       0.8372      1.00000
    100       0.8792      1.00000
    101       0.8968      1.00000
    102       0.9473      1.00000
    103       1.0191      1.00000
    104       1.0595      1.00000
    105       1.1493      1.00000
    106       1.2700      1.00000
    107       1.3074      1.00000
    108       1.4333      1.00000
    109       1.5131      1.00000
    110       1.5928      1.00000
    111       1.6718      1.00000
    112       1.8073      1.00000
    113       1.9680      1.00000
    114       2.2313      1.00000
    115       2.4696      1.00000
    116       2.5368      1.00000
    117       2.5625      1.00000
    118       2.6084      1.00000
    119       2.6186      1.00000
    120       2.6415      1.00000
    121       2.6645      1.00000
    122       2.6922      1.00000
    123       2.7045      1.00000
    124       2.7134      1.00000
    125       2.7230      1.00000
    126       2.7699      1.00000
    127       2.7883      1.00000
    128       2.8251      1.00000
    129       2.8372      1.00000
    130       2.8614      1.00000
    131       2.8699      1.00000
    132       2.8850      1.00000
    133       2.9072      1.00000
    134       2.9228      1.00000
    135       2.9388      1.00000
    136       2.9594      1.00000
    137       2.9802      1.00000
    138       2.9938      1.00000
    139       3.0107      1.00000
    140       3.0332      1.00000
    141       3.0637      1.00000
    142       3.0815      1.00000
    143       3.1137      1.00000
    144       3.1291      1.00000
    145       3.1721      1.00000
    146       3.1900      1.00000
    147       3.2296      1.00000
    148       3.2418      1.00000
    149       3.2816      1.00000
    150       3.3134      1.00000
    151       3.3171      1.00000
    152       3.3331      1.00000
    153       3.3544      1.00000
    154       3.3616      1.00000
    155       3.3871      1.00000
    156       3.4183      1.00000
    157       3.4344      1.00000
    158       3.4659      1.00000
    159       3.5278      1.00000
    160       3.6960      1.00000
    161       3.7851      1.00000
    162       4.2553      0.00000
    163       4.5449      0.00000
    164       4.6515      0.00000
    165       4.7157      0.00000
    166       4.7747      0.00000
    167       4.8791      0.00000
    168       4.9976      0.00000
    169       5.1146      0.00000
    170       5.1371      0.00000
    171       5.1565      0.00000
    172       5.1936      0.00000
    173       5.2043      0.00000
    174       5.2488      0.00000
    175       5.2913      0.00000
    176       5.3085      0.00000
    177       5.3439      0.00000
    178       5.4203      0.00000
    179       5.4683      0.00000
    180       5.4794      0.00000
    181       5.5015      0.00000
    182       5.5351      0.00000
    183       5.5975      0.00000
    184       5.6756      0.00000
    185       5.7356      0.00000
    186       5.7799      0.00000
    187       5.8023      0.00000
    188       5.8597      0.00000
    189       5.9098      0.00000
    190       5.9709      0.00000
    191       6.0900      0.00000
    192       6.1094      0.00000
    193       6.1902      0.00000
    194       6.2072      0.00000
    195       6.2538      0.00000
    196       6.2924      0.00000
    197       6.3317      0.00000
    198       6.3901      0.00000
    199       6.4017      0.00000
    200       6.4686      0.00000
    201       6.4905      0.00000
    202       6.5378      0.00000
    203       6.5506      0.00000
    204       6.5964      0.00000
    205       6.6340      0.00000
    206       6.6794      0.00000
    207       6.7494      0.00000
    208       6.7787      0.00000
    209       8.6325      0.00000
    210       8.7280      0.00000
    211       9.1039      0.00000
    212       9.2051      0.00000
    213       9.7056      0.00000
    214       9.9381      0.00000
    215       9.9923      0.00000
    216      10.0560      0.00000
    217      10.0700      0.00000
    218      10.1134      0.00000
    219      10.1762      0.00000
    220      10.1827      0.00000
    221      10.2466      0.00000
    222      10.2730      0.00000
    223      10.3103      0.00000
    224      10.3609      0.00000
    225      10.4621      0.00000
    226      10.5189      0.00000
    227      10.5636      0.00000
    228      10.6398      0.00000
    229      10.7026      0.00000
    230      10.7289      0.00000
    231      10.7723      0.00000
    232      10.8442      0.00000
    233      10.9070      0.00000
    234      10.9450      0.00000
    235      10.9997      0.00000
    236      11.1669      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9962      1.00000
      2     -12.8328      1.00000
      3     -12.5826      1.00000
      4     -12.2670      1.00000
      5     -11.9142      1.00000
      6     -11.5726      1.00000
      7     -11.4672      1.00000
      8     -11.4607      1.00000
      9     -11.4152      1.00000
     10     -11.4014      1.00000
     11     -11.3659      1.00000
     12     -11.3504      1.00000
     13     -11.3084      1.00000
     14     -11.2106      1.00000
     15     -11.0403      1.00000
     16     -10.9374      1.00000
     17      -8.8267      1.00000
     18      -8.8185      1.00000
     19      -8.8097      1.00000
     20      -8.8024      1.00000
     21      -8.7889      1.00000
     22      -8.7431      1.00000
     23      -8.6255      1.00000
     24      -8.5707      1.00000
     25      -8.5263      1.00000
     26      -8.4629      1.00000
     27      -8.3150      1.00000
     28      -8.2293      1.00000
     29      -8.1670      1.00000
     30      -8.0218      1.00000
     31      -7.8263      1.00000
     32      -7.7532      1.00000
     33      -3.6868      1.00000
     34      -3.6847      1.00000
     35      -3.5649      1.00000
     36      -3.5483      1.00000
     37      -3.4544      1.00000
     38      -3.4425      1.00000
     39      -3.3274      1.00000
     40      -3.2792      1.00000
     41      -3.0963      1.00000
     42      -3.0566      1.00000
     43      -2.9070      1.00000
     44      -2.7626      1.00000
     45      -2.6918      1.00000
     46      -2.6413      1.00000
     47      -2.5138      1.00000
     48      -2.4457      1.00000
     49      -2.3909      1.00000
     50      -2.3465      1.00000
     51      -2.2584      1.00000
     52      -2.2060      1.00000
     53      -2.1901      1.00000
     54      -2.1032      1.00000
     55      -2.0525      1.00000
     56      -2.0253      1.00000
     57      -1.9249      1.00000
     58      -1.8188      1.00000
     59      -1.7159      1.00000
     60      -1.5687      1.00000
     61      -1.4975      1.00000
     62      -1.4761      1.00000
     63      -1.3595      1.00000
     64      -1.2637      1.00000
     65      -1.2487      1.00000
     66      -1.1324      1.00000
     67      -1.0526      1.00000
     68      -0.8582      1.00000
     69      -0.7795      1.00000
     70      -0.7457      1.00000
     71      -0.7061      1.00000
     72      -0.6538      1.00000
     73      -0.6095      1.00000
     74      -0.5704      1.00000
     75      -0.5049      1.00000
     76      -0.4579      1.00000
     77      -0.3612      1.00000
     78      -0.3064      1.00000
     79      -0.2481      1.00000
     80      -0.2286      1.00000
     81      -0.1739      1.00000
     82      -0.1038      1.00000
     83      -0.0571      1.00000
     84      -0.0112      1.00000
     85       0.0076      1.00000
     86       0.0652      1.00000
     87       0.1259      1.00000
     88       0.1718      1.00000
     89       0.2086      1.00000
     90       0.2621      1.00000
     91       0.3002      1.00000
     92       0.3593      1.00000
     93       0.3974      1.00000
     94       0.4285      1.00000
     95       0.4478      1.00000
     96       0.5151      1.00000
     97       0.5424      1.00000
     98       0.6454      1.00000
     99       0.6825      1.00000
    100       0.6948      1.00000
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    105       1.1248      1.00000
    106       1.2752      1.00000
    107       1.3192      1.00000
    108       1.3365      1.00000
    109       1.4664      1.00000
    110       1.5783      1.00000
    111       1.6067      1.00000
    112       1.7789      1.00000
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    120       2.6967      1.00000
    121       2.7289      1.00000
    122       2.7422      1.00000
    123       2.7510      1.00000
    124       2.7671      1.00000
    125       2.7949      1.00000
    126       2.8165      1.00000
    127       2.8343      1.00000
    128       2.8433      1.00000
    129       2.8499      1.00000
    130       2.8563      1.00000
    131       2.8805      1.00000
    132       2.9000      1.00000
    133       2.9164      1.00000
    134       2.9502      1.00000
    135       2.9686      1.00000
    136       2.9985      1.00000
    137       3.0099      1.00000
    138       3.0320      1.00000
    139       3.0639      1.00000
    140       3.0747      1.00000
    141       3.0877      1.00000
    142       3.1205      1.00000
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    144       3.1651      1.00000
    145       3.1755      1.00000
    146       3.1984      1.00000
    147       3.2046      1.00000
    148       3.2212      1.00000
    149       3.2443      1.00000
    150       3.2660      1.00000
    151       3.2838      1.00000
    152       3.2975      1.00000
    153       3.3112      1.00000
    154       3.3368      1.00000
    155       3.3896      1.00000
    156       3.4225      1.00000
    157       3.4520      1.00000
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    159       3.5245      1.00000
    160       3.5840      1.00000
    161       3.7916      1.00000
    162       4.3735      0.00000
    163       4.5435      0.00000
    164       4.5615      0.00000
    165       4.6209      0.00000
    166       4.7165      0.00000
    167       4.8358      0.00000
    168       4.8727      0.00000
    169       4.9603      0.00000
    170       4.9890      0.00000
    171       5.0310      0.00000
    172       5.0890      0.00000
    173       5.1412      0.00000
    174       5.1604      0.00000
    175       5.2463      0.00000
    176       5.2811      0.00000
    177       5.3919      0.00000
    178       5.4837      0.00000
    179       5.5122      0.00000
    180       5.6051      0.00000
    181       5.6542      0.00000
    182       5.7251      0.00000
    183       5.7778      0.00000
    184       5.8546      0.00000
    185       5.8783      0.00000
    186       5.9245      0.00000
    187       5.9719      0.00000
    188       6.0125      0.00000
    189       6.0709      0.00000
    190       6.1237      0.00000
    191       6.1769      0.00000
    192       6.2348      0.00000
    193       6.2716      0.00000
    194       6.3256      0.00000
    195       6.3447      0.00000
    196       6.3975      0.00000
    197       6.4504      0.00000
    198       6.4574      0.00000
    199       6.5987      0.00000
    200       6.6435      0.00000
    201       6.6897      0.00000
    202       6.6993      0.00000
    203       6.7104      0.00000
    204       6.7315      0.00000
    205       6.7899      0.00000
    206       6.7998      0.00000
    207       6.8339      0.00000
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    211       8.9934      0.00000
    212       9.1249      0.00000
    213       9.3626      0.00000
    214       9.7105      0.00000
    215      10.0254      0.00000
    216      10.0991      0.00000
    217      10.1654      0.00000
    218      10.2282      0.00000
    219      10.2809      0.00000
    220      10.3116      0.00000
    221      10.3266      0.00000
    222      10.4303      0.00000
    223      10.4660      0.00000
    224      10.4970      0.00000
    225      10.5512      0.00000
    226      10.6495      0.00000
    227      10.7147      0.00000
    228      10.7933      0.00000
    229      10.8317      0.00000
    230      10.8680      0.00000
    231      10.9534      0.00000
    232      11.0873      0.00000
    233      11.1526      0.00000
    234      11.2493      0.00000
    235      11.3397      0.00000
    236      11.4002      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.7263      1.00000
      2     -12.5708      1.00000
      3     -12.3348      1.00000
      4     -12.1278      1.00000
      5     -12.0423      1.00000
      6     -11.9968      1.00000
      7     -11.8091      1.00000
      8     -11.7208      1.00000
      9     -11.5918      1.00000
     10     -11.4219      1.00000
     11     -11.3832      1.00000
     12     -11.2284      1.00000
     13     -11.2029      1.00000
     14     -11.1381      1.00000
     15     -11.0703      1.00000
     16     -11.0139      1.00000
     17      -8.7517      1.00000
     18      -8.7384      1.00000
     19      -8.6967      1.00000
     20      -8.6790      1.00000
     21      -8.6718      1.00000
     22      -8.6377      1.00000
     23      -8.5992      1.00000
     24      -8.5228      1.00000
     25      -8.5118      1.00000
     26      -8.4984      1.00000
     27      -8.3424      1.00000
     28      -8.2052      1.00000
     29      -8.1885      1.00000
     30      -8.0977      1.00000
     31      -8.0222      1.00000
     32      -7.9326      1.00000
     33      -3.7835      1.00000
     34      -3.7770      1.00000
     35      -3.7551      1.00000
     36      -3.7495      1.00000
     37      -3.5906      1.00000
     38      -3.5479      1.00000
     39      -3.5290      1.00000
     40      -3.5136      1.00000
     41      -3.2538      1.00000
     42      -3.2418      1.00000
     43      -3.2251      1.00000
     44      -2.9958      1.00000
     45      -2.9484      1.00000
     46      -2.8766      1.00000
     47      -2.7621      1.00000
     48      -2.6632      1.00000
     49      -2.4192      1.00000
     50      -2.3431      1.00000
     51      -2.3144      1.00000
     52      -2.2076      1.00000
     53      -2.1103      1.00000
     54      -1.9669      1.00000
     55      -1.8294      1.00000
     56      -1.7281      1.00000
     57      -1.6805      1.00000
     58      -1.6748      1.00000
     59      -1.5001      1.00000
     60      -1.4688      1.00000
     61      -1.4006      1.00000
     62      -1.3422      1.00000
     63      -1.2676      1.00000
     64      -1.1501      1.00000
     65      -1.0058      1.00000
     66      -0.9822      1.00000
     67      -0.9077      1.00000
     68      -0.7462      1.00000
     69      -0.7191      1.00000
     70      -0.6799      1.00000
     71      -0.5235      1.00000
     72      -0.5072      1.00000
     73      -0.4742      1.00000
     74      -0.4066      1.00000
     75      -0.3068      1.00000
     76      -0.2612      1.00000
     77      -0.2382      1.00000
     78      -0.1983      1.00000
     79      -0.1273      1.00000
     80      -0.0090      1.00000
     81      -0.0023      1.00000
     82       0.0211      1.00000
     83       0.0601      1.00000
     84       0.1029      1.00000
     85       0.1148      1.00000
     86       0.1414      1.00000
     87       0.1571      1.00000
     88       0.1874      1.00000
     89       0.2264      1.00000
     90       0.2454      1.00000
     91       0.2673      1.00000
     92       0.3216      1.00000
     93       0.3305      1.00000
     94       0.3531      1.00000
     95       0.4082      1.00000
     96       0.5293      1.00000
     97       0.5643      1.00000
     98       0.6177      1.00000
     99       0.6229      1.00000
    100       0.6948      1.00000
    101       0.9313      1.00000
    102       0.9467      1.00000
    103       0.9653      1.00000
    104       0.9980      1.00000
    105       1.1178      1.00000
    106       1.1976      1.00000
    107       1.2297      1.00000
    108       1.4145      1.00000
    109       1.4768      1.00000
    110       1.5006      1.00000
    111       1.6599      1.00000
    112       1.8659      1.00000
    113       1.9161      1.00000
    114       2.3527      1.00000
    115       2.5198      1.00000
    116       2.5606      1.00000
    117       2.6058      1.00000
    118       2.6217      1.00000
    119       2.6448      1.00000
    120       2.6619      1.00000
    121       2.6765      1.00000
    122       2.7035      1.00000
    123       2.7259      1.00000
    124       2.7577      1.00000
    125       2.8058      1.00000
    126       2.8275      1.00000
    127       2.8467      1.00000
    128       2.8632      1.00000
    129       2.8785      1.00000
    130       2.9353      1.00000
    131       2.9660      1.00000
    132       2.9699      1.00000
    133       2.9775      1.00000
    134       2.9866      1.00000
    135       3.0036      1.00000
    136       3.0345      1.00000
    137       3.0431      1.00000
    138       3.0539      1.00000
    139       3.0666      1.00000
    140       3.0938      1.00000
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    142       3.1371      1.00000
    143       3.1546      1.00000
    144       3.1982      1.00000
    145       3.2251      1.00000
    146       3.2526      1.00000
    147       3.2751      1.00000
    148       3.3038      1.00000
    149       3.3170      1.00000
    150       3.3207      1.00000
    151       3.3481      1.00000
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    155       3.4041      1.00000
    156       3.4627      1.00000
    157       3.5013      1.00000
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    159       3.6008      1.00000
    160       3.6084      1.00000
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    162       4.3587      0.00000
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    166       4.7719      0.00000
    167       4.9262      0.00000
    168       5.0320      0.00000
    169       5.0893      0.00000
    170       5.1093      0.00000
    171       5.1209      0.00000
    172       5.1362      0.00000
    173       5.1813      0.00000
    174       5.2174      0.00000
    175       5.2387      0.00000
    176       5.2800      0.00000
    177       5.2880      0.00000
    178       5.3685      0.00000
    179       5.3731      0.00000
    180       5.3872      0.00000
    181       5.4434      0.00000
    182       5.4991      0.00000
    183       5.5880      0.00000
    184       5.6277      0.00000
    185       5.6410      0.00000
    186       5.7707      0.00000
    187       5.8369      0.00000
    188       5.8981      0.00000
    189       5.9843      0.00000
    190       6.0820      0.00000
    191       6.1392      0.00000
    192       6.1697      0.00000
    193       6.2889      0.00000
    194       6.3115      0.00000
    195       6.3279      0.00000
    196       6.3744      0.00000
    197       6.4079      0.00000
    198       6.4553      0.00000
    199       6.4717      0.00000
    200       6.4778      0.00000
    201       6.5485      0.00000
    202       6.5950      0.00000
    203       6.6258      0.00000
    204       6.6527      0.00000
    205       6.7220      0.00000
    206       6.7571      0.00000
    207       6.8075      0.00000
    208       6.8654      0.00000
    209       8.4604      0.00000
    210       8.6159      0.00000
    211       8.7538      0.00000
    212       8.8196      0.00000
    213       9.5228      0.00000
    214       9.8207      0.00000
    215       9.9087      0.00000
    216      10.0122      0.00000
    217      10.0712      0.00000
    218      10.0968      0.00000
    219      10.1387      0.00000
    220      10.1801      0.00000
    221      10.2041      0.00000
    222      10.2623      0.00000
    223      10.3395      0.00000
    224      10.3636      0.00000
    225      10.4019      0.00000
    226      10.4787      0.00000
    227      10.5527      0.00000
    228      10.5943      0.00000
    229      10.7081      0.00000
    230      10.7548      0.00000
    231      10.7665      0.00000
    232      10.8807      0.00000
    233      10.9280      0.00000
    234      11.0338      0.00000
    235      11.1579      0.00000
    236      11.2274      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5966      1.00000
      2     -12.4467      1.00000
      3     -12.2218      1.00000
      4     -12.0234      1.00000
      5     -11.9484      1.00000
      6     -11.9042      1.00000
      7     -11.7402      1.00000
      8     -11.6570      1.00000
      9     -11.5636      1.00000
     10     -11.4236      1.00000
     11     -11.4022      1.00000
     12     -11.3558      1.00000
     13     -11.2241      1.00000
     14     -11.1744      1.00000
     15     -11.1524      1.00000
     16     -11.0861      1.00000
     17      -8.8641      1.00000
     18      -8.8577      1.00000
     19      -8.8203      1.00000
     20      -8.7979      1.00000
     21      -8.7480      1.00000
     22      -8.7144      1.00000
     23      -8.6914      1.00000
     24      -8.6458      1.00000
     25      -8.5664      1.00000
     26      -8.5639      1.00000
     27      -8.5051      1.00000
     28      -8.3503      1.00000
     29      -8.2760      1.00000
     30      -8.1831      1.00000
     31      -8.1517      1.00000
     32      -8.0451      1.00000
     33      -3.6922      1.00000
     34      -3.6883      1.00000
     35      -3.6136      1.00000
     36      -3.5775      1.00000
     37      -3.4968      1.00000
     38      -3.4699      1.00000
     39      -3.3256      1.00000
     40      -3.2852      1.00000
     41      -3.1040      1.00000
     42      -3.0764      1.00000
     43      -3.0280      1.00000
     44      -2.9807      1.00000
     45      -2.8625      1.00000
     46      -2.8239      1.00000
     47      -2.7128      1.00000
     48      -2.6830      1.00000
     49      -2.6430      1.00000
     50      -2.5212      1.00000
     51      -2.4996      1.00000
     52      -2.3451      1.00000
     53      -2.2461      1.00000
     54      -2.0998      1.00000
     55      -1.8533      1.00000
     56      -1.8041      1.00000
     57      -1.6298      1.00000
     58      -1.5063      1.00000
     59      -1.4596      1.00000
     60      -1.4062      1.00000
     61      -1.2621      1.00000
     62      -1.2113      1.00000
     63      -1.1177      1.00000
     64      -1.0876      1.00000
     65      -1.0293      1.00000
     66      -0.9275      1.00000
     67      -0.8249      1.00000
     68      -0.7803      1.00000
     69      -0.7170      1.00000
     70      -0.6713      1.00000
     71      -0.6087      1.00000
     72      -0.5835      1.00000
     73      -0.5691      1.00000
     74      -0.5254      1.00000
     75      -0.4637      1.00000
     76      -0.4247      1.00000
     77      -0.3588      1.00000
     78      -0.2652      1.00000
     79      -0.1655      1.00000
     80      -0.1370      1.00000
     81      -0.0685      1.00000
     82       0.0090      1.00000
     83       0.1350      1.00000
     84       0.2066      1.00000
     85       0.2330      1.00000
     86       0.2678      1.00000
     87       0.2983      1.00000
     88       0.3408      1.00000
     89       0.3870      1.00000
     90       0.4534      1.00000
     91       0.4937      1.00000
     92       0.5450      1.00000
     93       0.5737      1.00000
     94       0.6414      1.00000
     95       0.6786      1.00000
     96       0.7095      1.00000
     97       0.7740      1.00000
     98       0.8502      1.00000
     99       0.8648      1.00000
    100       0.8995      1.00000
    101       0.9319      1.00000
    102       0.9745      1.00000
    103       1.0326      1.00000
    104       1.0598      1.00000
    105       1.1287      1.00000
    106       1.2264      1.00000
    107       1.3554      1.00000
    108       1.4704      1.00000
    109       1.5237      1.00000
    110       1.5982      1.00000
    111       1.6595      1.00000
    112       1.8435      1.00000
    113       1.8832      1.00000
    114       2.2768      1.00000
    115       2.4743      1.00000
    116       2.5227      1.00000
    117       2.5515      1.00000
    118       2.5852      1.00000
    119       2.5908      1.00000
    120       2.6076      1.00000
    121       2.6493      1.00000
    122       2.6686      1.00000
    123       2.6947      1.00000
    124       2.7059      1.00000
    125       2.7285      1.00000
    126       2.7595      1.00000
    127       2.7869      1.00000
    128       2.8133      1.00000
    129       2.8321      1.00000
    130       2.8530      1.00000
    131       2.8632      1.00000
    132       2.8896      1.00000
    133       2.9001      1.00000
    134       2.9178      1.00000
    135       2.9463      1.00000
    136       2.9694      1.00000
    137       2.9909      1.00000
    138       3.0042      1.00000
    139       3.0065      1.00000
    140       3.0414      1.00000
    141       3.0841      1.00000
    142       3.1013      1.00000
    143       3.1148      1.00000
    144       3.1572      1.00000
    145       3.1693      1.00000
    146       3.1827      1.00000
    147       3.2148      1.00000
    148       3.2424      1.00000
    149       3.2748      1.00000
    150       3.2823      1.00000
    151       3.3127      1.00000
    152       3.3345      1.00000
    153       3.3507      1.00000
    154       3.3715      1.00000
    155       3.3920      1.00000
    156       3.4046      1.00000
    157       3.4461      1.00000
    158       3.5414      1.00000
    159       3.5476      1.00000
    160       3.6623      1.00000
    161       3.8724      0.99184
    162       4.2426      0.00000
    163       4.2756      0.00000
    164       4.4354      0.00000
    165       4.7343      0.00000
    166       4.7909      0.00000
    167       4.8685      0.00000
    168       4.9688      0.00000
    169       5.0309      0.00000
    170       5.1288      0.00000
    171       5.1552      0.00000
    172       5.1781      0.00000
    173       5.2085      0.00000
    174       5.2161      0.00000
    175       5.2722      0.00000
    176       5.3057      0.00000
    177       5.3325      0.00000
    178       5.3991      0.00000
    179       5.4368      0.00000
    180       5.4710      0.00000
    181       5.5206      0.00000
    182       5.5793      0.00000
    183       5.6302      0.00000
    184       5.6732      0.00000
    185       5.7223      0.00000
    186       5.7508      0.00000
    187       5.8172      0.00000
    188       5.8493      0.00000
    189       5.9434      0.00000
    190       5.9743      0.00000
    191       5.9944      0.00000
    192       6.0358      0.00000
    193       6.1711      0.00000
    194       6.1958      0.00000
    195       6.2583      0.00000
    196       6.3121      0.00000
    197       6.3748      0.00000
    198       6.3862      0.00000
    199       6.4149      0.00000
    200       6.4627      0.00000
    201       6.5140      0.00000
    202       6.5653      0.00000
    203       6.6095      0.00000
    204       6.6995      0.00000
    205       6.7327      0.00000
    206       6.7781      0.00000
    207       6.8137      0.00000
    208       6.9774      0.00000
    209       8.4939      0.00000
    210       8.6722      0.00000
    211       8.7897      0.00000
    212       8.8604      0.00000
    213       9.6737      0.00000
    214       9.9119      0.00000
    215       9.9470      0.00000
    216       9.9884      0.00000
    217      10.0197      0.00000
    218      10.1126      0.00000
    219      10.1817      0.00000
    220      10.2350      0.00000
    221      10.2601      0.00000
    222      10.3457      0.00000
    223      10.3659      0.00000
    224      10.4356      0.00000
    225      10.4552      0.00000
    226      10.5109      0.00000
    227      10.5603      0.00000
    228      10.6080      0.00000
    229      10.6662      0.00000
    230      10.6849      0.00000
    231      10.7485      0.00000
    232      10.8494      0.00000
    233      10.8662      0.00000
    234      10.9316      0.00000
    235      11.0428      0.00000
    236      11.0965      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2381      1.00000
      2     -12.1100      1.00000
      3     -11.9280      1.00000
      4     -11.7595      1.00000
      5     -11.7545      1.00000
      6     -11.7297      1.00000
      7     -11.6938      1.00000
      8     -11.6807      1.00000
      9     -11.6276      1.00000
     10     -11.6137      1.00000
     11     -11.5590      1.00000
     12     -11.4717      1.00000
     13     -11.3195      1.00000
     14     -11.2720      1.00000
     15     -11.2308      1.00000
     16     -11.1951      1.00000
     17      -9.0379      1.00000
     18      -9.0199      1.00000
     19      -8.9825      1.00000
     20      -8.9757      1.00000
     21      -8.8922      1.00000
     22      -8.8617      1.00000
     23      -8.8373      1.00000
     24      -8.8161      1.00000
     25      -8.7387      1.00000
     26      -8.7111      1.00000
     27      -8.6352      1.00000
     28      -8.5806      1.00000
     29      -8.3974      1.00000
     30      -8.3164      1.00000
     31      -8.3040      1.00000
     32      -8.2124      1.00000
     33      -3.7443      1.00000
     34      -3.6247      1.00000
     35      -3.5944      1.00000
     36      -3.4325      1.00000
     37      -3.3476      1.00000
     38      -3.2972      1.00000
     39      -3.2389      1.00000
     40      -3.1951      1.00000
     41      -3.1016      1.00000
     42      -3.0387      1.00000
     43      -3.0271      1.00000
     44      -2.9478      1.00000
     45      -2.7804      1.00000
     46      -2.6979      1.00000
     47      -2.6556      1.00000
     48      -2.6040      1.00000
     49      -2.3189      1.00000
     50      -2.2964      1.00000
     51      -2.1401      1.00000
     52      -1.9913      1.00000
     53      -1.9695      1.00000
     54      -1.8553      1.00000
     55      -1.8247      1.00000
     56      -1.7564      1.00000
     57      -1.7280      1.00000
     58      -1.6486      1.00000
     59      -1.6255      1.00000
     60      -1.5812      1.00000
     61      -1.4678      1.00000
     62      -1.2980      1.00000
     63      -1.1811      1.00000
     64      -1.1028      1.00000
     65      -0.9543      1.00000
     66      -0.9114      1.00000
     67      -0.8787      1.00000
     68      -0.8571      1.00000
     69      -0.7503      1.00000
     70      -0.7314      1.00000
     71      -0.7041      1.00000
     72      -0.6671      1.00000
     73      -0.6096      1.00000
     74      -0.5354      1.00000
     75      -0.5094      1.00000
     76      -0.4610      1.00000
     77      -0.4124      1.00000
     78      -0.3502      1.00000
     79      -0.3033      1.00000
     80      -0.1604      1.00000
     81       0.0758      1.00000
     82       0.1939      1.00000
     83       0.2523      1.00000
     84       0.2781      1.00000
     85       0.3700      1.00000
     86       0.4517      1.00000
     87       0.5358      1.00000
     88       0.5791      1.00000
     89       0.6998      1.00000
     90       0.7125      1.00000
     91       0.7645      1.00000
     92       0.8012      1.00000
     93       0.8513      1.00000
     94       0.8680      1.00000
     95       0.9310      1.00000
     96       1.0233      1.00000
     97       1.0683      1.00000
     98       1.1077      1.00000
     99       1.1461      1.00000
    100       1.1710      1.00000
    101       1.1899      1.00000
    102       1.2034      1.00000
    103       1.2538      1.00000
    104       1.3412      1.00000
    105       1.3767      1.00000
    106       1.4365      1.00000
    107       1.5296      1.00000
    108       1.5749      1.00000
    109       1.5998      1.00000
    110       1.6484      1.00000
    111       1.7164      1.00000
    112       1.7463      1.00000
    113       1.8633      1.00000
    114       2.0785      1.00000
    115       2.3669      1.00000
    116       2.4513      1.00000
    117       2.4703      1.00000
    118       2.4794      1.00000
    119       2.4895      1.00000
    120       2.5408      1.00000
    121       2.5590      1.00000
    122       2.5776      1.00000
    123       2.5914      1.00000
    124       2.6158      1.00000
    125       2.6280      1.00000
    126       2.6414      1.00000
    127       2.6614      1.00000
    128       2.6790      1.00000
    129       2.7034      1.00000
    130       2.7110      1.00000
    131       2.7163      1.00000
    132       2.7434      1.00000
    133       2.7823      1.00000
    134       2.8117      1.00000
    135       2.8388      1.00000
    136       2.8505      1.00000
    137       2.8893      1.00000
    138       2.9144      1.00000
    139       2.9514      1.00000
    140       2.9655      1.00000
    141       3.0072      1.00000
    142       3.0465      1.00000
    143       3.0787      1.00000
    144       3.1180      1.00000
    145       3.1260      1.00000
    146       3.1463      1.00000
    147       3.1716      1.00000
    148       3.1940      1.00000
    149       3.1969      1.00000
    150       3.2070      1.00000
    151       3.2246      1.00000
    152       3.2441      1.00000
    153       3.2612      1.00000
    154       3.2815      1.00000
    155       3.3051      1.00000
    156       3.3563      1.00000
    157       3.3699      1.00000
    158       3.4243      1.00000
    159       3.4462      1.00000
    160       3.5535      1.00000
    161       3.8460      0.99918
    162       4.2617      0.00000
    163       4.2675      0.00000
    164       4.4622      0.00000
    165       4.6649      0.00000
    166       4.8477      0.00000
    167       4.8603      0.00000
    168       4.9483      0.00000
    169       5.0128      0.00000
    170       5.0225      0.00000
    171       5.0364      0.00000
    172       5.1057      0.00000
    173       5.1390      0.00000
    174       5.1924      0.00000
    175       5.2464      0.00000
    176       5.2558      0.00000
    177       5.2780      0.00000
    178       5.3216      0.00000
    179       5.3968      0.00000
    180       5.4113      0.00000
    181       5.4999      0.00000
    182       5.5419      0.00000
    183       5.6080      0.00000
    184       5.6485      0.00000
    185       5.6741      0.00000
    186       5.7124      0.00000
    187       5.7525      0.00000
    188       5.7715      0.00000
    189       5.8201      0.00000
    190       5.8441      0.00000
    191       5.8680      0.00000
    192       5.8958      0.00000
    193       6.2566      0.00000
    194       6.3415      0.00000
    195       6.3737      0.00000
    196       6.3900      0.00000
    197       6.4202      0.00000
    198       6.4696      0.00000
    199       6.5061      0.00000
    200       6.5422      0.00000
    201       6.5579      0.00000
    202       6.5882      0.00000
    203       6.6150      0.00000
    204       6.6616      0.00000
    205       6.6805      0.00000
    206       6.6944      0.00000
    207       6.7426      0.00000
    208       6.7848      0.00000
    209       8.5522      0.00000
    210       8.7666      0.00000
    211       8.8249      0.00000
    212       8.9004      0.00000
    213       9.9755      0.00000
    214      10.0232      0.00000
    215      10.0373      0.00000
    216      10.1475      0.00000
    217      10.1526      0.00000
    218      10.1774      0.00000
    219      10.2250      0.00000
    220      10.2998      0.00000
    221      10.3652      0.00000
    222      10.4518      0.00000
    223      10.4781      0.00000
    224      10.5067      0.00000
    225      10.5784      0.00000
    226      10.6478      0.00000
    227      10.7245      0.00000
    228      10.7759      0.00000
    229      10.8820      0.00000
    230      10.9378      0.00000
    231      10.9957      0.00000
    232      11.0390      0.00000
    233      11.0626      0.00000
    234      11.1342      0.00000
    235      11.1958      0.00000
    236      11.2717      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2383      1.00000
      2     -12.1107      1.00000
      3     -11.9291      1.00000
      4     -11.7597      1.00000
      5     -11.7530      1.00000
      6     -11.7302      1.00000
      7     -11.6942      1.00000
      8     -11.6774      1.00000
      9     -11.6278      1.00000
     10     -11.6101      1.00000
     11     -11.5596      1.00000
     12     -11.4722      1.00000
     13     -11.3195      1.00000
     14     -11.2761      1.00000
     15     -11.2305      1.00000
     16     -11.1954      1.00000
     17      -9.0419      1.00000
     18      -9.0223      1.00000
     19      -8.9843      1.00000
     20      -8.9663      1.00000
     21      -8.9113      1.00000
     22      -8.8525      1.00000
     23      -8.8289      1.00000
     24      -8.8137      1.00000
     25      -8.7570      1.00000
     26      -8.6987      1.00000
     27      -8.6273      1.00000
     28      -8.5884      1.00000
     29      -8.4072      1.00000
     30      -8.3070      1.00000
     31      -8.2989      1.00000
     32      -8.2116      1.00000
     33      -3.7410      1.00000
     34      -3.6294      1.00000
     35      -3.5881      1.00000
     36      -3.4359      1.00000
     37      -3.3496      1.00000
     38      -3.3003      1.00000
     39      -3.2389      1.00000
     40      -3.1954      1.00000
     41      -3.1032      1.00000
     42      -3.0403      1.00000
     43      -3.0238      1.00000
     44      -2.9488      1.00000
     45      -2.7758      1.00000
     46      -2.6923      1.00000
     47      -2.6714      1.00000
     48      -2.6039      1.00000
     49      -2.3310      1.00000
     50      -2.2959      1.00000
     51      -2.1433      1.00000
     52      -1.9927      1.00000
     53      -1.9654      1.00000
     54      -1.8502      1.00000
     55      -1.8154      1.00000
     56      -1.7659      1.00000
     57      -1.7256      1.00000
     58      -1.6384      1.00000
     59      -1.6245      1.00000
     60      -1.5828      1.00000
     61      -1.4595      1.00000
     62      -1.2914      1.00000
     63      -1.1750      1.00000
     64      -1.0961      1.00000
     65      -0.9567      1.00000
     66      -0.9229      1.00000
     67      -0.8810      1.00000
     68      -0.8578      1.00000
     69      -0.7456      1.00000
     70      -0.7349      1.00000
     71      -0.6947      1.00000
     72      -0.6708      1.00000
     73      -0.5847      1.00000
     74      -0.5459      1.00000
     75      -0.5093      1.00000
     76      -0.4641      1.00000
     77      -0.4236      1.00000
     78      -0.3524      1.00000
     79      -0.3116      1.00000
     80      -0.1696      1.00000
     81       0.0840      1.00000
     82       0.1796      1.00000
     83       0.2653      1.00000
     84       0.2824      1.00000
     85       0.3670      1.00000
     86       0.4671      1.00000
     87       0.5271      1.00000
     88       0.5764      1.00000
     89       0.6871      1.00000
     90       0.7180      1.00000
     91       0.7559      1.00000
     92       0.8042      1.00000
     93       0.8337      1.00000
     94       0.8775      1.00000
     95       0.9226      1.00000
     96       1.0116      1.00000
     97       1.0743      1.00000
     98       1.0991      1.00000
     99       1.1253      1.00000
    100       1.1695      1.00000
    101       1.1863      1.00000
    102       1.2033      1.00000
    103       1.2390      1.00000
    104       1.3520      1.00000
    105       1.3776      1.00000
    106       1.4220      1.00000
    107       1.5538      1.00000
    108       1.5907      1.00000
    109       1.6166      1.00000
    110       1.6615      1.00000
    111       1.7169      1.00000
    112       1.7466      1.00000
    113       1.9271      1.00000
    114       2.0379      1.00000
    115       2.3107      1.00000
    116       2.4459      1.00000
    117       2.4677      1.00000
    118       2.4966      1.00000
    119       2.5152      1.00000
    120       2.5403      1.00000
    121       2.5724      1.00000
    122       2.5751      1.00000
    123       2.5930      1.00000
    124       2.6150      1.00000
    125       2.6262      1.00000
    126       2.6565      1.00000
    127       2.6686      1.00000
    128       2.6907      1.00000
    129       2.7022      1.00000
    130       2.7039      1.00000
    131       2.7277      1.00000
    132       2.7699      1.00000
    133       2.7846      1.00000
    134       2.8055      1.00000
    135       2.8286      1.00000
    136       2.8505      1.00000
    137       2.8987      1.00000
    138       2.9257      1.00000
    139       2.9437      1.00000
    140       2.9599      1.00000
    141       3.0392      1.00000
    142       3.0672      1.00000
    143       3.0892      1.00000
    144       3.1118      1.00000
    145       3.1208      1.00000
    146       3.1527      1.00000
    147       3.1620      1.00000
    148       3.1769      1.00000
    149       3.2003      1.00000
    150       3.2088      1.00000
    151       3.2258      1.00000
    152       3.2453      1.00000
    153       3.2598      1.00000
    154       3.2683      1.00000
    155       3.3042      1.00000
    156       3.3272      1.00000
    157       3.3680      1.00000
    158       3.3775      1.00000
    159       3.4436      1.00000
    160       3.5546      1.00000
    161       3.7710      1.00000
    162       4.2656      0.00000
    163       4.3722      0.00000
    164       4.4645      0.00000
    165       4.6902      0.00000
    166       4.8462      0.00000
    167       4.8576      0.00000
    168       4.9451      0.00000
    169       5.0115      0.00000
    170       5.0178      0.00000
    171       5.0319      0.00000
    172       5.1203      0.00000
    173       5.1378      0.00000
    174       5.1675      0.00000
    175       5.2038      0.00000
    176       5.2462      0.00000
    177       5.2952      0.00000
    178       5.3405      0.00000
    179       5.3664      0.00000
    180       5.4177      0.00000
    181       5.4858      0.00000
    182       5.5509      0.00000
    183       5.5880      0.00000
    184       5.6481      0.00000
    185       5.6857      0.00000
    186       5.7110      0.00000
    187       5.7472      0.00000
    188       5.7785      0.00000
    189       5.8188      0.00000
    190       5.8494      0.00000
    191       5.8657      0.00000
    192       5.8985      0.00000
    193       6.2456      0.00000
    194       6.3323      0.00000
    195       6.3723      0.00000
    196       6.4043      0.00000
    197       6.4205      0.00000
    198       6.4819      0.00000
    199       6.5099      0.00000
    200       6.5422      0.00000
    201       6.5559      0.00000
    202       6.5851      0.00000
    203       6.6206      0.00000
    204       6.6581      0.00000
    205       6.6798      0.00000
    206       6.6933      0.00000
    207       6.7481      0.00000
    208       6.7856      0.00000
    209       8.5322      0.00000
    210       8.7661      0.00000
    211       8.8536      0.00000
    212       8.9008      0.00000
    213       9.9759      0.00000
    214      10.0213      0.00000
    215      10.0371      0.00000
    216      10.1462      0.00000
    217      10.1531      0.00000
    218      10.1739      0.00000
    219      10.2251      0.00000
    220      10.2890      0.00000
    221      10.3631      0.00000
    222      10.4481      0.00000
    223      10.4767      0.00000
    224      10.5077      0.00000
    225      10.5795      0.00000
    226      10.6491      0.00000
    227      10.7125      0.00000
    228      10.7866      0.00000
    229      10.8835      0.00000
    230      10.9443      0.00000
    231      10.9925      0.00000
    232      11.0463      0.00000
    233      11.0811      0.00000
    234      11.1285      0.00000
    235      11.2211      0.00000
    236      11.2871      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5967      1.00000
      2     -12.4470      1.00000
      3     -12.2222      1.00000
      4     -12.0232      1.00000
      5     -11.9484      1.00000
      6     -11.9037      1.00000
      7     -11.7389      1.00000
      8     -11.6571      1.00000
      9     -11.5629      1.00000
     10     -11.4236      1.00000
     11     -11.4013      1.00000
     12     -11.3560      1.00000
     13     -11.2211      1.00000
     14     -11.1737      1.00000
     15     -11.1584      1.00000
     16     -11.0863      1.00000
     17      -8.8632      1.00000
     18      -8.8534      1.00000
     19      -8.8247      1.00000
     20      -8.8147      1.00000
     21      -8.7544      1.00000
     22      -8.7153      1.00000
     23      -8.6819      1.00000
     24      -8.6475      1.00000
     25      -8.5652      1.00000
     26      -8.5493      1.00000
     27      -8.5080      1.00000
     28      -8.3545      1.00000
     29      -8.2861      1.00000
     30      -8.1838      1.00000
     31      -8.1313      1.00000
     32      -8.0444      1.00000
     33      -3.6911      1.00000
     34      -3.6834      1.00000
     35      -3.6132      1.00000
     36      -3.5796      1.00000
     37      -3.4896      1.00000
     38      -3.4672      1.00000
     39      -3.3377      1.00000
     40      -3.2887      1.00000
     41      -3.1120      1.00000
     42      -3.0810      1.00000
     43      -3.0335      1.00000
     44      -2.9813      1.00000
     45      -2.8738      1.00000
     46      -2.8232      1.00000
     47      -2.7225      1.00000
     48      -2.6828      1.00000
     49      -2.6391      1.00000
     50      -2.5172      1.00000
     51      -2.4948      1.00000
     52      -2.3400      1.00000
     53      -2.2436      1.00000
     54      -2.0985      1.00000
     55      -1.8520      1.00000
     56      -1.8002      1.00000
     57      -1.6297      1.00000
     58      -1.4981      1.00000
     59      -1.4454      1.00000
     60      -1.4014      1.00000
     61      -1.2680      1.00000
     62      -1.2114      1.00000
     63      -1.1220      1.00000
     64      -1.0886      1.00000
     65      -1.0117      1.00000
     66      -0.9330      1.00000
     67      -0.8228      1.00000
     68      -0.7831      1.00000
     69      -0.7123      1.00000
     70      -0.6759      1.00000
     71      -0.6005      1.00000
     72      -0.5974      1.00000
     73      -0.5694      1.00000
     74      -0.5281      1.00000
     75      -0.4401      1.00000
     76      -0.4116      1.00000
     77      -0.3607      1.00000
     78      -0.2843      1.00000
     79      -0.1847      1.00000
     80      -0.1487      1.00000
     81      -0.0627      1.00000
     82       0.0227      1.00000
     83       0.1403      1.00000
     84       0.1944      1.00000
     85       0.2419      1.00000
     86       0.2665      1.00000
     87       0.3036      1.00000
     88       0.3396      1.00000
     89       0.3876      1.00000
     90       0.4523      1.00000
     91       0.5135      1.00000
     92       0.5295      1.00000
     93       0.5660      1.00000
     94       0.6393      1.00000
     95       0.6676      1.00000
     96       0.7059      1.00000
     97       0.7714      1.00000
     98       0.8139      1.00000
     99       0.8661      1.00000
    100       0.8837      1.00000
    101       0.9210      1.00000
    102       0.9730      1.00000
    103       1.0223      1.00000
    104       1.0573      1.00000
    105       1.1220      1.00000
    106       1.2621      1.00000
    107       1.3552      1.00000
    108       1.4691      1.00000
    109       1.5498      1.00000
    110       1.6008      1.00000
    111       1.6594      1.00000
    112       1.8433      1.00000
    113       1.9365      1.00000
    114       2.1980      1.00000
    115       2.4642      1.00000
    116       2.5178      1.00000
    117       2.5588      1.00000
    118       2.5872      1.00000
    119       2.6062      1.00000
    120       2.6177      1.00000
    121       2.6570      1.00000
    122       2.6853      1.00000
    123       2.6931      1.00000
    124       2.6962      1.00000
    125       2.7365      1.00000
    126       2.7877      1.00000
    127       2.7990      1.00000
    128       2.8191      1.00000
    129       2.8291      1.00000
    130       2.8535      1.00000
    131       2.8594      1.00000
    132       2.8853      1.00000
    133       2.9078      1.00000
    134       2.9370      1.00000
    135       2.9676      1.00000
    136       2.9787      1.00000
    137       2.9971      1.00000
    138       3.0148      1.00000
    139       3.0349      1.00000
    140       3.0473      1.00000
    141       3.0814      1.00000
    142       3.1015      1.00000
    143       3.1204      1.00000
    144       3.1550      1.00000
    145       3.1692      1.00000
    146       3.1841      1.00000
    147       3.2081      1.00000
    148       3.2254      1.00000
    149       3.2493      1.00000
    150       3.2908      1.00000
    151       3.3164      1.00000
    152       3.3240      1.00000
    153       3.3488      1.00000
    154       3.3735      1.00000
    155       3.3929      1.00000
    156       3.4147      1.00000
    157       3.4463      1.00000
    158       3.5114      1.00000
    159       3.5390      1.00000
    160       3.6639      1.00000
    161       3.7030      1.00000
    162       4.2718      0.00000
    163       4.3984      0.00000
    164       4.4395      0.00000
    165       4.7593      0.00000
    166       4.7950      0.00000
    167       4.8692      0.00000
    168       4.9599      0.00000
    169       5.0292      0.00000
    170       5.1207      0.00000
    171       5.1605      0.00000
    172       5.1832      0.00000
    173       5.1989      0.00000
    174       5.2107      0.00000
    175       5.2383      0.00000
    176       5.3023      0.00000
    177       5.3603      0.00000
    178       5.4164      0.00000
    179       5.4288      0.00000
    180       5.4740      0.00000
    181       5.5533      0.00000
    182       5.5671      0.00000
    183       5.5860      0.00000
    184       5.6601      0.00000
    185       5.7230      0.00000
    186       5.7497      0.00000
    187       5.7716      0.00000
    188       5.8596      0.00000
    189       5.9057      0.00000
    190       5.9688      0.00000
    191       5.9941      0.00000
    192       6.0310      0.00000
    193       6.1661      0.00000
    194       6.1906      0.00000
    195       6.2590      0.00000
    196       6.3186      0.00000
    197       6.3818      0.00000
    198       6.3927      0.00000
    199       6.4174      0.00000
    200       6.4720      0.00000
    201       6.5196      0.00000
    202       6.5947      0.00000
    203       6.6062      0.00000
    204       6.7043      0.00000
    205       6.7272      0.00000
    206       6.7758      0.00000
    207       6.8133      0.00000
    208       6.9760      0.00000
    209       8.4982      0.00000
    210       8.6726      0.00000
    211       8.7886      0.00000
    212       8.8595      0.00000
    213       9.6722      0.00000
    214       9.9113      0.00000
    215       9.9442      0.00000
    216       9.9815      0.00000
    217      10.0161      0.00000
    218      10.1108      0.00000
    219      10.1821      0.00000
    220      10.2353      0.00000
    221      10.2615      0.00000
    222      10.3485      0.00000
    223      10.3659      0.00000
    224      10.4265      0.00000
    225      10.4597      0.00000
    226      10.5205      0.00000
    227      10.5636      0.00000
    228      10.6112      0.00000
    229      10.6663      0.00000
    230      10.6865      0.00000
    231      10.7569      0.00000
    232      10.8478      0.00000
    233      10.8760      0.00000
    234      10.9331      0.00000
    235      11.0364      0.00000
    236      11.1096      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.2844      1.00000
      2     -13.1141      1.00000
      3     -12.8498      1.00000
      4     -12.5145      1.00000
      5     -12.1309      1.00000
      6     -11.7430      1.00000
      7     -11.4307      1.00000
      8     -11.2822      1.00000
      9     -11.2434      1.00000
     10     -11.2365      1.00000
     11     -11.2064      1.00000
     12     -11.1902      1.00000
     13     -11.1714      1.00000
     14     -11.1464      1.00000
     15     -10.8609      1.00000
     16     -10.7356      1.00000
     17      -8.8201      1.00000
     18      -8.8122      1.00000
     19      -8.7946      1.00000
     20      -8.7607      1.00000
     21      -8.7425      1.00000
     22      -8.7034      1.00000
     23      -8.6770      1.00000
     24      -8.6651      1.00000
     25      -8.5393      1.00000
     26      -8.3367      1.00000
     27      -8.2938      1.00000
     28      -8.2093      1.00000
     29      -7.9966      1.00000
     30      -7.7020      1.00000
     31      -7.4816      1.00000
     32      -7.3976      1.00000
     33      -3.4962      1.00000
     34      -3.4923      1.00000
     35      -3.3962      1.00000
     36      -3.3839      1.00000
     37      -3.2951      1.00000
     38      -3.2855      1.00000
     39      -3.1662      1.00000
     40      -3.1107      1.00000
     41      -3.1001      1.00000
     42      -3.0766      1.00000
     43      -2.8435      1.00000
     44      -2.8009      1.00000
     45      -2.7860      1.00000
     46      -2.6076      1.00000
     47      -2.5517      1.00000
     48      -2.5264      1.00000
     49      -2.4272      1.00000
     50      -2.3923      1.00000
     51      -2.3071      1.00000
     52      -2.1471      1.00000
     53      -2.1272      1.00000
     54      -2.0108      1.00000
     55      -1.9810      1.00000
     56      -1.7727      1.00000
     57      -1.7408      1.00000
     58      -1.5882      1.00000
     59      -1.4151      1.00000
     60      -1.3985      1.00000
     61      -1.3879      1.00000
     62      -1.3408      1.00000
     63      -1.2630      1.00000
     64      -1.2451      1.00000
     65      -1.2368      1.00000
     66      -1.2269      1.00000
     67      -1.2077      1.00000
     68      -1.1788      1.00000
     69      -1.1748      1.00000
     70      -1.1399      1.00000
     71      -1.1223      1.00000
     72      -1.0756      1.00000
     73      -1.0497      1.00000
     74      -0.7650      1.00000
     75      -0.7377      1.00000
     76      -0.5649      1.00000
     77      -0.5131      1.00000
     78      -0.3662      1.00000
     79      -0.3424      1.00000
     80      -0.3238      1.00000
     81      -0.2778      1.00000
     82      -0.2588      1.00000
     83      -0.1978      1.00000
     84      -0.1962      1.00000
     85      -0.1084      1.00000
     86      -0.0947      1.00000
     87      -0.0714      1.00000
     88       0.0933      1.00000
     89       0.1028      1.00000
     90       0.1689      1.00000
     91       0.2019      1.00000
     92       0.2079      1.00000
     93       0.2496      1.00000
     94       0.2578      1.00000
     95       0.3420      1.00000
     96       0.3796      1.00000
     97       0.4024      1.00000
     98       0.4521      1.00000
     99       0.6405      1.00000
    100       0.6484      1.00000
    101       0.6819      1.00000
    102       0.7704      1.00000
    103       0.7976      1.00000
    104       0.8369      1.00000
    105       0.8686      1.00000
    106       0.8946      1.00000
    107       0.9967      1.00000
    108       1.0511      1.00000
    109       1.3857      1.00000
    110       1.4189      1.00000
    111       1.4647      1.00000
    112       1.4908      1.00000
    113       2.4463      1.00000
    114       2.4792      1.00000
    115       2.5178      1.00000
    116       2.5288      1.00000
    117       2.5371      1.00000
    118       2.6747      1.00000
    119       2.6913      1.00000
    120       2.7456      1.00000
    121       2.7847      1.00000
    122       2.8072      1.00000
    123       2.8856      1.00000
    124       2.8944      1.00000
    125       2.9301      1.00000
    126       2.9498      1.00000
    127       2.9796      1.00000
    128       2.9899      1.00000
    129       3.0038      1.00000
    130       3.0054      1.00000
    131       3.0356      1.00000
    132       3.0529      1.00000
    133       3.0559      1.00000
    134       3.0633      1.00000
    135       3.0837      1.00000
    136       3.0855      1.00000
    137       3.1087      1.00000
    138       3.1183      1.00000
    139       3.1215      1.00000
    140       3.1406      1.00000
    141       3.1483      1.00000
    142       3.1494      1.00000
    143       3.1629      1.00000
    144       3.1932      1.00000
    145       3.2084      1.00000
    146       3.2367      1.00000
    147       3.2426      1.00000
    148       3.2872      1.00000
    149       3.3145      1.00000
    150       3.3323      1.00000
    151       3.3610      1.00000
    152       3.3966      1.00000
    153       3.4053      1.00000
    154       3.4247      1.00000
    155       3.4745      1.00000
    156       3.5291      1.00000
    157       3.5496      1.00000
    158       3.6352      1.00000
    159       3.6671      1.00000
    160       4.0129      0.05789
    161       4.2187      0.00000
    162       4.4906      0.00000
    163       4.5552      0.00000
    164       4.6147      0.00000
    165       4.6758      0.00000
    166       4.8375      0.00000
    167       4.8507      0.00000
    168       4.8738      0.00000
    169       4.9312      0.00000
    170       4.9593      0.00000
    171       4.9738      0.00000
    172       4.9993      0.00000
    173       5.0809      0.00000
    174       5.1710      0.00000
    175       5.2087      0.00000
    176       5.2991      0.00000
    177       5.3644      0.00000
    178       5.3884      0.00000
    179       5.5044      0.00000
    180       5.7986      0.00000
    181       5.8405      0.00000
    182       6.1426      0.00000
    183       6.1546      0.00000
    184       6.1912      0.00000
    185       6.2023      0.00000
    186       6.2200      0.00000
    187       6.2585      0.00000
    188       6.3198      0.00000
    189       6.3988      0.00000
    190       6.4247      0.00000
    191       6.4591      0.00000
    192       6.4703      0.00000
    193       6.5348      0.00000
    194       6.5761      0.00000
    195       6.6128      0.00000
    196       6.6480      0.00000
    197       6.6812      0.00000
    198       6.7049      0.00000
    199       6.7125      0.00000
    200       6.7751      0.00000
    201       6.8556      0.00000
    202       6.9229      0.00000
    203       6.9295      0.00000
    204       6.9891      0.00000
    205       7.0833      0.00000
    206       7.1853      0.00000
    207       7.2263      0.00000
    208       7.2583      0.00000
    209       8.2925      0.00000
    210       8.8506      0.00000
    211       9.0099      0.00000
    212       9.0339      0.00000
    213       9.6170      0.00000
    214       9.8682      0.00000
    215       9.8991      0.00000
    216       9.9650      0.00000
    217      10.1427      0.00000
    218      10.2533      0.00000
    219      10.2773      0.00000
    220      10.3240      0.00000
    221      10.3782      0.00000
    222      10.4864      0.00000
    223      10.5861      0.00000
    224      10.6785      0.00000
    225      10.7814      0.00000
    226      10.8244      0.00000
    227      10.8387      0.00000
    228      10.9279      0.00000
    229      11.0562      0.00000
    230      11.1097      0.00000
    231      11.1977      0.00000
    232      11.2894      0.00000
    233      11.5410      0.00000
    234      11.6966      0.00000
    235      11.7754      0.00000
    236      11.8421      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1398      1.00000
      2     -12.9729      1.00000
      3     -12.7147      1.00000
      4     -12.3892      1.00000
      5     -12.0207      1.00000
      6     -11.6541      1.00000
      7     -11.5222      1.00000
      8     -11.4402      1.00000
      9     -11.3685      1.00000
     10     -11.3325      1.00000
     11     -11.2539      1.00000
     12     -11.2360      1.00000
     13     -11.2183      1.00000
     14     -11.2102      1.00000
     15     -10.9591      1.00000
     16     -10.8405      1.00000
     17      -8.8014      1.00000
     18      -8.7926      1.00000
     19      -8.7605      1.00000
     20      -8.7459      1.00000
     21      -8.7274      1.00000
     22      -8.7134      1.00000
     23      -8.6894      1.00000
     24      -8.6196      1.00000
     25      -8.5139      1.00000
     26      -8.3731      1.00000
     27      -8.2710      1.00000
     28      -8.1720      1.00000
     29      -8.0910      1.00000
     30      -7.8552      1.00000
     31      -7.6491      1.00000
     32      -7.5694      1.00000
     33      -3.7837      1.00000
     34      -3.7804      1.00000
     35      -3.5929      1.00000
     36      -3.5719      1.00000
     37      -3.4070      1.00000
     38      -3.2971      1.00000
     39      -3.2262      1.00000
     40      -3.1767      1.00000
     41      -3.0653      1.00000
     42      -3.0057      1.00000
     43      -2.8709      1.00000
     44      -2.7860      1.00000
     45      -2.7288      1.00000
     46      -2.6348      1.00000
     47      -2.4976      1.00000
     48      -2.4321      1.00000
     49      -2.3243      1.00000
     50      -2.2745      1.00000
     51      -2.2457      1.00000
     52      -2.2140      1.00000
     53      -2.1862      1.00000
     54      -2.1651      1.00000
     55      -1.9690      1.00000
     56      -1.8763      1.00000
     57      -1.8153      1.00000
     58      -1.7837      1.00000
     59      -1.7295      1.00000
     60      -1.6867      1.00000
     61      -1.6366      1.00000
     62      -1.6032      1.00000
     63      -1.3973      1.00000
     64      -1.3406      1.00000
     65      -1.2618      1.00000
     66      -1.2279      1.00000
     67      -1.1935      1.00000
     68      -0.8895      1.00000
     69      -0.7938      1.00000
     70      -0.7320      1.00000
     71      -0.6682      1.00000
     72      -0.6531      1.00000
     73      -0.6395      1.00000
     74      -0.6061      1.00000
     75      -0.5226      1.00000
     76      -0.4432      1.00000
     77      -0.4358      1.00000
     78      -0.3488      1.00000
     79      -0.3202      1.00000
     80      -0.2034      1.00000
     81      -0.1644      1.00000
     82      -0.1115      1.00000
     83      -0.0439      1.00000
     84      -0.0121      1.00000
     85       0.0004      1.00000
     86       0.0497      1.00000
     87       0.0615      1.00000
     88       0.0887      1.00000
     89       0.1396      1.00000
     90       0.1570      1.00000
     91       0.1844      1.00000
     92       0.2069      1.00000
     93       0.2755      1.00000
     94       0.2859      1.00000
     95       0.3256      1.00000
     96       0.4573      1.00000
     97       0.4965      1.00000
     98       0.6452      1.00000
     99       0.6506      1.00000
    100       0.6922      1.00000
    101       0.7373      1.00000
    102       0.7565      1.00000
    103       0.8039      1.00000
    104       0.8497      1.00000
    105       0.8949      1.00000
    106       1.1168      1.00000
    107       1.2909      1.00000
    108       1.3361      1.00000
    109       1.4747      1.00000
    110       1.5240      1.00000
    111       1.7065      1.00000
    112       1.8434      1.00000
    113       2.5155      1.00000
    114       2.6308      1.00000
    115       2.6666      1.00000
    116       2.6729      1.00000
    117       2.6916      1.00000
    118       2.7045      1.00000
    119       2.7224      1.00000
    120       2.7284      1.00000
    121       2.7816      1.00000
    122       2.8279      1.00000
    123       2.8332      1.00000
    124       2.8454      1.00000
    125       2.8685      1.00000
    126       2.9030      1.00000
    127       2.9273      1.00000
    128       2.9341      1.00000
    129       2.9410      1.00000
    130       2.9822      1.00000
    131       2.9907      1.00000
    132       3.0015      1.00000
    133       3.0170      1.00000
    134       3.0294      1.00000
    135       3.0453      1.00000
    136       3.0661      1.00000
    137       3.0870      1.00000
    138       3.0985      1.00000
    139       3.1103      1.00000
    140       3.1243      1.00000
    141       3.1558      1.00000
    142       3.1695      1.00000
    143       3.1867      1.00000
    144       3.2139      1.00000
    145       3.2372      1.00000
    146       3.2512      1.00000
    147       3.2722      1.00000
    148       3.2838      1.00000
    149       3.2930      1.00000
    150       3.3135      1.00000
    151       3.3249      1.00000
    152       3.3360      1.00000
    153       3.3793      1.00000
    154       3.4269      1.00000
    155       3.4493      1.00000
    156       3.4873      1.00000
    157       3.5472      1.00000
    158       3.5868      1.00000
    159       3.6801      1.00000
    160       4.0091      0.07135
    161       4.4501      0.00000
    162       4.4747      0.00000
    163       4.5262      0.00000
    164       4.6203      0.00000
    165       4.6397      0.00000
    166       4.8006      0.00000
    167       4.8608      0.00000
    168       4.9274      0.00000
    169       4.9587      0.00000
    170       5.0369      0.00000
    171       5.0486      0.00000
    172       5.0747      0.00000
    173       5.1148      0.00000
    174       5.1788      0.00000
    175       5.2917      0.00000
    176       5.3214      0.00000
    177       5.3629      0.00000
    178       5.4461      0.00000
    179       5.5892      0.00000
    180       5.6534      0.00000
    181       5.8016      0.00000
    182       5.8805      0.00000
    183       5.9959      0.00000
    184       6.0828      0.00000
    185       6.1369      0.00000
    186       6.1508      0.00000
    187       6.2228      0.00000
    188       6.2600      0.00000
    189       6.2729      0.00000
    190       6.3108      0.00000
    191       6.4076      0.00000
    192       6.4186      0.00000
    193       6.4292      0.00000
    194       6.4454      0.00000
    195       6.4955      0.00000
    196       6.5239      0.00000
    197       6.5771      0.00000
    198       6.5888      0.00000
    199       6.6028      0.00000
    200       6.6509      0.00000
    201       6.6771      0.00000
    202       6.6881      0.00000
    203       6.7045      0.00000
    204       6.7636      0.00000
    205       6.8068      0.00000
    206       6.8346      0.00000
    207       6.9149      0.00000
    208       7.0261      0.00000
    209       8.4535      0.00000
    210       8.9604      0.00000
    211       9.2976      0.00000
    212       9.3559      0.00000
    213       9.6575      0.00000
    214      10.0141      0.00000
    215      10.1458      0.00000
    216      10.2352      0.00000
    217      10.2749      0.00000
    218      10.2827      0.00000
    219      10.3456      0.00000
    220      10.3949      0.00000
    221      10.4444      0.00000
    222      10.4969      0.00000
    223      10.5882      0.00000
    224      10.7006      0.00000
    225      10.7219      0.00000
    226      10.8443      0.00000
    227      10.9288      0.00000
    228      10.9933      0.00000
    229      11.0092      0.00000
    230      11.0498      0.00000
    231      11.0699      0.00000
    232      11.1460      0.00000
    233      11.2505      0.00000
    234      11.2908      0.00000
    235      11.3819      0.00000
    236      11.4672      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.7286      1.00000
      2     -12.5731      1.00000
      3     -12.3364      1.00000
      4     -12.1296      1.00000
      5     -12.0457      1.00000
      6     -11.9981      1.00000
      7     -11.8088      1.00000
      8     -11.7284      1.00000
      9     -11.5934      1.00000
     10     -11.4324      1.00000
     11     -11.3865      1.00000
     12     -11.2335      1.00000
     13     -11.2127      1.00000
     14     -11.1470      1.00000
     15     -11.0862      1.00000
     16     -11.0114      1.00000
     17      -8.7173      1.00000
     18      -8.7100      1.00000
     19      -8.6993      1.00000
     20      -8.6775      1.00000
     21      -8.6585      1.00000
     22      -8.6282      1.00000
     23      -8.5987      1.00000
     24      -8.5724      1.00000
     25      -8.5508      1.00000
     26      -8.5024      1.00000
     27      -8.3997      1.00000
     28      -8.2491      1.00000
     29      -8.1805      1.00000
     30      -8.0864      1.00000
     31      -7.9482      1.00000
     32      -7.8334      1.00000
     33      -3.7576      1.00000
     34      -3.7534      1.00000
     35      -3.5910      1.00000
     36      -3.5745      1.00000
     37      -3.4667      1.00000
     38      -3.4324      1.00000
     39      -3.3668      1.00000
     40      -3.3193      1.00000
     41      -3.3105      1.00000
     42      -3.3067      1.00000
     43      -3.2130      1.00000
     44      -3.1490      1.00000
     45      -3.0574      1.00000
     46      -2.9717      1.00000
     47      -2.9097      1.00000
     48      -2.8191      1.00000
     49      -2.6511      1.00000
     50      -2.5028      1.00000
     51      -2.4358      1.00000
     52      -2.3888      1.00000
     53      -2.3317      1.00000
     54      -2.2159      1.00000
     55      -1.9139      1.00000
     56      -1.7599      1.00000
     57      -1.6443      1.00000
     58      -1.5923      1.00000
     59      -1.5294      1.00000
     60      -1.2902      1.00000
     61      -1.1894      1.00000
     62      -1.1529      1.00000
     63      -1.0755      1.00000
     64      -1.0216      1.00000
     65      -0.9466      1.00000
     66      -0.9388      1.00000
     67      -0.7562      1.00000
     68      -0.7089      1.00000
     69      -0.6883      1.00000
     70      -0.6597      1.00000
     71      -0.5440      1.00000
     72      -0.4781      1.00000
     73      -0.4581      1.00000
     74      -0.3139      1.00000
     75      -0.2838      1.00000
     76      -0.2645      1.00000
     77      -0.2348      1.00000
     78      -0.2286      1.00000
     79      -0.1131      1.00000
     80      -0.1014      1.00000
     81      -0.0695      1.00000
     82      -0.0108      1.00000
     83       0.0105      1.00000
     84       0.0517      1.00000
     85       0.0826      1.00000
     86       0.1212      1.00000
     87       0.1599      1.00000
     88       0.2318      1.00000
     89       0.2551      1.00000
     90       0.2857      1.00000
     91       0.3427      1.00000
     92       0.3865      1.00000
     93       0.4137      1.00000
     94       0.4462      1.00000
     95       0.5043      1.00000
     96       0.6571      1.00000
     97       0.6747      1.00000
     98       0.7636      1.00000
     99       0.7969      1.00000
    100       0.8384      1.00000
    101       0.8746      1.00000
    102       0.9411      1.00000
    103       0.9768      1.00000
    104       1.0049      1.00000
    105       1.1362      1.00000
    106       1.1846      1.00000
    107       1.3589      1.00000
    108       1.4396      1.00000
    109       1.5126      1.00000
    110       1.6537      1.00000
    111       1.7806      1.00000
    112       1.8549      1.00000
    113       2.5170      1.00000
    114       2.5354      1.00000
    115       2.5665      1.00000
    116       2.5737      1.00000
    117       2.5967      1.00000
    118       2.6237      1.00000
    119       2.6521      1.00000
    120       2.6586      1.00000
    121       2.7288      1.00000
    122       2.7652      1.00000
    123       2.8259      1.00000
    124       2.8439      1.00000
    125       2.8622      1.00000
    126       2.9117      1.00000
    127       2.9296      1.00000
    128       2.9574      1.00000
    129       2.9740      1.00000
    130       2.9790      1.00000
    131       2.9884      1.00000
    132       3.0102      1.00000
    133       3.0284      1.00000
    134       3.0541      1.00000
    135       3.0695      1.00000
    136       3.0757      1.00000
    137       3.0855      1.00000
    138       3.0948      1.00000
    139       3.1181      1.00000
    140       3.1357      1.00000
    141       3.1519      1.00000
    142       3.1724      1.00000
    143       3.1847      1.00000
    144       3.1953      1.00000
    145       3.2274      1.00000
    146       3.2781      1.00000
    147       3.3316      1.00000
    148       3.3540      1.00000
    149       3.3706      1.00000
    150       3.3920      1.00000
    151       3.4060      1.00000
    152       3.4078      1.00000
    153       3.4282      1.00000
    154       3.4387      1.00000
    155       3.4954      1.00000
    156       3.5207      1.00000
    157       3.5750      1.00000
    158       3.7023      1.00000
    159       3.7547      1.00000
    160       4.1149      0.00000
    161       4.3116      0.00000
    162       4.3801      0.00000
    163       4.6968      0.00000
    164       4.7975      0.00000
    165       4.8733      0.00000
    166       4.9235      0.00000
    167       4.9290      0.00000
    168       5.0033      0.00000
    169       5.0312      0.00000
    170       5.1221      0.00000
    171       5.1423      0.00000
    172       5.1918      0.00000
    173       5.2166      0.00000
    174       5.2429      0.00000
    175       5.2614      0.00000
    176       5.2893      0.00000
    177       5.3185      0.00000
    178       5.3529      0.00000
    179       5.4696      0.00000
    180       5.4920      0.00000
    181       5.4994      0.00000
    182       5.5244      0.00000
    183       5.5613      0.00000
    184       5.6746      0.00000
    185       5.7552      0.00000
    186       5.7814      0.00000
    187       5.9067      0.00000
    188       5.9255      0.00000
    189       5.9483      0.00000
    190       5.9694      0.00000
    191       6.1250      0.00000
    192       6.1332      0.00000
    193       6.2484      0.00000
    194       6.2631      0.00000
    195       6.3088      0.00000
    196       6.4178      0.00000
    197       6.4467      0.00000
    198       6.4749      0.00000
    199       6.5181      0.00000
    200       6.5647      0.00000
    201       6.6573      0.00000
    202       6.6807      0.00000
    203       6.7271      0.00000
    204       6.7890      0.00000
    205       6.8647      0.00000
    206       6.8903      0.00000
    207       6.9892      0.00000
    208       7.0719      0.00000
    209       8.7236      0.00000
    210       9.0689      0.00000
    211       9.4860      0.00000
    212       9.6573      0.00000
    213       9.8589      0.00000
    214       9.9330      0.00000
    215       9.9411      0.00000
    216       9.9838      0.00000
    217      10.0703      0.00000
    218      10.2326      0.00000
    219      10.2627      0.00000
    220      10.2935      0.00000
    221      10.3156      0.00000
    222      10.3248      0.00000
    223      10.3987      0.00000
    224      10.4424      0.00000
    225      10.4747      0.00000
    226      10.5681      0.00000
    227      10.6019      0.00000
    228      10.6785      0.00000
    229      10.7153      0.00000
    230      10.7544      0.00000
    231      10.7852      0.00000
    232      10.8303      0.00000
    233      10.9184      0.00000
    234      11.0771      0.00000
    235      11.1856      0.00000
    236      11.2129      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -13.1398      1.00000
      2     -12.9728      1.00000
      3     -12.7145      1.00000
      4     -12.3886      1.00000
      5     -12.0193      1.00000
      6     -11.6510      1.00000
      7     -11.5232      1.00000
      8     -11.4427      1.00000
      9     -11.3638      1.00000
     10     -11.3380      1.00000
     11     -11.2559      1.00000
     12     -11.2346      1.00000
     13     -11.2196      1.00000
     14     -11.2112      1.00000
     15     -10.9525      1.00000
     16     -10.8361      1.00000
     17      -8.8002      1.00000
     18      -8.7843      1.00000
     19      -8.7301      1.00000
     20      -8.7270      1.00000
     21      -8.7145      1.00000
     22      -8.6789      1.00000
     23      -8.6388      1.00000
     24      -8.6303      1.00000
     25      -8.5706      1.00000
     26      -8.3838      1.00000
     27      -8.3038      1.00000
     28      -8.1782      1.00000
     29      -8.1306      1.00000
     30      -7.8743      1.00000
     31      -7.6813      1.00000
     32      -7.6031      1.00000
     33      -3.5425      1.00000
     34      -3.5351      1.00000
     35      -3.4481      1.00000
     36      -3.4454      1.00000
     37      -3.3291      1.00000
     38      -3.3069      1.00000
     39      -3.2538      1.00000
     40      -3.2383      1.00000
     41      -3.1724      1.00000
     42      -3.1684      1.00000
     43      -2.9570      1.00000
     44      -2.9271      1.00000
     45      -2.8521      1.00000
     46      -2.6830      1.00000
     47      -2.6585      1.00000
     48      -2.5654      1.00000
     49      -2.5486      1.00000
     50      -2.3840      1.00000
     51      -2.3141      1.00000
     52      -2.2878      1.00000
     53      -2.1385      1.00000
     54      -2.1235      1.00000
     55      -2.0579      1.00000
     56      -1.9840      1.00000
     57      -1.8217      1.00000
     58      -1.7296      1.00000
     59      -1.6283      1.00000
     60      -1.6137      1.00000
     61      -1.4634      1.00000
     62      -1.4438      1.00000
     63      -1.2150      1.00000
     64      -1.1100      1.00000
     65      -1.0890      1.00000
     66      -1.0534      1.00000
     67      -0.9655      1.00000
     68      -0.8853      1.00000
     69      -0.8401      1.00000
     70      -0.7134      1.00000
     71      -0.7007      1.00000
     72      -0.6825      1.00000
     73      -0.6535      1.00000
     74      -0.5677      1.00000
     75      -0.5356      1.00000
     76      -0.5009      1.00000
     77      -0.4356      1.00000
     78      -0.4014      1.00000
     79      -0.3816      1.00000
     80      -0.3618      1.00000
     81      -0.3030      1.00000
     82      -0.2832      1.00000
     83      -0.0972      1.00000
     84      -0.0542      1.00000
     85      -0.0346      1.00000
     86      -0.0062      1.00000
     87       0.0270      1.00000
     88       0.0493      1.00000
     89       0.0720      1.00000
     90       0.1352      1.00000
     91       0.2266      1.00000
     92       0.2432      1.00000
     93       0.2767      1.00000
     94       0.3321      1.00000
     95       0.3846      1.00000
     96       0.4260      1.00000
     97       0.5338      1.00000
     98       0.6300      1.00000
     99       0.6680      1.00000
    100       0.7911      1.00000
    101       0.7990      1.00000
    102       0.8276      1.00000
    103       0.8375      1.00000
    104       0.8707      1.00000
    105       0.9623      1.00000
    106       1.2113      1.00000
    107       1.4025      1.00000
    108       1.4374      1.00000
    109       1.4996      1.00000
    110       1.5261      1.00000
    111       1.7108      1.00000
    112       1.7955      1.00000
    113       2.5040      1.00000
    114       2.5142      1.00000
    115       2.5704      1.00000
    116       2.6522      1.00000
    117       2.6661      1.00000
    118       2.6762      1.00000
    119       2.7056      1.00000
    120       2.7273      1.00000
    121       2.7621      1.00000
    122       2.8128      1.00000
    123       2.8363      1.00000
    124       2.8479      1.00000
    125       2.8666      1.00000
    126       2.8884      1.00000
    127       2.9517      1.00000
    128       2.9558      1.00000
    129       2.9749      1.00000
    130       2.9796      1.00000
    131       2.9938      1.00000
    132       2.9967      1.00000
    133       3.0266      1.00000
    134       3.0297      1.00000
    135       3.0510      1.00000
    136       3.0579      1.00000
    137       3.0897      1.00000
    138       3.1063      1.00000
    139       3.1210      1.00000
    140       3.1331      1.00000
    141       3.1507      1.00000
    142       3.1592      1.00000
    143       3.1692      1.00000
    144       3.1889      1.00000
    145       3.2140      1.00000
    146       3.2215      1.00000
    147       3.2304      1.00000
    148       3.2620      1.00000
    149       3.2789      1.00000
    150       3.3105      1.00000
    151       3.3451      1.00000
    152       3.3824      1.00000
    153       3.4043      1.00000
    154       3.4377      1.00000
    155       3.4867      1.00000
    156       3.5052      1.00000
    157       3.5204      1.00000
    158       3.5853      1.00000
    159       3.6730      1.00000
    160       4.0487      0.00486
    161       4.4149      0.00000
    162       4.4478      0.00000
    163       4.5463      0.00000
    164       4.5550      0.00000
    165       4.6983      0.00000
    166       4.8398      0.00000
    167       4.8692      0.00000
    168       4.8888      0.00000
    169       4.9381      0.00000
    170       4.9549      0.00000
    171       5.0246      0.00000
    172       5.0426      0.00000
    173       5.0994      0.00000
    174       5.1757      0.00000
    175       5.2186      0.00000
    176       5.2600      0.00000
    177       5.3235      0.00000
    178       5.4056      0.00000
    179       5.6068      0.00000
    180       5.6186      0.00000
    181       5.7209      0.00000
    182       5.8703      0.00000
    183       5.9050      0.00000
    184       5.9255      0.00000
    185       5.9947      0.00000
    186       6.1255      0.00000
    187       6.1839      0.00000
    188       6.1996      0.00000
    189       6.2782      0.00000
    190       6.3097      0.00000
    191       6.3634      0.00000
    192       6.3884      0.00000
    193       6.4069      0.00000
    194       6.4411      0.00000
    195       6.4650      0.00000
    196       6.4861      0.00000
    197       6.5674      0.00000
    198       6.6255      0.00000
    199       6.6819      0.00000
    200       6.7329      0.00000
    201       6.7878      0.00000
    202       6.8090      0.00000
    203       6.8840      0.00000
    204       7.0105      0.00000
    205       7.0434      0.00000
    206       7.0608      0.00000
    207       7.1245      0.00000
    208       7.1506      0.00000
    209       8.4034      0.00000
    210       8.8369      0.00000
    211       8.9642      0.00000
    212       9.0038      0.00000
    213       9.5524      0.00000
    214       9.9964      0.00000
    215      10.1818      0.00000
    216      10.2218      0.00000
    217      10.2610      0.00000
    218      10.2742      0.00000
    219      10.3788      0.00000
    220      10.4454      0.00000
    221      10.4505      0.00000
    222      10.4959      0.00000
    223      10.6420      0.00000
    224      10.6548      0.00000
    225      10.7043      0.00000
    226      10.7519      0.00000
    227      10.8409      0.00000
    228      10.8667      0.00000
    229      10.8837      0.00000
    230      11.0049      0.00000
    231      11.0571      0.00000
    232      11.0755      0.00000
    233      11.0867      0.00000
    234      11.3173      0.00000
    235      11.3374      0.00000
    236      11.3837      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9986      1.00000
      2     -12.8353      1.00000
      3     -12.5841      1.00000
      4     -12.2699      1.00000
      5     -11.9185      1.00000
      6     -11.5764      1.00000
      7     -11.4689      1.00000
      8     -11.4634      1.00000
      9     -11.4176      1.00000
     10     -11.4045      1.00000
     11     -11.3665      1.00000
     12     -11.3559      1.00000
     13     -11.3038      1.00000
     14     -11.2094      1.00000
     15     -11.0550      1.00000
     16     -10.9324      1.00000
     17      -8.8261      1.00000
     18      -8.8177      1.00000
     19      -8.8073      1.00000
     20      -8.7983      1.00000
     21      -8.7758      1.00000
     22      -8.7306      1.00000
     23      -8.6323      1.00000
     24      -8.5879      1.00000
     25      -8.5348      1.00000
     26      -8.4620      1.00000
     27      -8.3172      1.00000
     28      -8.2479      1.00000
     29      -8.1653      1.00000
     30      -8.0298      1.00000
     31      -7.8402      1.00000
     32      -7.7494      1.00000
     33      -3.6909      1.00000
     34      -3.6873      1.00000
     35      -3.5697      1.00000
     36      -3.5520      1.00000
     37      -3.4567      1.00000
     38      -3.4391      1.00000
     39      -3.3301      1.00000
     40      -3.2719      1.00000
     41      -3.0851      1.00000
     42      -3.0532      1.00000
     43      -2.9024      1.00000
     44      -2.7618      1.00000
     45      -2.6934      1.00000
     46      -2.6324      1.00000
     47      -2.5101      1.00000
     48      -2.4352      1.00000
     49      -2.3798      1.00000
     50      -2.3466      1.00000
     51      -2.2494      1.00000
     52      -2.2008      1.00000
     53      -2.1869      1.00000
     54      -2.0961      1.00000
     55      -2.0421      1.00000
     56      -2.0171      1.00000
     57      -1.9229      1.00000
     58      -1.8128      1.00000
     59      -1.7034      1.00000
     60      -1.5627      1.00000
     61      -1.4901      1.00000
     62      -1.4757      1.00000
     63      -1.3512      1.00000
     64      -1.2557      1.00000
     65      -1.2467      1.00000
     66      -1.1166      1.00000
     67      -1.0447      1.00000
     68      -0.8426      1.00000
     69      -0.7707      1.00000
     70      -0.7352      1.00000
     71      -0.7027      1.00000
     72      -0.6288      1.00000
     73      -0.5775      1.00000
     74      -0.5657      1.00000
     75      -0.4823      1.00000
     76      -0.4465      1.00000
     77      -0.3278      1.00000
     78      -0.2855      1.00000
     79      -0.2331      1.00000
     80      -0.1846      1.00000
     81      -0.1595      1.00000
     82      -0.0638      1.00000
     83      -0.0264      1.00000
     84       0.0133      1.00000
     85       0.0427      1.00000
     86       0.1202      1.00000
     87       0.1635      1.00000
     88       0.1894      1.00000
     89       0.2287      1.00000
     90       0.3120      1.00000
     91       0.3259      1.00000
     92       0.3899      1.00000
     93       0.4187      1.00000
     94       0.4523      1.00000
     95       0.4906      1.00000
     96       0.5375      1.00000
     97       0.5926      1.00000
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     99       0.6919      1.00000
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    106       1.2912      1.00000
    107       1.3538      1.00000
    108       1.4021      1.00000
    109       1.5023      1.00000
    110       1.5901      1.00000
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    123       2.8296      1.00000
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    125       2.8495      1.00000
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    127       2.8714      1.00000
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    131       2.9536      1.00000
    132       2.9629      1.00000
    133       2.9961      1.00000
    134       3.0122      1.00000
    135       3.0235      1.00000
    136       3.0391      1.00000
    137       3.0707      1.00000
    138       3.1082      1.00000
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    140       3.1313      1.00000
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    144       3.2132      1.00000
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    160       4.0286      0.02192
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    162       4.3774      0.00000
    163       4.5628      0.00000
    164       4.6215      0.00000
    165       4.7231      0.00000
    166       4.8479      0.00000
    167       4.8983      0.00000
    168       4.9800      0.00000
    169       5.0119      0.00000
    170       5.0445      0.00000
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    235      11.4088      0.00000
    236      11.4757      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -12.4491      1.00000
      3     -12.2232      1.00000
      4     -12.0263      1.00000
      5     -11.9513      1.00000
      6     -11.9066      1.00000
      7     -11.7402      1.00000
      8     -11.6636      1.00000
      9     -11.5653      1.00000
     10     -11.4276      1.00000
     11     -11.4065      1.00000
     12     -11.3562      1.00000
     13     -11.2285      1.00000
     14     -11.1816      1.00000
     15     -11.1736      1.00000
     16     -11.0789      1.00000
     17      -8.8674      1.00000
     18      -8.8621      1.00000
     19      -8.8198      1.00000
     20      -8.8103      1.00000
     21      -8.7773      1.00000
     22      -8.7417      1.00000
     23      -8.6880      1.00000
     24      -8.6733      1.00000
     25      -8.5879      1.00000
     26      -8.5556      1.00000
     27      -8.4989      1.00000
     28      -8.3649      1.00000
     29      -8.2584      1.00000
     30      -8.1635      1.00000
     31      -8.0767      1.00000
     32      -7.9627      1.00000
     33      -3.7566      1.00000
     34      -3.7435      1.00000
     35      -3.6833      1.00000
     36      -3.6509      1.00000
     37      -3.5302      1.00000
     38      -3.5131      1.00000
     39      -3.3173      1.00000
     40      -3.2904      1.00000
     41      -3.0901      1.00000
     42      -3.0526      1.00000
     43      -2.9627      1.00000
     44      -2.8909      1.00000
     45      -2.8719      1.00000
     46      -2.7271      1.00000
     47      -2.6706      1.00000
     48      -2.6412      1.00000
     49      -2.5072      1.00000
     50      -2.4507      1.00000
     51      -2.4183      1.00000
     52      -2.2818      1.00000
     53      -2.1514      1.00000
     54      -2.1315      1.00000
     55      -2.0202      1.00000
     56      -1.8166      1.00000
     57      -1.7105      1.00000
     58      -1.5726      1.00000
     59      -1.5260      1.00000
     60      -1.4274      1.00000
     61      -1.3385      1.00000
     62      -1.2218      1.00000
     63      -1.1576      1.00000
     64      -1.0874      1.00000
     65      -1.0113      1.00000
     66      -0.9846      1.00000
     67      -0.8057      1.00000
     68      -0.7459      1.00000
     69      -0.6979      1.00000
     70      -0.6756      1.00000
     71      -0.5762      1.00000
     72      -0.5587      1.00000
     73      -0.5309      1.00000
     74      -0.4474      1.00000
     75      -0.3908      1.00000
     76      -0.3658      1.00000
     77      -0.3455      1.00000
     78      -0.2417      1.00000
     79      -0.1444      1.00000
     80      -0.1235      1.00000
     81       0.0473      1.00000
     82       0.0555      1.00000
     83       0.1182      1.00000
     84       0.2106      1.00000
     85       0.2583      1.00000
     86       0.2856      1.00000
     87       0.3771      1.00000
     88       0.3824      1.00000
     89       0.4381      1.00000
     90       0.4490      1.00000
     91       0.5328      1.00000
     92       0.5414      1.00000
     93       0.5845      1.00000
     94       0.5947      1.00000
     95       0.6700      1.00000
     96       0.7451      1.00000
     97       0.7783      1.00000
     98       0.8450      1.00000
     99       0.8740      1.00000
    100       0.8994      1.00000
    101       0.9225      1.00000
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    103       1.0397      1.00000
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    105       1.1791      1.00000
    106       1.3148      1.00000
    107       1.4318      1.00000
    108       1.5148      1.00000
    109       1.5430      1.00000
    110       1.6029      1.00000
    111       1.7956      1.00000
    112       1.8169      1.00000
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    124       2.7901      1.00000
    125       2.8226      1.00000
    126       2.8345      1.00000
    127       2.8498      1.00000
    128       2.8646      1.00000
    129       2.8817      1.00000
    130       2.9030      1.00000
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    132       2.9458      1.00000
    133       2.9726      1.00000
    134       2.9772      1.00000
    135       2.9942      1.00000
    136       3.0164      1.00000
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    138       3.0633      1.00000
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    160       4.0178      0.04356
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    171       5.2024      0.00000
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    184       5.7046      0.00000
    185       5.7860      0.00000
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    187       5.8424      0.00000
    188       5.8867      0.00000
    189       5.9597      0.00000
    190       6.0002      0.00000
    191       6.1149      0.00000
    192       6.1359      0.00000
    193       6.2146      0.00000
    194       6.2421      0.00000
    195       6.2882      0.00000
    196       6.3095      0.00000
    197       6.3542      0.00000
    198       6.4102      0.00000
    199       6.4393      0.00000
    200       6.4830      0.00000
    201       6.5253      0.00000
    202       6.5466      0.00000
    203       6.5763      0.00000
    204       6.6123      0.00000
    205       6.6564      0.00000
    206       6.6903      0.00000
    207       6.7699      0.00000
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    209       8.7361      0.00000
    210       9.0009      0.00000
    211       9.2317      0.00000
    212       9.2839      0.00000
    213       9.8194      0.00000
    214       9.9808      0.00000
    215       9.9995      0.00000
    216      10.0791      0.00000
    217      10.1149      0.00000
    218      10.1842      0.00000
    219      10.1892      0.00000
    220      10.2337      0.00000
    221      10.2760      0.00000
    222      10.3258      0.00000
    223      10.3766      0.00000
    224      10.4846      0.00000
    225      10.5288      0.00000
    226      10.5896      0.00000
    227      10.6532      0.00000
    228      10.7151      0.00000
    229      10.7442      0.00000
    230      10.8115      0.00000
    231      10.8629      0.00000
    232      10.9364      0.00000
    233      10.9562      0.00000
    234      11.0896      0.00000
    235      11.1542      0.00000
    236      11.2376      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5992      1.00000
      2     -12.4495      1.00000
      3     -12.2239      1.00000
      4     -12.0259      1.00000
      5     -11.9516      1.00000
      6     -11.9056      1.00000
      7     -11.7389      1.00000
      8     -11.6634      1.00000
      9     -11.5642      1.00000
     10     -11.4264      1.00000
     11     -11.4076      1.00000
     12     -11.3558      1.00000
     13     -11.2327      1.00000
     14     -11.1816      1.00000
     15     -11.1719      1.00000
     16     -11.0789      1.00000
     17      -8.8764      1.00000
     18      -8.8674      1.00000
     19      -8.8297      1.00000
     20      -8.8068      1.00000
     21      -8.7924      1.00000
     22      -8.7434      1.00000
     23      -8.6828      1.00000
     24      -8.6492      1.00000
     25      -8.5778      1.00000
     26      -8.5609      1.00000
     27      -8.4988      1.00000
     28      -8.3701      1.00000
     29      -8.2511      1.00000
     30      -8.1636      1.00000
     31      -8.0732      1.00000
     32      -7.9624      1.00000
     33      -3.7556      1.00000
     34      -3.7460      1.00000
     35      -3.6837      1.00000
     36      -3.6502      1.00000
     37      -3.5389      1.00000
     38      -3.5113      1.00000
     39      -3.3141      1.00000
     40      -3.2861      1.00000
     41      -3.0932      1.00000
     42      -3.0484      1.00000
     43      -2.9561      1.00000
     44      -2.9026      1.00000
     45      -2.8730      1.00000
     46      -2.7258      1.00000
     47      -2.6845      1.00000
     48      -2.6433      1.00000
     49      -2.4968      1.00000
     50      -2.4563      1.00000
     51      -2.4330      1.00000
     52      -2.2757      1.00000
     53      -2.1460      1.00000
     54      -2.1354      1.00000
     55      -2.0155      1.00000
     56      -1.8171      1.00000
     57      -1.7084      1.00000
     58      -1.5653      1.00000
     59      -1.5212      1.00000
     60      -1.4298      1.00000
     61      -1.3391      1.00000
     62      -1.2153      1.00000
     63      -1.1592      1.00000
     64      -1.0961      1.00000
     65      -1.0134      1.00000
     66      -0.9891      1.00000
     67      -0.8008      1.00000
     68      -0.7429      1.00000
     69      -0.6971      1.00000
     70      -0.6688      1.00000
     71      -0.5707      1.00000
     72      -0.5577      1.00000
     73      -0.5314      1.00000
     74      -0.4456      1.00000
     75      -0.3829      1.00000
     76      -0.3660      1.00000
     77      -0.3425      1.00000
     78      -0.2420      1.00000
     79      -0.1304      1.00000
     80      -0.1233      1.00000
     81       0.0486      1.00000
     82       0.0515      1.00000
     83       0.1166      1.00000
     84       0.1996      1.00000
     85       0.2530      1.00000
     86       0.2726      1.00000
     87       0.3802      1.00000
     88       0.3858      1.00000
     89       0.4210      1.00000
     90       0.4526      1.00000
     91       0.5306      1.00000
     92       0.5413      1.00000
     93       0.5878      1.00000
     94       0.6205      1.00000
     95       0.6768      1.00000
     96       0.7515      1.00000
     97       0.7752      1.00000
     98       0.8425      1.00000
     99       0.8670      1.00000
    100       0.8994      1.00000
    101       0.9297      1.00000
    102       0.9527      1.00000
    103       1.0286      1.00000
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    105       1.1851      1.00000
    106       1.3102      1.00000
    107       1.4188      1.00000
    108       1.5181      1.00000
    109       1.5751      1.00000
    110       1.6099      1.00000
    111       1.7656      1.00000
    112       1.8174      1.00000
    113       2.5481      1.00000
    114       2.5646      1.00000
    115       2.6072      1.00000
    116       2.6217      1.00000
    117       2.6558      1.00000
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    124       2.8007      1.00000
    125       2.8248      1.00000
    126       2.8284      1.00000
    127       2.8515      1.00000
    128       2.8643      1.00000
    129       2.8849      1.00000
    130       2.9027      1.00000
    131       2.9271      1.00000
    132       2.9470      1.00000
    133       2.9576      1.00000
    134       2.9816      1.00000
    135       2.9937      1.00000
    136       3.0097      1.00000
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    143       3.1787      1.00000
    144       3.1971      1.00000
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    146       3.2532      1.00000
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    148       3.3179      1.00000
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    150       3.3362      1.00000
    151       3.3579      1.00000
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    160       4.1600      0.00000
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    209       8.7308      0.00000
    210       9.0014      0.00000
    211       9.2254      0.00000
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    213       9.8201      0.00000
    214       9.9829      0.00000
    215       9.9970      0.00000
    216      10.0830      0.00000
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    229      10.7402      0.00000
    230      10.8074      0.00000
    231      10.8628      0.00000
    232      10.9310      0.00000
    233      10.9555      0.00000
    234      11.1005      0.00000
    235      11.1415      0.00000
    236      11.2369      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9986      1.00000
      2     -12.8355      1.00000
      3     -12.5843      1.00000
      4     -12.2699      1.00000
      5     -11.9184      1.00000
      6     -11.5761      1.00000
      7     -11.4689      1.00000
      8     -11.4619      1.00000
      9     -11.4177      1.00000
     10     -11.4014      1.00000
     11     -11.3667      1.00000
     12     -11.3523      1.00000
     13     -11.3076      1.00000
     14     -11.2107      1.00000
     15     -11.0567      1.00000
     16     -10.9324      1.00000
     17      -8.8289      1.00000
     18      -8.8217      1.00000
     19      -8.8107      1.00000
     20      -8.8037      1.00000
     21      -8.7902      1.00000
     22      -8.7441      1.00000
     23      -8.6242      1.00000
     24      -8.5695      1.00000
     25      -8.5264      1.00000
     26      -8.4650      1.00000
     27      -8.3231      1.00000
     28      -8.2358      1.00000
     29      -8.1639      1.00000
     30      -8.0259      1.00000
     31      -7.8356      1.00000
     32      -7.7492      1.00000
     33      -3.6903      1.00000
     34      -3.6874      1.00000
     35      -3.5678      1.00000
     36      -3.5514      1.00000
     37      -3.4558      1.00000
     38      -3.4447      1.00000
     39      -3.3254      1.00000
     40      -3.2791      1.00000
     41      -3.0978      1.00000
     42      -3.0512      1.00000
     43      -2.9049      1.00000
     44      -2.7614      1.00000
     45      -2.6924      1.00000
     46      -2.6405      1.00000
     47      -2.5104      1.00000
     48      -2.4401      1.00000
     49      -2.3885      1.00000
     50      -2.3456      1.00000
     51      -2.2468      1.00000
     52      -2.2029      1.00000
     53      -2.1903      1.00000
     54      -2.0976      1.00000
     55      -2.0463      1.00000
     56      -2.0172      1.00000
     57      -1.9174      1.00000
     58      -1.8072      1.00000
     59      -1.7048      1.00000
     60      -1.5627      1.00000
     61      -1.4815      1.00000
     62      -1.4747      1.00000
     63      -1.3474      1.00000
     64      -1.2514      1.00000
     65      -1.2376      1.00000
     66      -1.1188      1.00000
     67      -1.0404      1.00000
     68      -0.8432      1.00000
     69      -0.7660      1.00000
     70      -0.7300      1.00000
     71      -0.7045      1.00000
     72      -0.6309      1.00000
     73      -0.5701      1.00000
     74      -0.5594      1.00000
     75      -0.4726      1.00000
     76      -0.4450      1.00000
     77      -0.3174      1.00000
     78      -0.2817      1.00000
     79      -0.2317      1.00000
     80      -0.1787      1.00000
     81      -0.1534      1.00000
     82      -0.0584      1.00000
     83      -0.0266      1.00000
     84       0.0065      1.00000
     85       0.0401      1.00000
     86       0.1232      1.00000
     87       0.1634      1.00000
     88       0.1850      1.00000
     89       0.2212      1.00000
     90       0.3014      1.00000
     91       0.3262      1.00000
     92       0.3834      1.00000
     93       0.4082      1.00000
     94       0.4450      1.00000
     95       0.4568      1.00000
     96       0.5382      1.00000
     97       0.5973      1.00000
     98       0.6853      1.00000
     99       0.6974      1.00000
    100       0.7192      1.00000
    101       0.8019      1.00000
    102       0.9491      1.00000
    103       0.9963      1.00000
    104       1.0312      1.00000
    105       1.2127      1.00000
    106       1.2921      1.00000
    107       1.3589      1.00000
    108       1.4040      1.00000
    109       1.4961      1.00000
    110       1.5844      1.00000
    111       1.7401      1.00000
    112       1.7962      1.00000
    113       2.6100      1.00000
    114       2.6125      1.00000
    115       2.6573      1.00000
    116       2.6701      1.00000
    117       2.7235      1.00000
    118       2.7323      1.00000
    119       2.7408      1.00000
    120       2.7561      1.00000
    121       2.7707      1.00000
    122       2.8041      1.00000
    123       2.8268      1.00000
    124       2.8315      1.00000
    125       2.8496      1.00000
    126       2.8565      1.00000
    127       2.8743      1.00000
    128       2.8792      1.00000
    129       2.9075      1.00000
    130       2.9199      1.00000
    131       2.9568      1.00000
    132       2.9667      1.00000
    133       2.9997      1.00000
    134       3.0048      1.00000
    135       3.0266      1.00000
    136       3.0485      1.00000
    137       3.0596      1.00000
    138       3.0879      1.00000
    139       3.1105      1.00000
    140       3.1276      1.00000
    141       3.1568      1.00000
    142       3.1680      1.00000
    143       3.1958      1.00000
    144       3.2055      1.00000
    145       3.2234      1.00000
    146       3.2366      1.00000
    147       3.2564      1.00000
    148       3.2630      1.00000
    149       3.2753      1.00000
    150       3.3025      1.00000
    151       3.3114      1.00000
    152       3.3492      1.00000
    153       3.3915      1.00000
    154       3.4208      1.00000
    155       3.4508      1.00000
    156       3.4752      1.00000
    157       3.5258      1.00000
    158       3.5896      1.00000
    159       3.6605      1.00000
    160       4.0852      0.00015
    161       4.3831      0.00000
    162       4.4739      0.00000
    163       4.5577      0.00000
    164       4.6202      0.00000
    165       4.7180      0.00000
    166       4.8156      0.00000
    167       4.9070      0.00000
    168       4.9318      0.00000
    169       4.9929      0.00000
    170       5.0462      0.00000
    171       5.0841      0.00000
    172       5.1350      0.00000
    173       5.1606      0.00000
    174       5.2467      0.00000
    175       5.2840      0.00000
    176       5.4013      0.00000
    177       5.4282      0.00000
    178       5.5197      0.00000
    179       5.5588      0.00000
    180       5.6432      0.00000
    181       5.7004      0.00000
    182       5.7518      0.00000
    183       5.8041      0.00000
    184       5.8813      0.00000
    185       5.9139      0.00000
    186       5.9606      0.00000
    187       6.0010      0.00000
    188       6.0593      0.00000
    189       6.1354      0.00000
    190       6.1904      0.00000
    191       6.2095      0.00000
    192       6.2588      0.00000
    193       6.3131      0.00000
    194       6.3365      0.00000
    195       6.3596      0.00000
    196       6.4253      0.00000
    197       6.4744      0.00000
    198       6.5044      0.00000
    199       6.6239      0.00000
    200       6.6906      0.00000
    201       6.6951      0.00000
    202       6.7105      0.00000
    203       6.7302      0.00000
    204       6.7817      0.00000
    205       6.8000      0.00000
    206       6.8226      0.00000
    207       6.8706      0.00000
    208       6.9390      0.00000
    209       8.5144      0.00000
    210       8.8940      0.00000
    211       9.1385      0.00000
    212       9.1903      0.00000
    213       9.5703      0.00000
    214      10.0213      0.00000
    215      10.0989      0.00000
    216      10.1241      0.00000
    217      10.1898      0.00000
    218      10.2750      0.00000
    219      10.2999      0.00000
    220      10.3405      0.00000
    221      10.4125      0.00000
    222      10.4624      0.00000
    223      10.5275      0.00000
    224      10.5664      0.00000
    225      10.6579      0.00000
    226      10.7037      0.00000
    227      10.7422      0.00000
    228      10.8411      0.00000
    229      10.8858      0.00000
    230      10.9412      0.00000
    231      11.0932      0.00000
    232      11.1350      0.00000
    233      11.3121      0.00000
    234      11.3443      0.00000
    235      11.4261      0.00000
    236      11.4872      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.7287      1.00000
      2     -12.5734      1.00000
      3     -12.3366      1.00000
      4     -12.1299      1.00000
      5     -12.0457      1.00000
      6     -11.9983      1.00000
      7     -11.8099      1.00000
      8     -11.7249      1.00000
      9     -11.5935      1.00000
     10     -11.4255      1.00000
     11     -11.3865      1.00000
     12     -11.2311      1.00000
     13     -11.2077      1.00000
     14     -11.1379      1.00000
     15     -11.0777      1.00000
     16     -11.0096      1.00000
     17      -8.7522      1.00000
     18      -8.7408      1.00000
     19      -8.6985      1.00000
     20      -8.6802      1.00000
     21      -8.6729      1.00000
     22      -8.6376      1.00000
     23      -8.5967      1.00000
     24      -8.5253      1.00000
     25      -8.5128      1.00000
     26      -8.4927      1.00000
     27      -8.3426      1.00000
     28      -8.2194      1.00000
     29      -8.1936      1.00000
     30      -8.0922      1.00000
     31      -8.0379      1.00000
     32      -7.9275      1.00000
     33      -3.7865      1.00000
     34      -3.7793      1.00000
     35      -3.7583      1.00000
     36      -3.7517      1.00000
     37      -3.5925      1.00000
     38      -3.5499      1.00000
     39      -3.5270      1.00000
     40      -3.5150      1.00000
     41      -3.2517      1.00000
     42      -3.2413      1.00000
     43      -3.2247      1.00000
     44      -2.9956      1.00000
     45      -2.9478      1.00000
     46      -2.8699      1.00000
     47      -2.7601      1.00000
     48      -2.6588      1.00000
     49      -2.4183      1.00000
     50      -2.3439      1.00000
     51      -2.3128      1.00000
     52      -2.2014      1.00000
     53      -2.1051      1.00000
     54      -1.9584      1.00000
     55      -1.8247      1.00000
     56      -1.7245      1.00000
     57      -1.6765      1.00000
     58      -1.6638      1.00000
     59      -1.4841      1.00000
     60      -1.4503      1.00000
     61      -1.3897      1.00000
     62      -1.3161      1.00000
     63      -1.2574      1.00000
     64      -1.1309      1.00000
     65      -0.9775      1.00000
     66      -0.9667      1.00000
     67      -0.9016      1.00000
     68      -0.7336      1.00000
     69      -0.6921      1.00000
     70      -0.6721      1.00000
     71      -0.5081      1.00000
     72      -0.4770      1.00000
     73      -0.4549      1.00000
     74      -0.4006      1.00000
     75      -0.2938      1.00000
     76      -0.2426      1.00000
     77      -0.2101      1.00000
     78      -0.1840      1.00000
     79      -0.0310      1.00000
     80       0.0003      1.00000
     81       0.0058      1.00000
     82       0.0333      1.00000
     83       0.1071      1.00000
     84       0.1125      1.00000
     85       0.1390      1.00000
     86       0.1516      1.00000
     87       0.2021      1.00000
     88       0.2252      1.00000
     89       0.2431      1.00000
     90       0.2509      1.00000
     91       0.3208      1.00000
     92       0.3289      1.00000
     93       0.3348      1.00000
     94       0.3684      1.00000
     95       0.5361      1.00000
     96       0.5670      1.00000
     97       0.5967      1.00000
     98       0.6234      1.00000
     99       0.6544      1.00000
    100       0.7337      1.00000
    101       0.9602      1.00000
    102       0.9641      1.00000
    103       0.9927      1.00000
    104       1.0181      1.00000
    105       1.1550      1.00000
    106       1.2208      1.00000
    107       1.4270      1.00000
    108       1.4471      1.00000
    109       1.4856      1.00000
    110       1.5325      1.00000
    111       1.7966      1.00000
    112       1.8811      1.00000
    113       2.5849      1.00000
    114       2.6112      1.00000
    115       2.6189      1.00000
    116       2.6272      1.00000
    117       2.6546      1.00000
    118       2.6719      1.00000
    119       2.7030      1.00000
    120       2.7422      1.00000
    121       2.7592      1.00000
    122       2.8145      1.00000
    123       2.8302      1.00000
    124       2.8324      1.00000
    125       2.8428      1.00000
    126       2.9154      1.00000
    127       2.9448      1.00000
    128       2.9624      1.00000
    129       2.9707      1.00000
    130       2.9738      1.00000
    131       2.9836      1.00000
    132       3.0008      1.00000
    133       3.0298      1.00000
    134       3.0468      1.00000
    135       3.0505      1.00000
    136       3.0633      1.00000
    137       3.0877      1.00000
    138       3.1103      1.00000
    139       3.1449      1.00000
    140       3.1651      1.00000
    141       3.1861      1.00000
    142       3.2198      1.00000
    143       3.2353      1.00000
    144       3.2574      1.00000
    145       3.3001      1.00000
    146       3.3152      1.00000
    147       3.3223      1.00000
    148       3.3390      1.00000
    149       3.3519      1.00000
    150       3.3715      1.00000
    151       3.3986      1.00000
    152       3.4017      1.00000
    153       3.4099      1.00000
    154       3.4177      1.00000
    155       3.4840      1.00000
    156       3.5034      1.00000
    157       3.6051      1.00000
    158       3.6149      1.00000
    159       3.7169      1.00000
    160       4.1675      0.00000
    161       4.3026      0.00000
    162       4.3646      0.00000
    163       4.3969      0.00000
    164       4.7479      0.00000
    165       4.7796      0.00000
    166       4.8771      0.00000
    167       5.0409      0.00000
    168       5.0629      0.00000
    169       5.0974      0.00000
    170       5.1256      0.00000
    171       5.1492      0.00000
    172       5.1938      0.00000
    173       5.2340      0.00000
    174       5.2483      0.00000
    175       5.2725      0.00000
    176       5.3176      0.00000
    177       5.3628      0.00000
    178       5.3778      0.00000
    179       5.4046      0.00000
    180       5.4326      0.00000
    181       5.4828      0.00000
    182       5.5289      0.00000
    183       5.6388      0.00000
    184       5.6515      0.00000
    185       5.7046      0.00000
    186       5.8433      0.00000
    187       5.8728      0.00000
    188       5.9689      0.00000
    189       6.0453      0.00000
    190       6.1390      0.00000
    191       6.1556      0.00000
    192       6.2038      0.00000
    193       6.3127      0.00000
    194       6.3228      0.00000
    195       6.3392      0.00000
    196       6.4052      0.00000
    197       6.4449      0.00000
    198       6.4722      0.00000
    199       6.4800      0.00000
    200       6.5020      0.00000
    201       6.5897      0.00000
    202       6.6258      0.00000
    203       6.6585      0.00000
    204       6.6700      0.00000
    205       6.7353      0.00000
    206       6.7734      0.00000
    207       6.8208      0.00000
    208       6.8861      0.00000
    209       8.6097      0.00000
    210       8.8228      0.00000
    211       8.8603      0.00000
    212       8.9144      0.00000
    213       9.6572      0.00000
    214       9.9125      0.00000
    215      10.0081      0.00000
    216      10.0623      0.00000
    217      10.0755      0.00000
    218      10.1283      0.00000
    219      10.1787      0.00000
    220      10.1895      0.00000
    221      10.3178      0.00000
    222      10.3535      0.00000
    223      10.3991      0.00000
    224      10.4610      0.00000
    225      10.4928      0.00000
    226      10.5889      0.00000
    227      10.6509      0.00000
    228      10.6895      0.00000
    229      10.7531      0.00000
    230      10.8652      0.00000
    231      10.9516      0.00000
    232      11.0316      0.00000
    233      11.0558      0.00000
    234      11.1453      0.00000
    235      11.2376      0.00000
    236      11.2800      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5989      1.00000
      2     -12.4492      1.00000
      3     -12.2235      1.00000
      4     -12.0256      1.00000
      5     -11.9517      1.00000
      6     -11.9057      1.00000
      7     -11.7409      1.00000
      8     -11.6611      1.00000
      9     -11.5649      1.00000
     10     -11.4262      1.00000
     11     -11.4057      1.00000
     12     -11.3580      1.00000
     13     -11.2342      1.00000
     14     -11.1736      1.00000
     15     -11.1603      1.00000
     16     -11.0813      1.00000
     17      -8.8657      1.00000
     18      -8.8596      1.00000
     19      -8.8219      1.00000
     20      -8.7957      1.00000
     21      -8.7497      1.00000
     22      -8.7124      1.00000
     23      -8.6937      1.00000
     24      -8.6424      1.00000
     25      -8.5681      1.00000
     26      -8.5658      1.00000
     27      -8.5048      1.00000
     28      -8.3525      1.00000
     29      -8.2899      1.00000
     30      -8.1780      1.00000
     31      -8.1633      1.00000
     32      -8.0397      1.00000
     33      -3.6948      1.00000
     34      -3.6902      1.00000
     35      -3.6156      1.00000
     36      -3.5782      1.00000
     37      -3.4953      1.00000
     38      -3.4704      1.00000
     39      -3.3289      1.00000
     40      -3.2847      1.00000
     41      -3.1030      1.00000
     42      -3.0733      1.00000
     43      -3.0278      1.00000
     44      -2.9775      1.00000
     45      -2.8640      1.00000
     46      -2.8226      1.00000
     47      -2.7144      1.00000
     48      -2.6793      1.00000
     49      -2.6364      1.00000
     50      -2.5144      1.00000
     51      -2.4918      1.00000
     52      -2.3326      1.00000
     53      -2.2403      1.00000
     54      -2.0896      1.00000
     55      -1.8447      1.00000
     56      -1.7912      1.00000
     57      -1.6208      1.00000
     58      -1.4871      1.00000
     59      -1.4323      1.00000
     60      -1.3952      1.00000
     61      -1.2530      1.00000
     62      -1.1987      1.00000
     63      -1.1043      1.00000
     64      -1.0827      1.00000
     65      -0.9955      1.00000
     66      -0.9117      1.00000
     67      -0.8072      1.00000
     68      -0.7735      1.00000
     69      -0.6972      1.00000
     70      -0.6693      1.00000
     71      -0.5865      1.00000
     72      -0.5782      1.00000
     73      -0.5648      1.00000
     74      -0.5115      1.00000
     75      -0.4124      1.00000
     76      -0.3852      1.00000
     77      -0.3508      1.00000
     78      -0.2636      1.00000
     79      -0.1545      1.00000
     80      -0.0935      1.00000
     81      -0.0515      1.00000
     82       0.0499      1.00000
     83       0.1538      1.00000
     84       0.2283      1.00000
     85       0.2632      1.00000
     86       0.2789      1.00000
     87       0.3418      1.00000
     88       0.3577      1.00000
     89       0.4021      1.00000
     90       0.4726      1.00000
     91       0.5531      1.00000
     92       0.5730      1.00000
     93       0.6349      1.00000
     94       0.6568      1.00000
     95       0.7086      1.00000
     96       0.7212      1.00000
     97       0.7843      1.00000
     98       0.8696      1.00000
     99       0.8988      1.00000
    100       0.9379      1.00000
    101       0.9670      1.00000
    102       0.9874      1.00000
    103       1.0634      1.00000
    104       1.0786      1.00000
    105       1.1438      1.00000
    106       1.3245      1.00000
    107       1.4378      1.00000
    108       1.4910      1.00000
    109       1.5881      1.00000
    110       1.6162      1.00000
    111       1.7683      1.00000
    112       1.8519      1.00000
    113       2.5269      1.00000
    114       2.5618      1.00000
    115       2.5750      1.00000
    116       2.6017      1.00000
    117       2.6256      1.00000
    118       2.6534      1.00000
    119       2.6869      1.00000
    120       2.6939      1.00000
    121       2.7015      1.00000
    122       2.7416      1.00000
    123       2.7747      1.00000
    124       2.7992      1.00000
    125       2.8198      1.00000
    126       2.8287      1.00000
    127       2.8563      1.00000
    128       2.8664      1.00000
    129       2.8733      1.00000
    130       2.8994      1.00000
    131       2.9149      1.00000
    132       2.9517      1.00000
    133       2.9746      1.00000
    134       2.9879      1.00000
    135       2.9943      1.00000
    136       3.0161      1.00000
    137       3.0442      1.00000
    138       3.0869      1.00000
    139       3.1045      1.00000
    140       3.1268      1.00000
    141       3.1615      1.00000
    142       3.1716      1.00000
    143       3.1973      1.00000
    144       3.2150      1.00000
    145       3.2426      1.00000
    146       3.2510      1.00000
    147       3.2711      1.00000
    148       3.2929      1.00000
    149       3.3139      1.00000
    150       3.3323      1.00000
    151       3.3474      1.00000
    152       3.3569      1.00000
    153       3.3859      1.00000
    154       3.4077      1.00000
    155       3.4465      1.00000
    156       3.4674      1.00000
    157       3.5406      1.00000
    158       3.6508      1.00000
    159       3.6684      1.00000
    160       4.0611      0.00166
    161       4.2774      0.00000
    162       4.2825      0.00000
    163       4.4462      0.00000
    164       4.7581      0.00000
    165       4.8009      0.00000
    166       4.8910      0.00000
    167       4.9766      0.00000
    168       5.0170      0.00000
    169       5.1127      0.00000
    170       5.1569      0.00000
    171       5.1888      0.00000
    172       5.2120      0.00000
    173       5.2213      0.00000
    174       5.2724      0.00000
    175       5.2850      0.00000
    176       5.3355      0.00000
    177       5.4205      0.00000
    178       5.4432      0.00000
    179       5.4702      0.00000
    180       5.5241      0.00000
    181       5.5875      0.00000
    182       5.5991      0.00000
    183       5.6744      0.00000
    184       5.6987      0.00000
    185       5.7703      0.00000
    186       5.7934      0.00000
    187       5.8463      0.00000
    188       5.8875      0.00000
    189       5.9819      0.00000
    190       6.0097      0.00000
    191       6.0308      0.00000
    192       6.0617      0.00000
    193       6.1978      0.00000
    194       6.2045      0.00000
    195       6.2629      0.00000
    196       6.3302      0.00000
    197       6.3908      0.00000
    198       6.4066      0.00000
    199       6.4231      0.00000
    200       6.5074      0.00000
    201       6.5377      0.00000
    202       6.6112      0.00000
    203       6.6280      0.00000
    204       6.7311      0.00000
    205       6.7578      0.00000
    206       6.8104      0.00000
    207       6.8318      0.00000
    208       6.9851      0.00000
    209       8.6723      0.00000
    210       8.8607      0.00000
    211       8.9025      0.00000
    212       8.9595      0.00000
    213       9.8044      0.00000
    214       9.9104      0.00000
    215       9.9464      0.00000
    216      10.0036      0.00000
    217      10.1170      0.00000
    218      10.1806      0.00000
    219      10.2282      0.00000
    220      10.2630      0.00000
    221      10.3564      0.00000
    222      10.4016      0.00000
    223      10.4450      0.00000
    224      10.4626      0.00000
    225      10.5251      0.00000
    226      10.5842      0.00000
    227      10.6275      0.00000
    228      10.6737      0.00000
    229      10.7221      0.00000
    230      10.8068      0.00000
    231      10.8814      0.00000
    232      10.9188      0.00000
    233      10.9959      0.00000
    234      11.0290      0.00000
    235      11.1892      0.00000
    236      11.2499      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2403      1.00000
      2     -12.1123      1.00000
      3     -11.9295      1.00000
      4     -11.7613      1.00000
      5     -11.7566      1.00000
      6     -11.7324      1.00000
      7     -11.6964      1.00000
      8     -11.6803      1.00000
      9     -11.6285      1.00000
     10     -11.6147      1.00000
     11     -11.5615      1.00000
     12     -11.4740      1.00000
     13     -11.3361      1.00000
     14     -11.2886      1.00000
     15     -11.2258      1.00000
     16     -11.1898      1.00000
     17      -9.0396      1.00000
     18      -9.0207      1.00000
     19      -8.9838      1.00000
     20      -8.9776      1.00000
     21      -8.8904      1.00000
     22      -8.8628      1.00000
     23      -8.8381      1.00000
     24      -8.8191      1.00000
     25      -8.7343      1.00000
     26      -8.7122      1.00000
     27      -8.6369      1.00000
     28      -8.5820      1.00000
     29      -8.4065      1.00000
     30      -8.3236      1.00000
     31      -8.2992      1.00000
     32      -8.2070      1.00000
     33      -3.7460      1.00000
     34      -3.6264      1.00000
     35      -3.5942      1.00000
     36      -3.4321      1.00000
     37      -3.3459      1.00000
     38      -3.2981      1.00000
     39      -3.2380      1.00000
     40      -3.1941      1.00000
     41      -3.1003      1.00000
     42      -3.0362      1.00000
     43      -3.0256      1.00000
     44      -2.9453      1.00000
     45      -2.7573      1.00000
     46      -2.6839      1.00000
     47      -2.6321      1.00000
     48      -2.5972      1.00000
     49      -2.3143      1.00000
     50      -2.2937      1.00000
     51      -2.1371      1.00000
     52      -1.9906      1.00000
     53      -1.9619      1.00000
     54      -1.8487      1.00000
     55      -1.8042      1.00000
     56      -1.7574      1.00000
     57      -1.7220      1.00000
     58      -1.6364      1.00000
     59      -1.6157      1.00000
     60      -1.5785      1.00000
     61      -1.4567      1.00000
     62      -1.2782      1.00000
     63      -1.1738      1.00000
     64      -1.0768      1.00000
     65      -0.9415      1.00000
     66      -0.8814      1.00000
     67      -0.8707      1.00000
     68      -0.8516      1.00000
     69      -0.7366      1.00000
     70      -0.7287      1.00000
     71      -0.6809      1.00000
     72      -0.6563      1.00000
     73      -0.5612      1.00000
     74      -0.5251      1.00000
     75      -0.4933      1.00000
     76      -0.4294      1.00000
     77      -0.3957      1.00000
     78      -0.3480      1.00000
     79      -0.2793      1.00000
     80      -0.1483      1.00000
     81       0.0958      1.00000
     82       0.2077      1.00000
     83       0.2838      1.00000
     84       0.3183      1.00000
     85       0.3775      1.00000
     86       0.5104      1.00000
     87       0.5694      1.00000
     88       0.6094      1.00000
     89       0.7148      1.00000
     90       0.7295      1.00000
     91       0.7730      1.00000
     92       0.8290      1.00000
     93       0.8620      1.00000
     94       0.8885      1.00000
     95       0.9419      1.00000
     96       1.0564      1.00000
     97       1.0983      1.00000
     98       1.1273      1.00000
     99       1.1587      1.00000
    100       1.2044      1.00000
    101       1.2121      1.00000
    102       1.2212      1.00000
    103       1.2991      1.00000
    104       1.3694      1.00000
    105       1.3912      1.00000
    106       1.5148      1.00000
    107       1.5941      1.00000
    108       1.6088      1.00000
    109       1.6620      1.00000
    110       1.6990      1.00000
    111       1.7245      1.00000
    112       1.7601      1.00000
    113       2.4615      1.00000
    114       2.4682      1.00000
    115       2.4782      1.00000
    116       2.4982      1.00000
    117       2.5460      1.00000
    118       2.5678      1.00000
    119       2.5786      1.00000
    120       2.6006      1.00000
    121       2.6207      1.00000
    122       2.6343      1.00000
    123       2.6405      1.00000
    124       2.6692      1.00000
    125       2.6918      1.00000
    126       2.7003      1.00000
    127       2.7058      1.00000
    128       2.7203      1.00000
    129       2.7659      1.00000
    130       2.7840      1.00000
    131       2.8034      1.00000
    132       2.8281      1.00000
    133       2.8400      1.00000
    134       2.8841      1.00000
    135       2.9002      1.00000
    136       2.9416      1.00000
    137       2.9588      1.00000
    138       2.9762      1.00000
    139       3.0370      1.00000
    140       3.0692      1.00000
    141       3.1210      1.00000
    142       3.1235      1.00000
    143       3.1387      1.00000
    144       3.1540      1.00000
    145       3.1893      1.00000
    146       3.1965      1.00000
    147       3.2061      1.00000
    148       3.2088      1.00000
    149       3.2331      1.00000
    150       3.2483      1.00000
    151       3.2657      1.00000
    152       3.2836      1.00000
    153       3.3039      1.00000
    154       3.3421      1.00000
    155       3.3692      1.00000
    156       3.3983      1.00000
    157       3.4453      1.00000
    158       3.5509      1.00000
    159       3.5569      1.00000
    160       3.9047      0.93167
    161       4.2709      0.00000
    162       4.3838      0.00000
    163       4.4698      0.00000
    164       4.8310      0.00000
    165       4.8487      0.00000
    166       4.8979      0.00000
    167       4.9595      0.00000
    168       5.0217      0.00000
    169       5.0270      0.00000
    170       5.0432      0.00000
    171       5.1342      0.00000
    172       5.1501      0.00000
    173       5.2022      0.00000
    174       5.2294      0.00000
    175       5.2667      0.00000
    176       5.3018      0.00000
    177       5.3454      0.00000
    178       5.3950      0.00000
    179       5.4151      0.00000
    180       5.4407      0.00000
    181       5.5431      0.00000
    182       5.5859      0.00000
    183       5.6282      0.00000
    184       5.6858      0.00000
    185       5.7324      0.00000
    186       5.7528      0.00000
    187       5.7595      0.00000
    188       5.8218      0.00000
    189       5.8449      0.00000
    190       5.8688      0.00000
    191       5.8840      0.00000
    192       5.9256      0.00000
    193       6.2738      0.00000
    194       6.3628      0.00000
    195       6.3823      0.00000
    196       6.4038      0.00000
    197       6.4250      0.00000
    198       6.4812      0.00000
    199       6.5220      0.00000
    200       6.5523      0.00000
    201       6.5742      0.00000
    202       6.6022      0.00000
    203       6.6530      0.00000
    204       6.6837      0.00000
    205       6.6979      0.00000
    206       6.7264      0.00000
    207       6.7887      0.00000
    208       6.8094      0.00000
    209       8.7478      0.00000
    210       8.9208      0.00000
    211       8.9665      0.00000
    212       8.9967      0.00000
    213       9.9865      0.00000
    214      10.0278      0.00000
    215      10.1045      0.00000
    216      10.1519      0.00000
    217      10.1536      0.00000
    218      10.1989      0.00000
    219      10.2456      0.00000
    220      10.3342      0.00000
    221      10.4384      0.00000
    222      10.4863      0.00000
    223      10.5052      0.00000
    224      10.6265      0.00000
    225      10.6714      0.00000
    226      10.7429      0.00000
    227      10.8136      0.00000
    228      10.8544      0.00000
    229      10.9935      0.00000
    230      11.0294      0.00000
    231      11.0651      0.00000
    232      11.0917      0.00000
    233      11.1890      0.00000
    234      11.2690      0.00000
    235      11.3081      0.00000
    236      11.3934      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2407      1.00000
      2     -12.1133      1.00000
      3     -11.9310      1.00000
      4     -11.7616      1.00000
      5     -11.7548      1.00000
      6     -11.7332      1.00000
      7     -11.6969      1.00000
      8     -11.6762      1.00000
      9     -11.6287      1.00000
     10     -11.6097      1.00000
     11     -11.5621      1.00000
     12     -11.4744      1.00000
     13     -11.3371      1.00000
     14     -11.2927      1.00000
     15     -11.2255      1.00000
     16     -11.1901      1.00000
     17      -9.0443      1.00000
     18      -9.0238      1.00000
     19      -8.9858      1.00000
     20      -8.9662      1.00000
     21      -8.9131      1.00000
     22      -8.8543      1.00000
     23      -8.8297      1.00000
     24      -8.8118      1.00000
     25      -8.7575      1.00000
     26      -8.6969      1.00000
     27      -8.6279      1.00000
     28      -8.5900      1.00000
     29      -8.4129      1.00000
     30      -8.3120      1.00000
     31      -8.2994      1.00000
     32      -8.2065      1.00000
     33      -3.7436      1.00000
     34      -3.6308      1.00000
     35      -3.5885      1.00000
     36      -3.4354      1.00000
     37      -3.3463      1.00000
     38      -3.3012      1.00000
     39      -3.2385      1.00000
     40      -3.1943      1.00000
     41      -3.1016      1.00000
     42      -3.0374      1.00000
     43      -3.0222      1.00000
     44      -2.9469      1.00000
     45      -2.7579      1.00000
     46      -2.6791      1.00000
     47      -2.6400      1.00000
     48      -2.5973      1.00000
     49      -2.3222      1.00000
     50      -2.2926      1.00000
     51      -2.1330      1.00000
     52      -1.9935      1.00000
     53      -1.9635      1.00000
     54      -1.8493      1.00000
     55      -1.8034      1.00000
     56      -1.7598      1.00000
     57      -1.7187      1.00000
     58      -1.6321      1.00000
     59      -1.6011      1.00000
     60      -1.5780      1.00000
     61      -1.4572      1.00000
     62      -1.2865      1.00000
     63      -1.1691      1.00000
     64      -1.0834      1.00000
     65      -0.9423      1.00000
     66      -0.8868      1.00000
     67      -0.8639      1.00000
     68      -0.8501      1.00000
     69      -0.7382      1.00000
     70      -0.7253      1.00000
     71      -0.6859      1.00000
     72      -0.6590      1.00000
     73      -0.5627      1.00000
     74      -0.5274      1.00000
     75      -0.4849      1.00000
     76      -0.4315      1.00000
     77      -0.3943      1.00000
     78      -0.3408      1.00000
     79      -0.2769      1.00000
     80      -0.1337      1.00000
     81       0.0855      1.00000
     82       0.2152      1.00000
     83       0.2843      1.00000
     84       0.3105      1.00000
     85       0.3801      1.00000
     86       0.4845      1.00000
     87       0.5673      1.00000
     88       0.6276      1.00000
     89       0.7174      1.00000
     90       0.7250      1.00000
     91       0.7792      1.00000
     92       0.8146      1.00000
     93       0.8705      1.00000
     94       0.8901      1.00000
     95       0.9499      1.00000
     96       1.0611      1.00000
     97       1.0881      1.00000
     98       1.1174      1.00000
     99       1.1688      1.00000
    100       1.1971      1.00000
    101       1.1999      1.00000
    102       1.2289      1.00000
    103       1.2846      1.00000
    104       1.3687      1.00000
    105       1.3958      1.00000
    106       1.5187      1.00000
    107       1.5900      1.00000
    108       1.6179      1.00000
    109       1.6756      1.00000
    110       1.7044      1.00000
    111       1.7252      1.00000
    112       1.7630      1.00000
    113       2.4640      1.00000
    114       2.4698      1.00000
    115       2.4942      1.00000
    116       2.5001      1.00000
    117       2.5492      1.00000
    118       2.5655      1.00000
    119       2.5840      1.00000
    120       2.5942      1.00000
    121       2.6079      1.00000
    122       2.6377      1.00000
    123       2.6417      1.00000
    124       2.6637      1.00000
    125       2.6855      1.00000
    126       2.6956      1.00000
    127       2.7043      1.00000
    128       2.7171      1.00000
    129       2.7502      1.00000
    130       2.7777      1.00000
    131       2.8092      1.00000
    132       2.8294      1.00000
    133       2.8385      1.00000
    134       2.8835      1.00000
    135       2.9136      1.00000
    136       2.9233      1.00000
    137       2.9635      1.00000
    138       2.9841      1.00000
    139       3.0329      1.00000
    140       3.0651      1.00000
    141       3.1148      1.00000
    142       3.1197      1.00000
    143       3.1309      1.00000
    144       3.1543      1.00000
    145       3.1848      1.00000
    146       3.1967      1.00000
    147       3.2049      1.00000
    148       3.2136      1.00000
    149       3.2345      1.00000
    150       3.2492      1.00000
    151       3.2652      1.00000
    152       3.2760      1.00000
    153       3.3047      1.00000
    154       3.3419      1.00000
    155       3.3663      1.00000
    156       3.3845      1.00000
    157       3.4464      1.00000
    158       3.5250      1.00000
    159       3.5587      1.00000
    160       3.9999      0.11417
    161       4.2734      0.00000
    162       4.4431      0.00000
    163       4.4667      0.00000
    164       4.7665      0.00000
    165       4.8507      0.00000
    166       4.8640      0.00000
    167       4.9766      0.00000
    168       5.0167      0.00000
    169       5.0212      0.00000
    170       5.0478      0.00000
    171       5.1256      0.00000
    172       5.1467      0.00000
    173       5.1961      0.00000
    174       5.2224      0.00000
    175       5.2713      0.00000
    176       5.3045      0.00000
    177       5.3304      0.00000
    178       5.3807      0.00000
    179       5.4307      0.00000
    180       5.4507      0.00000
    181       5.5513      0.00000
    182       5.5821      0.00000
    183       5.6455      0.00000
    184       5.6876      0.00000
    185       5.7243      0.00000
    186       5.7510      0.00000
    187       5.7774      0.00000
    188       5.8150      0.00000
    189       5.8480      0.00000
    190       5.8697      0.00000
    191       5.8972      0.00000
    192       5.9253      0.00000
    193       6.2738      0.00000
    194       6.3494      0.00000
    195       6.3838      0.00000
    196       6.4088      0.00000
    197       6.4381      0.00000
    198       6.4993      0.00000
    199       6.5271      0.00000
    200       6.5509      0.00000
    201       6.5821      0.00000
    202       6.6155      0.00000
    203       6.6601      0.00000
    204       6.6767      0.00000
    205       6.6937      0.00000
    206       6.7087      0.00000
    207       6.7600      0.00000
    208       6.7925      0.00000
    209       8.7508      0.00000
    210       8.9222      0.00000
    211       8.9547      0.00000
    212       8.9952      0.00000
    213       9.9899      0.00000
    214      10.0283      0.00000
    215      10.1091      0.00000
    216      10.1502      0.00000
    217      10.1548      0.00000
    218      10.1995      0.00000
    219      10.2456      0.00000
    220      10.3352      0.00000
    221      10.4412      0.00000
    222      10.4892      0.00000
    223      10.4976      0.00000
    224      10.6230      0.00000
    225      10.6684      0.00000
    226      10.7505      0.00000
    227      10.8090      0.00000
    228      10.8566      0.00000
    229      10.9930      0.00000
    230      11.0310      0.00000
    231      11.0634      0.00000
    232      11.1031      0.00000
    233      11.2059      0.00000
    234      11.2432      0.00000
    235      11.3059      0.00000
    236      11.4046      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5991      1.00000
      2     -12.4496      1.00000
      3     -12.2241      1.00000
      4     -12.0253      1.00000
      5     -11.9519      1.00000
      6     -11.9050      1.00000
      7     -11.7392      1.00000
      8     -11.6613      1.00000
      9     -11.5639      1.00000
     10     -11.4260      1.00000
     11     -11.4052      1.00000
     12     -11.3581      1.00000
     13     -11.2309      1.00000
     14     -11.1740      1.00000
     15     -11.1655      1.00000
     16     -11.0814      1.00000
     17      -8.8647      1.00000
     18      -8.8540      1.00000
     19      -8.8276      1.00000
     20      -8.8167      1.00000
     21      -8.7564      1.00000
     22      -8.7156      1.00000
     23      -8.6827      1.00000
     24      -8.6439      1.00000
     25      -8.5670      1.00000
     26      -8.5482      1.00000
     27      -8.5056      1.00000
     28      -8.3555      1.00000
     29      -8.2959      1.00000
     30      -8.1782      1.00000
     31      -8.1488      1.00000
     32      -8.0393      1.00000
     33      -3.6938      1.00000
     34      -3.6864      1.00000
     35      -3.6165      1.00000
     36      -3.5817      1.00000
     37      -3.4905      1.00000
     38      -3.4677      1.00000
     39      -3.3337      1.00000
     40      -3.2873      1.00000
     41      -3.1080      1.00000
     42      -3.0804      1.00000
     43      -3.0318      1.00000
     44      -2.9800      1.00000
     45      -2.8652      1.00000
     46      -2.8223      1.00000
     47      -2.7114      1.00000
     48      -2.6790      1.00000
     49      -2.6380      1.00000
     50      -2.5128      1.00000
     51      -2.4920      1.00000
     52      -2.3357      1.00000
     53      -2.2359      1.00000
     54      -2.0915      1.00000
     55      -1.8360      1.00000
     56      -1.7942      1.00000
     57      -1.6199      1.00000
     58      -1.4933      1.00000
     59      -1.4424      1.00000
     60      -1.3966      1.00000
     61      -1.2480      1.00000
     62      -1.2019      1.00000
     63      -1.0944      1.00000
     64      -1.0798      1.00000
     65      -0.9933      1.00000
     66      -0.9042      1.00000
     67      -0.8004      1.00000
     68      -0.7721      1.00000
     69      -0.6851      1.00000
     70      -0.6640      1.00000
     71      -0.5897      1.00000
     72      -0.5743      1.00000
     73      -0.5641      1.00000
     74      -0.5136      1.00000
     75      -0.4159      1.00000
     76      -0.3892      1.00000
     77      -0.3502      1.00000
     78      -0.2531      1.00000
     79      -0.1533      1.00000
     80      -0.0810      1.00000
     81      -0.0486      1.00000
     82       0.0400      1.00000
     83       0.1496      1.00000
     84       0.2304      1.00000
     85       0.2615      1.00000
     86       0.2752      1.00000
     87       0.3161      1.00000
     88       0.3542      1.00000
     89       0.3989      1.00000
     90       0.4704      1.00000
     91       0.5374      1.00000
     92       0.5688      1.00000
     93       0.6288      1.00000
     94       0.6529      1.00000
     95       0.6971      1.00000
     96       0.7193      1.00000
     97       0.7824      1.00000
     98       0.8695      1.00000
     99       0.9004      1.00000
    100       0.9221      1.00000
    101       0.9791      1.00000
    102       0.9842      1.00000
    103       1.0793      1.00000
    104       1.1041      1.00000
    105       1.1570      1.00000
    106       1.3431      1.00000
    107       1.4347      1.00000
    108       1.4882      1.00000
    109       1.5857      1.00000
    110       1.6133      1.00000
    111       1.8001      1.00000
    112       1.8527      1.00000
    113       2.5307      1.00000
    114       2.5680      1.00000
    115       2.5780      1.00000
    116       2.6096      1.00000
    117       2.6157      1.00000
    118       2.6514      1.00000
    119       2.6798      1.00000
    120       2.6924      1.00000
    121       2.7010      1.00000
    122       2.7373      1.00000
    123       2.7809      1.00000
    124       2.7983      1.00000
    125       2.8157      1.00000
    126       2.8287      1.00000
    127       2.8537      1.00000
    128       2.8596      1.00000
    129       2.8668      1.00000
    130       2.9065      1.00000
    131       2.9187      1.00000
    132       2.9569      1.00000
    133       2.9753      1.00000
    134       2.9841      1.00000
    135       2.9990      1.00000
    136       3.0106      1.00000
    137       3.0509      1.00000
    138       3.0785      1.00000
    139       3.0992      1.00000
    140       3.1137      1.00000
    141       3.1431      1.00000
    142       3.1649      1.00000
    143       3.1771      1.00000
    144       3.1958      1.00000
    145       3.2184      1.00000
    146       3.2312      1.00000
    147       3.2596      1.00000
    148       3.2972      1.00000
    149       3.3070      1.00000
    150       3.3260      1.00000
    151       3.3481      1.00000
    152       3.3666      1.00000
    153       3.3852      1.00000
    154       3.4060      1.00000
    155       3.4454      1.00000
    156       3.4595      1.00000
    157       3.5433      1.00000
    158       3.6689      1.00000
    159       3.6733      1.00000
    160       4.1710      0.00000
    161       4.2837      0.00000
    162       4.3739      0.00000
    163       4.4399      0.00000
    164       4.7539      0.00000
    165       4.7923      0.00000
    166       4.8297      0.00000
    167       4.9464      0.00000
    168       5.0069      0.00000
    169       5.1130      0.00000
    170       5.1660      0.00000
    171       5.1834      0.00000
    172       5.2120      0.00000
    173       5.2345      0.00000
    174       5.2418      0.00000
    175       5.3020      0.00000
    176       5.3429      0.00000
    177       5.4174      0.00000
    178       5.4406      0.00000
    179       5.4815      0.00000
    180       5.4987      0.00000
    181       5.5686      0.00000
    182       5.6004      0.00000
    183       5.6667      0.00000
    184       5.7140      0.00000
    185       5.7594      0.00000
    186       5.7755      0.00000
    187       5.8663      0.00000
    188       5.8990      0.00000
    189       5.9918      0.00000
    190       5.9961      0.00000
    191       6.0333      0.00000
    192       6.0889      0.00000
    193       6.2077      0.00000
    194       6.2163      0.00000
    195       6.2714      0.00000
    196       6.3595      0.00000
    197       6.3940      0.00000
    198       6.4125      0.00000
    199       6.4290      0.00000
    200       6.5183      0.00000
    201       6.5369      0.00000
    202       6.5945      0.00000
    203       6.6324      0.00000
    204       6.7067      0.00000
    205       6.7348      0.00000
    206       6.7884      0.00000
    207       6.8183      0.00000
    208       6.9868      0.00000
    209       8.6587      0.00000
    210       8.8599      0.00000
    211       8.9070      0.00000
    212       8.9602      0.00000
    213       9.8176      0.00000
    214       9.9109      0.00000
    215       9.9459      0.00000
    216      10.0036      0.00000
    217      10.1188      0.00000
    218      10.1809      0.00000
    219      10.2320      0.00000
    220      10.2670      0.00000
    221      10.3499      0.00000
    222      10.4035      0.00000
    223      10.4443      0.00000
    224      10.4664      0.00000
    225      10.5237      0.00000
    226      10.5844      0.00000
    227      10.6270      0.00000
    228      10.6743      0.00000
    229      10.7143      0.00000
    230      10.8103      0.00000
    231      10.8863      0.00000
    232      10.9174      0.00000
    233      10.9912      0.00000
    234      11.0212      0.00000
    235      11.2012      0.00000
    236      11.2413      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -5.930  -0.053  -0.026  -0.022  -0.058  -0.547   0.015   0.008
 -0.053  -5.911  -0.059   0.062  -0.007   0.015  -0.551   0.017
 -0.026  -0.059  -5.983   0.024  -0.000   0.008   0.017  -0.530
 -0.022   0.062   0.024  -5.918  -0.037   0.006  -0.018  -0.007
 -0.058  -0.007  -0.000  -0.037  -5.982   0.017   0.002   0.001
 -0.547   0.015   0.008   0.006   0.017   0.892  -0.004  -0.002
  0.015  -0.551   0.017  -0.018   0.002  -0.004   0.893  -0.005
  0.008   0.017  -0.530  -0.007   0.001  -0.002  -0.005   0.887
  0.006  -0.018  -0.007  -0.550   0.010  -0.002   0.006   0.003
  0.017   0.002   0.001   0.010  -0.532  -0.006  -0.001  -0.000
 -0.014   0.007  -0.000   0.009  -0.002   0.004  -0.001  -0.000
  0.001  -0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000
  0.003  -0.002   0.002  -0.000   0.006  -0.002   0.000  -0.000
 -0.000  -0.004  -0.001   0.002   0.000   0.000   0.001   0.000
 -0.002  -0.000  -0.005  -0.001   0.007   0.000   0.000   0.002
  0.005   0.002  -0.002   0.000  -0.006  -0.001  -0.001   0.001
  0.000   0.005   0.002   0.005  -0.000  -0.000  -0.001  -0.001
  0.003   0.000  -0.001   0.002   0.002  -0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -6.022  -0.057  -0.011  -0.055  -0.065  -0.519   0.016   0.004
 -0.057  -6.058  -0.047   0.046  -0.036   0.016  -0.507   0.014
 -0.011  -0.047  -6.090   0.046   0.024   0.004   0.014  -0.498
 -0.055   0.046   0.046  -6.031  -0.067   0.015  -0.014  -0.014
 -0.065  -0.036   0.024  -0.067  -6.100   0.019   0.011  -0.006
 -0.519   0.016   0.004   0.015   0.019   0.884  -0.005  -0.001
  0.016  -0.507   0.014  -0.014   0.011  -0.005   0.880  -0.004
  0.004   0.014  -0.498  -0.014  -0.006  -0.001  -0.004   0.877
  0.015  -0.014  -0.014  -0.517   0.019  -0.004   0.004   0.004
  0.019   0.011  -0.006   0.019  -0.497  -0.006  -0.003   0.002
 -0.008   0.006   0.003   0.012  -0.000   0.002  -0.001  -0.001
  0.001  -0.001  -0.000  -0.002  -0.000  -0.000   0.000   0.000
  0.002   0.000   0.002   0.001   0.006  -0.002  -0.000  -0.000
  0.001  -0.004  -0.001   0.002   0.001  -0.000   0.001   0.000
 -0.001   0.001  -0.005   0.002   0.008  -0.000  -0.000   0.002
  0.005   0.002  -0.002  -0.000  -0.006  -0.001  -0.000   0.001
 -0.000   0.005   0.002   0.006  -0.000   0.000  -0.001  -0.001
  0.003  -0.000  -0.001   0.001   0.002  -0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.579  -0.099   0.071  -0.099  -0.293   0.136   0.050  -0.005   0.043   0.131  -0.032   0.025   0.018   0.005   0.057  -0.014
 -0.099   1.517  -0.184   0.108  -0.183   0.057   0.207   0.140  -0.093   0.103  -0.023   0.007   0.005   0.008   0.016  -0.003
  0.071  -0.184   1.306   0.246   0.057  -0.000   0.144   0.342  -0.145   0.036   0.057  -0.028  -0.020  -0.003  -0.076   0.004
 -0.099   0.108   0.246   1.610  -0.099   0.034  -0.097  -0.143   0.136   0.020  -0.033   0.029   0.010   0.001   0.036  -0.001
 -0.293  -0.183   0.057  -0.099   1.271   0.134   0.106   0.047   0.023   0.288  -0.066   0.044   0.038   0.016   0.111   0.004
  0.136   0.057  -0.000   0.034   0.134   0.153   0.030   0.008   0.024   0.100  -0.093   0.046   0.025   0.016   0.055  -0.003
  0.050   0.207   0.144  -0.097   0.106   0.030   0.180   0.107  -0.046   0.073   0.023  -0.012   0.008   0.007   0.013  -0.001
 -0.005   0.140   0.342  -0.143   0.047   0.008   0.107   0.264  -0.108   0.033   0.047  -0.024  -0.009  -0.010  -0.044   0.002
  0.043  -0.093  -0.145   0.136   0.023   0.024  -0.046  -0.108   0.153   0.014  -0.013   0.008   0.017   0.019   0.054  -0.002
  0.131   0.103   0.036   0.020   0.288   0.100   0.073   0.033   0.014   0.228  -0.081   0.041   0.024   0.019   0.075  -0.003
 -0.032  -0.023   0.057  -0.033  -0.066  -0.093   0.023   0.047  -0.013  -0.081   1.099  -0.381   0.035   0.026   0.106  -0.004
  0.025   0.007  -0.028   0.029   0.044   0.046  -0.012  -0.024   0.008   0.041  -0.381   0.197  -0.009  -0.012  -0.038   0.002
  0.018   0.005  -0.020   0.010   0.038   0.025   0.008  -0.009   0.017   0.024   0.035  -0.009   0.230   0.002  -0.041  -0.020
  0.005   0.008  -0.003   0.001   0.016   0.016   0.007  -0.010   0.019   0.019   0.026  -0.012   0.002   0.242  -0.015  -0.000
  0.057   0.016  -0.076   0.036   0.111   0.055   0.013  -0.044   0.054   0.075   0.106  -0.038  -0.041  -0.015   0.133   0.003
 -0.014  -0.003   0.004  -0.001   0.004  -0.003  -0.001   0.002  -0.002  -0.003  -0.004   0.002  -0.020  -0.000   0.003   0.002
 -0.000  -0.006  -0.003  -0.013  -0.000  -0.002  -0.001   0.001  -0.002  -0.003  -0.003   0.002  -0.000  -0.020   0.001   0.000
 -0.008  -0.001   0.009  -0.005  -0.015  -0.006  -0.002   0.006  -0.006  -0.010  -0.013   0.006   0.003   0.001  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.010  -0.002   0.014  -0.026  -0.002   0.009  -0.005  -0.003   0.004  -0.003  -0.003  -0.004  -0.003   0.004   0.003   0.000
 -0.002  -0.057   0.011  -0.013  -0.023   0.003   0.027  -0.004   0.005   0.010  -0.009  -0.002   0.005   0.000   0.007   0.000
  0.014   0.011  -0.026   0.017   0.018  -0.003  -0.005   0.013  -0.003  -0.004   0.001  -0.001  -0.005  -0.003  -0.005  -0.000
 -0.026  -0.013   0.017  -0.028  -0.023   0.007   0.006  -0.004   0.014   0.008  -0.010  -0.005   0.005   0.000   0.009   0.000
 -0.002  -0.023   0.018  -0.023  -0.031  -0.000   0.003  -0.001   0.002   0.013   0.002  -0.000   0.001   0.003   0.002  -0.000
  0.009   0.003  -0.003   0.007  -0.000   0.001   0.001  -0.000   0.000   0.002  -0.002   0.000   0.001  -0.001  -0.000  -0.000
 -0.005   0.027  -0.005   0.006   0.003   0.001   0.001   0.002  -0.003   0.001  -0.001   0.000  -0.001   0.001  -0.001  -0.000
 -0.003  -0.004   0.013  -0.004  -0.001  -0.000   0.002   0.003  -0.001  -0.000   0.001  -0.000   0.001   0.001  -0.000   0.000
  0.004   0.005  -0.003   0.014   0.002   0.000  -0.003  -0.001   0.001  -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000
 -0.003   0.010  -0.004   0.008   0.013   0.002   0.001  -0.000  -0.000   0.003  -0.003   0.001  -0.001  -0.001   0.001   0.000
 -0.003  -0.009   0.001  -0.010   0.002  -0.002  -0.001   0.001  -0.001  -0.003  -0.001  -0.005   0.000   0.001  -0.001  -0.000
 -0.004  -0.002  -0.001  -0.005  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.005   0.003  -0.000  -0.000  -0.001   0.000
 -0.003   0.005  -0.005   0.005   0.001   0.001  -0.001   0.001  -0.001  -0.001   0.000  -0.000   0.003  -0.002  -0.001  -0.000
  0.004   0.000  -0.003   0.000   0.003  -0.001   0.001   0.001  -0.000  -0.001   0.001  -0.000  -0.002   0.000  -0.001  -0.000
  0.003   0.007  -0.005   0.009   0.002  -0.000  -0.001  -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.001  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000


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



 DIPCOR: dipole corrections for dipol
 direction  3 min pos   491,
 dipolmoment          -0.048115      0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]     -1812.054178

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction            0.000218 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)

 
  *************** adding dipol energy to TOTEN NOW **************** 
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.393   0.508   6.473   7.374
  2        0.405   0.539   6.361   7.305
  3        0.416   0.606   6.481   7.503
  4        0.416   0.606   6.482   7.504
  5        0.417   0.612   6.484   7.513
  6        0.417   0.612   6.485   7.514
  7        0.417   0.612   6.484   7.512
  8        0.417   0.612   6.484   7.513
  9        0.417   0.612   6.485   7.514
 10        0.417   0.612   6.486   7.515
 11        0.417   0.613   6.485   7.514
 12        0.417   0.613   6.485   7.514
 13        0.416   0.605   6.483   7.503
 14        0.416   0.605   6.483   7.504
 15        0.393   0.510   6.472   7.375
 16        0.393   0.510   6.477   7.380
 17        1.357   2.299   0.000   3.656
 18        1.358   2.294   0.000   3.651
 19        1.345   2.298   0.000   3.643
 20        1.345   2.297   0.000   3.642
 21        1.350   2.273   0.000   3.623
 22        1.355   2.294   0.000   3.649
 23        1.350   2.292   0.000   3.641
 24        1.348   2.292   0.000   3.641
 25        1.348   2.292   0.000   3.640
 26        1.348   2.292   0.000   3.641
 27        1.348   2.293   0.000   3.641
 28        1.348   2.293   0.000   3.641
 29        1.348   2.292   0.000   3.640
 30        1.348   2.293   0.000   3.641
 31        1.348   2.292   0.000   3.640
 32        1.348   2.292   0.000   3.640
 33        1.348   2.292   0.000   3.640
 34        1.348   2.292   0.000   3.640
 35        1.348   2.292   0.000   3.640
 36        1.348   2.292   0.000   3.640
 37        1.348   2.293   0.000   3.641
 38        1.348   2.292   0.000   3.640
 39        1.348   2.293   0.000   3.641
 40        1.348   2.293   0.000   3.641
 41        1.349   2.292   0.000   3.641
 42        1.349   2.292   0.000   3.641
 43        1.350   2.272   0.000   3.622
 44        1.350   2.271   0.000   3.622
 45        1.343   2.295   0.000   3.638
 46        1.343   2.294   0.000   3.638
 47        1.356   2.295   0.000   3.650
 48        1.356   2.294   0.000   3.650
------------------------------------------------
tot       49.756  82.709 103.589 236.055
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.003  -0.156  -0.153
  2        0.022   0.032   1.764   1.818
  3       -0.000   0.002   0.012   0.014
  4        0.000   0.003   0.036   0.039
  5       -0.000   0.000   0.003   0.003
  6        0.000  -0.000   0.014   0.014
  7       -0.000  -0.000  -0.000  -0.000
  8       -0.000  -0.000   0.002   0.002
  9       -0.000   0.000  -0.000  -0.000
 10       -0.000  -0.000  -0.001  -0.001
 11       -0.000  -0.000  -0.001  -0.001
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14       -0.000  -0.000  -0.004  -0.004
 15        0.000   0.000   0.003   0.004
 16       -0.000   0.000  -0.011  -0.011
 17        0.000  -0.007   0.000  -0.007
 18        0.001  -0.013   0.000  -0.012
 19       -0.002  -0.020   0.000  -0.021
 20       -0.000  -0.012   0.000  -0.012
 21       -0.001   0.004   0.000   0.003
 22        0.010   0.016   0.000   0.027
 23        0.000   0.001   0.000   0.001
 24       -0.001  -0.002   0.000  -0.003
 25        0.000  -0.001   0.000  -0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000  -0.000
 29        0.000   0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000   0.001   0.000   0.001
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.001   0.000  -0.002
 48       -0.000  -0.001   0.000  -0.002
------------------------------------------------
tot        0.030   0.004   1.662   1.697
 
    CHARGE:  cpu time    2.15: real time    2.16
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time   13.78: real time   13.83
    STRESS:  cpu time   41.57: real time   41.84
    FORCOR:  cpu time    0.38: real time    0.38
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   728.40765   728.40765   728.40765
  Ewald  ************ 90564.56773 90641.90059     0.57327     0.63290    -1.09234
  Hartree-94060.22911 95877.85548 95924.98679     0.36900    -0.48815     1.49132
  E(xc)   -1314.45247 -1313.16792 -1312.84618    -0.18411     0.14820    -0.14899
  Local  191713.29888************************    -1.66327     1.11833    -2.90332
  n-local  1834.64967  1844.02336  1845.74186    -1.42605     0.44842    -0.26137
  augment    47.63154    49.02989    47.77879     1.11257    -0.95992     1.28914
  Kinetic  3833.67876  3807.76605  3808.18571     0.55381    -1.12554     2.73638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.72161   -10.48122    -7.52678    -0.66478    -0.22576     1.11081
  in kB     -11.20975   -17.47973   -12.55254    -1.10866    -0.37650     1.85252
  external pressure =      -13.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      960.70
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.430155000  0.000000000     0.000000000  0.184156806  0.000000000
     0.000000000  0.000000000  5.430155000     0.000000000  0.000000000  0.184156806
    32.580930000  0.000000000  0.000000000     0.030692801  0.000000000  0.000000000

  length of vectors
     5.430155000  5.430155000 32.580930000     0.184156806  0.184156806  0.030692801


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.230E+04 0.342E+02 0.195E+02   -.230E+04 -.323E+02 -.186E+02   -.291E+01 -.140E+01 -.275E+00   0.515E-01 -.189E-01 0.684E-02
   0.230E+04 -.340E+02 0.185E+02   -.230E+04 0.326E+02 -.178E+02   -.137E+01 0.982E+00 -.365E+00   -.112E+00 0.361E-01 -.376E-01
   0.164E+04 0.187E+01 0.192E-01   -.164E+04 -.183E+01 0.269E-01   -.839E-01 -.209E+00 -.124E+00   0.207E+00 0.700E-01 0.247E-01
   0.164E+04 -.178E+01 -.112E+01   -.164E+04 0.178E+01 0.116E+01   -.219E+00 -.333E-01 0.131E+00   0.255E+00 -.557E-01 -.917E-01
   0.982E+03 -.143E+00 -.167E+00   -.982E+03 0.152E+00 0.176E+00   -.824E-01 0.186E-01 0.148E-01   0.107E-01 -.224E-02 -.275E-02
   0.982E+03 0.136E+00 -.211E-01   -.982E+03 -.133E+00 0.143E-01   0.799E-01 0.819E-02 -.164E-01   -.115E-01 0.216E-02 0.428E-02
   0.327E+03 0.284E-02 0.142E-01   -.327E+03 0.649E-02 -.517E-02   0.369E-02 0.502E-03 -.508E-02   -.295E-01 -.891E-02 -.361E-02
   0.327E+03 0.370E-02 -.104E-01   -.327E+03 -.657E-02 0.171E-02   -.161E-02 -.387E-02 0.188E-02   -.271E-01 0.371E-02 0.560E-02
   -.327E+03 0.958E-02 0.945E-02   0.327E+03 -.110E-01 -.176E-02   0.429E-02 -.438E-02 -.814E-03   -.200E+00 0.625E-02 -.448E-02
   -.327E+03 -.112E-01 0.146E-02   0.327E+03 0.110E-01 -.217E-02   0.119E-01 0.279E-02 -.325E-03   -.203E+00 -.234E-02 0.337E-02
   -.982E+03 0.220E+00 -.126E+00   0.982E+03 -.247E+00 0.129E+00   0.446E-01 -.174E-02 0.920E-02   -.251E+00 0.132E-01 0.100E-01
   -.982E+03 -.229E+00 -.111E+00   0.982E+03 0.252E+00 0.132E+00   0.473E-01 0.276E-03 0.146E-01   -.259E+00 -.782E-02 -.128E-01
   -.164E+04 -.139E+01 -.432E+00   0.164E+04 0.144E+01 0.543E+00   0.483E-01 -.351E-01 -.159E+00   -.114E+00 -.160E-01 -.169E-01
   -.164E+04 0.141E+01 -.441E+00   0.164E+04 -.147E+01 0.535E+00   0.478E-01 0.313E-01 -.160E+00   -.117E+00 0.212E-01 0.402E-02
   -.231E+04 -.347E+02 0.194E+02   0.230E+04 0.327E+02 -.184E+02   0.304E+01 0.151E+01 -.303E+00   0.607E-01 0.586E-02 -.187E-01
   -.231E+04 0.347E+02 0.195E+02   0.230E+04 -.327E+02 -.186E+02   0.306E+01 -.151E+01 -.312E+00   0.307E-01 0.165E-01 0.117E-01
   0.180E+04 -.229E+02 -.125E+02   -.181E+04 0.218E+02 0.107E+02   0.475E+01 0.941E+00 0.138E+01   -.372E-01 -.129E+00 0.135E+00
   0.180E+04 0.227E+02 -.134E+02   -.181E+04 -.217E+02 0.115E+02   0.469E+01 -.798E+00 0.134E+01   -.709E-01 -.160E+00 -.869E-01
   0.161E+04 -.715E+01 -.445E+01   -.161E+04 0.946E+01 0.688E+01   -.253E+01 -.220E+01 -.253E+01   0.170E+00 0.124E+00 -.148E+00
   0.161E+04 0.841E+01 -.348E+01   -.161E+04 -.109E+02 0.587E+01   -.239E+01 0.262E+01 -.228E+01   0.208E+00 0.181E+00 0.558E-01
   0.134E+04 -.153E+01 -.279E+01   -.134E+04 0.357E+01 0.497E+01   0.710E+00 -.199E+01 -.213E+01   0.184E+00 -.151E-01 0.574E-02
   0.134E+04 0.101E+01 -.185E+01   -.134E+04 -.252E+01 0.350E+01   0.335E+01 0.135E+01 -.136E+01   0.388E+00 -.839E-01 0.704E-01
   0.111E+04 0.262E+01 0.216E+01   -.111E+04 -.435E+01 -.387E+01   -.149E+01 0.159E+01 0.160E+01   0.759E-01 0.569E-02 -.555E-01
   0.111E+04 -.252E+01 0.258E+01   -.111E+04 0.437E+01 -.433E+01   -.164E+01 -.178E+01 0.167E+01   0.911E-01 0.181E-02 0.479E-01
   0.852E+03 0.266E+01 0.237E+01   -.854E+03 -.450E+01 -.432E+01   0.167E+01 0.170E+01 0.178E+01   -.180E-01 0.573E-02 -.195E-01
   0.852E+03 -.253E+01 0.270E+01   -.854E+03 0.445E+01 -.458E+01   0.173E+01 -.176E+01 0.169E+01   -.328E-01 -.342E-02 0.284E-01
   0.621E+03 -.252E+01 -.249E+01   -.619E+03 0.436E+01 0.438E+01   -.171E+01 -.170E+01 -.173E+01   0.138E-01 -.332E-02 0.393E-02
   0.621E+03 0.247E+01 -.252E+01   -.619E+03 -.434E+01 0.435E+01   -.170E+01 0.172E+01 -.169E+01   0.312E-03 -.409E-02 -.667E-02
   0.361E+03 -.252E+01 -.251E+01   -.363E+03 0.438E+01 0.438E+01   0.169E+01 -.172E+01 -.172E+01   -.389E-02 0.471E-02 0.442E-02
   0.361E+03 0.250E+01 -.251E+01   -.363E+03 -.438E+01 0.437E+01   0.176E+01 0.172E+01 -.171E+01   -.580E-02 0.793E-02 -.664E-03
   0.130E+03 0.251E+01 0.250E+01   -.128E+03 -.437E+01 -.437E+01   -.172E+01 0.172E+01 0.172E+01   -.653E-01 -.116E-01 -.600E-02
   0.130E+03 -.251E+01 0.251E+01   -.128E+03 0.437E+01 -.437E+01   -.170E+01 -.171E+01 0.172E+01   -.722E-01 0.270E-02 -.575E-02
   -.130E+03 0.249E+01 0.250E+01   0.128E+03 -.437E+01 -.437E+01   0.172E+01 0.172E+01 0.171E+01   -.132E+00 0.110E-01 0.123E-01
   -.130E+03 -.250E+01 0.249E+01   0.128E+03 0.437E+01 -.437E+01   0.173E+01 -.171E+01 0.172E+01   -.129E+00 -.756E-02 0.809E-02
   -.361E+03 -.250E+01 -.250E+01   0.363E+03 0.438E+01 0.437E+01   -.171E+01 -.172E+01 -.171E+01   -.183E+00 -.118E-01 -.109E-01
   -.361E+03 0.252E+01 -.250E+01   0.363E+03 -.438E+01 0.437E+01   -.171E+01 0.171E+01 -.173E+01   -.184E+00 0.816E-02 -.295E-02
   -.621E+03 -.247E+01 -.251E+01   0.619E+03 0.432E+01 0.435E+01   0.170E+01 -.171E+01 -.170E+01   -.195E+00 0.501E-02 -.426E-02
   -.621E+03 0.247E+01 -.251E+01   0.619E+03 -.432E+01 0.435E+01   0.170E+01 0.171E+01 -.170E+01   -.189E+00 -.505E-03 0.143E-02
   -.852E+03 0.262E+01 0.254E+01   0.854E+03 -.451E+01 -.441E+01   -.180E+01 0.172E+01 0.170E+01   -.176E+00 0.388E-02 -.292E-02
   -.852E+03 -.261E+01 0.252E+01   0.854E+03 0.450E+01 -.441E+01   -.180E+01 -.172E+01 0.170E+01   -.182E+00 -.822E-02 0.902E-02
   -.111E+04 0.247E+01 0.244E+01   0.111E+04 -.416E+01 -.414E+01   0.151E+01 0.157E+01 0.156E+01   -.135E+00 -.109E-02 -.522E-02
   -.111E+04 -.247E+01 0.238E+01   0.111E+04 0.417E+01 -.409E+01   0.150E+01 -.156E+01 0.156E+01   -.125E+00 -.845E-02 0.809E-02
   -.134E+04 -.154E+01 -.249E+01   0.134E+04 0.354E+01 0.461E+01   -.685E+00 -.200E+01 -.210E+01   -.815E-01 0.250E-01 0.137E-01
   -.134E+04 0.142E+01 -.242E+01   0.134E+04 -.347E+01 0.456E+01   -.675E+00 0.200E+01 -.211E+01   -.210E-01 0.992E-02 -.913E-02
   -.161E+04 -.772E+01 -.353E+01   0.161E+04 0.102E+02 0.619E+01   0.233E+01 -.238E+01 -.254E+01   0.255E-01 -.469E-01 0.473E-01
   -.161E+04 0.777E+01 -.352E+01   0.161E+04 -.101E+02 0.627E+01   0.233E+01 0.238E+01 -.254E+01   0.308E-01 -.364E-01 -.458E-01
   -.180E+04 -.230E+02 -.130E+02   0.181E+04 0.217E+02 0.112E+02   -.476E+01 0.106E+01 0.133E+01   0.185E-01 0.343E-01 -.441E-01
   -.180E+04 0.230E+02 -.132E+02   0.181E+04 -.218E+02 0.112E+02   -.476E+01 -.106E+01 0.133E+01   0.205E-01 0.423E-01 0.330E-01
 -----------------------------------------------------------------------------------------------
   -.228E+01 0.952E+00 0.741E+01   0.227E-12 0.135E-12 -.107E-13   0.381E+01 -.952E+00 -.732E+01   -.152E+01 0.480E-02 -.873E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.80917      0.00636      2.72455         1.322100      0.447011      0.591507
      6.79798      2.70990      0.00689         0.300380     -0.313720      0.261647
      9.50381     -0.00084     -0.00048         0.107069     -0.098635     -0.053048
      9.50382      2.71458      2.71567         0.068229     -0.087888      0.079128
     12.21785      0.00000      2.71508        -0.038665      0.025699      0.021139
     12.21785      2.71508      0.00000         0.069904      0.013758     -0.018809
     14.93292      0.00000      0.00000         0.002071      0.000822      0.000381
     14.93292      2.71508      2.71508         0.003624     -0.003141     -0.001127
     17.64801      0.00000      2.71508         0.006842      0.000314      0.002438
     17.64801      2.71508      0.00000         0.009582      0.000145      0.002374
     20.36308      0.00000      0.00000         0.004694     -0.015059      0.021841
     20.36308      2.71508      2.71508         0.005786      0.015328      0.022758
     23.07877      0.00034      2.71447         0.027149      0.005435     -0.064016
     23.07891      2.71483     -0.00074         0.026035     -0.008758     -0.062543
     25.77122     -0.00690      0.00925        -1.380384     -0.481850      0.623842
     25.77047      2.72228      2.72487        -1.363720      0.474840      0.613706
      6.15888      2.08578      2.08368        -0.336008     -0.293347     -0.333065
      6.15880      0.62679      4.79562        -0.328875      0.078396     -0.642376
      7.40224      3.34166      3.33776        -0.615810      0.233393     -0.247793
      7.40257      4.80843      0.62671        -0.562277      0.292250      0.168536
      8.86984      0.62543      3.34045        -0.371091      0.032038      0.059144
      8.87966      2.08747      0.62897         0.553420     -0.245013      0.359763
     10.13027      4.80304      2.08759         0.182748     -0.135246     -0.168639
     10.12999      3.34147      4.80391         0.144022      0.060945     -0.033743
     11.59304      2.09027      2.09027        -0.158280     -0.135911     -0.185265
     11.59304      0.62480      4.80535        -0.165621      0.163523     -0.157681
     12.84265      3.33988      3.33988         0.147196      0.137953      0.160687
     12.84265      4.80535      0.62480         0.157041     -0.158870      0.135012
     14.30811      0.62480      3.33988        -0.140101      0.151042      0.152201
     14.30811      2.09027      0.62480        -0.155028     -0.156157      0.155064
     15.55772      4.80535      2.09027         0.154171     -0.154049     -0.155860
     15.55772      3.33988      4.80535         0.149277      0.149705     -0.150178
     17.02321      2.09027      2.09027        -0.156099     -0.150819     -0.152684
     17.02321      0.62480      4.80535        -0.155788      0.152157     -0.151891
     18.27282      3.33988      3.33988         0.142371      0.148614      0.149309
     18.27282      4.80535      0.62480         0.142475     -0.149863      0.147516
     19.73828      0.62480      3.33988        -0.155588      0.144956      0.138672
     19.73828      2.09027      0.62480        -0.155891     -0.144848      0.138163
     20.98789      4.80535      2.09027         0.147899     -0.165361     -0.173800
     20.98789      3.33988      4.80535         0.148397      0.164982     -0.173633
     22.45009      2.08817      2.08808        -0.150854     -0.124951     -0.143206
     22.45015      0.62690      4.80312        -0.152148      0.124669     -0.141575
     23.71183      3.34020      3.34030         0.521355      0.033572      0.030741
     23.71134      4.80476      0.62554         0.530537     -0.029199      0.024727
     25.17957      0.62470      3.34185         0.639116      0.026817      0.161227
     25.17960      2.09010      0.62665         0.639941     -0.022253      0.163223
     26.42002      4.80201      2.08104         0.094543     -0.228473     -0.585957
     26.42007      3.34364      4.79621         0.094254      0.225045     -0.587856
 -----------------------------------------------------------------------------------
    total drift:                                0.009637      0.005178     -0.001676


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -284.41221794 eV

  energy  without entropy=     -284.40718588  energy(sigma->0) =     -284.40970191
 
 d Force = 0.2185980E+00[ 0.197E+00, 0.240E+00]  d Energy = 0.6926360E+00-0.474E+00
 d Force =-0.7016055E+02[-0.702E+02,-0.702E+02]  d Ewald  =-0.7016034E+02-0.210E-03


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


    POTLOK:  cpu time    0.39: real time    0.39


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.169E+00   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1807
 eigenvalue spectrum of G is  3.1807


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


    WAVPRE:  cpu time    0.05: real time    0.05
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      21788.42 KBytes
  max/ min on nodes  :       3246.19       2538.19

    ORTHCH:  cpu time    6.62: real time    6.66
     LOOP+:  cpu time  880.73: real time  884.69


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


    POTLOK:  cpu time    0.40: real time    0.40
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   61.09: real time   61.74
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.17: real time    2.18
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   63.70: real time   64.36

 eigenvalue-minimisations  : 12476
 total energy-change (2. order) :-0.1968921E+00  (-0.5639396E+01)
 number of electron     319.9999981 magnetization       1.8313888
 augmentation part       40.5211377 magnetization       1.2754630

 Broyden mixing:
  rms(total) = 0.25115E+00    rms(broyden)= 0.25015E+00
  rms(prec ) = 0.25807E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78596.70531373
  -Hartree energ DENC   =    -97929.71272346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.45771068
  PAW double counting   =     12050.34590744   -12080.86588328
  entropy T*S    EENTRO =        -0.00379827
  eigenvalues    EBANDS =      -489.68642739
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.60960162 eV

  energy without entropy =     -284.60580335  energy(sigma->0) =     -284.60770249


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




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


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.92: real time   10.99
  RMM-DIIS:  cpu time   34.66: real time   34.90
    ORTHCH:  cpu time    1.96: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.21: real time    2.22
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   50.16: real time   50.48

 eigenvalue-minimisations  : 12284
 total energy-change (2. order) :-0.4597388E+00  (-0.2037563E+00)
 number of electron     319.9999983 magnetization       1.8291141
 augmentation part       41.1160703 magnetization       1.4092469

 Broyden mixing:
  rms(total) = 0.65550E+00    rms(broyden)= 0.65547E+00
  rms(prec ) = 0.69978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2172
  0.2172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78596.70531373
  -Hartree energ DENC   =    -97944.14567666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.20336453
  PAW double counting   =     12050.28135466   -12079.85590164
  entropy T*S    EENTRO =        -0.00681665
  eigenvalues    EBANDS =      -476.40127730
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -285.06934042 eV

  energy without entropy =     -285.06252377  energy(sigma->0) =     -285.06593209


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




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


    POTLOK:  cpu time    0.43: real time    0.46
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.97: real time   11.01
  RMM-DIIS:  cpu time   35.89: real time   36.12
    ORTHCH:  cpu time    1.96: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.18: real time    2.18
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   51.49: real time   51.79

 eigenvalue-minimisations  : 13818
 total energy-change (2. order) : 0.2807454E+00  (-0.4805252E-01)
 number of electron     319.9999981 magnetization       1.8278995
 augmentation part       40.8193810 magnetization       1.2818497

 Broyden mixing:
  rms(total) = 0.22430E+00    rms(broyden)= 0.22425E+00
  rms(prec ) = 0.23420E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4677
  0.7773  0.1580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78596.70531373
  -Hartree energ DENC   =    -97933.77494409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.25030737
  PAW double counting   =     12055.72698900   -12085.75447685
  entropy T*S    EENTRO =        -0.00543022
  eigenvalues    EBANDS =      -486.08665285
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.78859498 eV

  energy without entropy =     -284.78316476  energy(sigma->0) =     -284.78587987


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




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


    POTLOK:  cpu time    0.36: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.25: real time   11.29
  RMM-DIIS:  cpu time   32.30: real time   32.50
    ORTHCH:  cpu time    1.97: real time    1.99
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.19: real time    2.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   48.12: real time   48.39

 eigenvalue-minimisations  : 12224
 total energy-change (2. order) :-0.3061436E-01  (-0.1389155E-01)
 number of electron     319.9999981 magnetization       1.8267869
 augmentation part       40.4179492 magnetization       1.3010215

 Broyden mixing:
  rms(total) = 0.22525E+00    rms(broyden)= 0.22524E+00
  rms(prec ) = 0.23778E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5184
  1.1153  0.1518  0.2882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78596.70531373
  -Hartree energ DENC   =    -97934.35761287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.31680913
  PAW double counting   =     12066.15325365   -12097.10612558
  entropy T*S    EENTRO =        -0.00493507
  eigenvalues    EBANDS =      -484.67621125
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.81920934 eV

  energy without entropy =     -284.81427427  energy(sigma->0) =     -284.81674180


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




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


    POTLOK:  cpu time    0.39: real time    0.40
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.01: real time   11.06
  RMM-DIIS:  cpu time   30.74: real time   30.89
    ORTHCH:  cpu time    1.96: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.19: real time    2.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   46.34: real time   46.56

 eigenvalue-minimisations  : 11614
 total energy-change (2. order) : 0.1817868E-01  (-0.6178433E-02)
 number of electron     319.9999982 magnetization       1.8238879
 augmentation part       40.5774263 magnetization       1.3109458

 Broyden mixing:
  rms(total) = 0.13873E+00    rms(broyden)= 0.13872E+00
  rms(prec ) = 0.14516E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  1.6651  0.5662  0.1490  0.2037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78596.70531373
  -Hartree energ DENC   =    -97936.28724524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.27050062
  PAW double counting   =     12065.92675366   -12096.74701869
  entropy T*S    EENTRO =        -0.00704332
  eigenvalues    EBANDS =      -482.81259034
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.80103066 eV

  energy without entropy =     -284.79398734  energy(sigma->0) =     -284.79750900


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




----------------------------------------- Iteration    3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.03: real time   11.08
  RMM-DIIS:  cpu time   30.13: real time   30.26
    ORTHCH:  cpu time    1.97: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.19: real time    2.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   45.75: real time   45.94

 eigenvalue-minimisations  : 11352
 total energy-change (2. order) :-0.1324245E-01  (-0.4465366E-02)
 number of electron     319.9999981 magnetization       1.8187588
 augmentation part       40.8535545 magnetization       1.3189578

 Broyden mixing:
  rms(total) = 0.13865E+00    rms(broyden)= 0.13865E+00
  rms(prec ) = 0.14644E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7251
  2.3066  0.7304  0.2555  0.1487  0.1845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78596.70531373
  -Hartree energ DENC   =    -97932.85249726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.17695382
  PAW double counting   =     12062.97368419   -12093.40286669
  entropy T*S    EENTRO =        -0.00668195
  eigenvalues    EBANDS =      -486.55847786
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.81427311 eV

  energy without entropy =     -284.80759115  energy(sigma->0) =     -284.81093213


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




----------------------------------------- Iteration    3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.00: real time   11.03
  RMM-DIIS:  cpu time   28.77: real time   28.86
    ORTHCH:  cpu time    1.98: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.28: real time    2.30
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   44.44: real time   44.59

 eigenvalue-minimisations  : 10773
 total energy-change (2. order) : 0.8443379E-03  (-0.2751341E-02)
 number of electron     319.9999981 magnetization       1.8153287
 augmentation part       40.8319225 magnetization       1.3220773

 Broyden mixing:
  rms(total) = 0.11296E+00    rms(broyden)= 0.11296E+00
  rms(prec ) = 0.11913E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  2.5090  0.7638  0.3319  0.2324  0.1464  0.1583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78596.70531373
  -Hartree energ DENC   =    -97931.94415675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.15860527
  PAW double counting   =     12065.56268959   -12096.08158348
  entropy T*S    EENTRO =        -0.00818348
  eigenvalues    EBANDS =      -487.35641259
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.81342877 eV

  energy without entropy =     -284.80524529  energy(sigma->0) =     -284.80933703


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




----------------------------------------- Iteration    3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.05: real time   11.13
  RMM-DIIS:  cpu time   25.57: real time   25.65
    ORTHCH:  cpu time    1.96: real time    1.96
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.19: real time    2.19
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.18: real time   41.35

 eigenvalue-minimisations  :  9436
 total energy-change (2. order) : 0.8890096E-02  (-0.1121555E-02)
 number of electron     319.9999981 magnetization       1.8115700
 augmentation part       40.6937337 magnetization       1.3274284

 Broyden mixing:
  rms(total) = 0.44456E-01    rms(broyden)= 0.44452E-01
  rms(prec ) = 0.46542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  2.5619  0.7782  0.6240  0.2877  0.1887  0.1471  0.1614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78596.70531373
  -Hartree energ DENC   =    -97933.79872936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.18113495
  PAW double counting   =     12068.84251302   -12099.61631741
  entropy T*S    EENTRO =        -0.00802420
  eigenvalues    EBANDS =      -485.26072833
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.80453867 eV

  energy without entropy =     -284.79651448  energy(sigma->0) =     -284.80052658


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




----------------------------------------- Iteration    3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.44: real time    0.44
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.02: real time   11.06
  RMM-DIIS:  cpu time   22.70: real time   22.77
    ORTHCH:  cpu time    1.96: real time    1.96
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   36.15: real time   36.27

 eigenvalue-minimisations  :  8260
 total energy-change (2. order) :-0.3780816E-03  (-0.3345350E-03)
 number of electron     319.9999981 magnetization       1.8115700
 augmentation part       40.6937337 magnetization       1.3274284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78596.70531373
  -Hartree energ DENC   =    -97934.45975193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.18064275
  PAW double counting   =     12069.72069143   -12100.54560404
  entropy T*S    EENTRO =        -0.00846690
  eigenvalues    EBANDS =      -484.54804072
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.80491676 eV

  energy without entropy =     -284.79644985  energy(sigma->0) =     -284.80068330


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.9698
  (the norm of the test charge is              1.0000)
       1 -45.1409       2 -45.4210       3 -45.1861       4 -45.2083       5 -45.2083
       6 -45.1923       7 -45.1811       8 -45.1812       9 -45.1703      10 -45.1703
      11 -45.1965      12 -45.1966      13 -45.1677      14 -45.1674      15 -45.1273
      16 -45.1273      17 -88.4045      18 -88.4063      19 -88.9622      20 -88.9056
      21 -89.0961      22 -88.8726      23 -88.9196      24 -88.9325      25 -88.9857
      26 -88.9804      27 -88.9749      28 -88.9755      29 -88.9771      30 -88.9681
      31 -88.9736      32 -88.9696      33 -88.9725      34 -88.9720      35 -88.9725
      36 -88.9723      37 -88.9677      38 -88.9674      39 -88.9618      40 -88.9616
      41 -88.8952      42 -88.8953      43 -89.0810      44 -89.0809      45 -88.8848
      46 -88.8844      47 -88.3879      48 -88.3878
 
 
 
 E-fermi :   3.9467     XC(G=0):  -8.1520     alpha+bet : -9.4007


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.2499      1.00000
      2     -13.0627      1.00000
      3     -12.7945      1.00000
      4     -12.4800      1.00000
      5     -12.1178      1.00000
      6     -11.7251      1.00000
      7     -11.3937      1.00000
      8     -11.2438      1.00000
      9     -11.2145      1.00000
     10     -11.2083      1.00000
     11     -11.1652      1.00000
     12     -11.1584      1.00000
     13     -11.0772      1.00000
     14     -11.0500      1.00000
     15     -10.7962      1.00000
     16     -10.7443      1.00000
     17      -8.8220      1.00000
     18      -8.8077      1.00000
     19      -8.7808      1.00000
     20      -8.7435      1.00000
     21      -8.7334      1.00000
     22      -8.7010      1.00000
     23      -8.6508      1.00000
     24      -8.6490      1.00000
     25      -8.5416      1.00000
     26      -8.3183      1.00000
     27      -8.2926      1.00000
     28      -8.2908      1.00000
     29      -7.9917      1.00000
     30      -7.7126      1.00000
     31      -7.5179      1.00000
     32      -7.4205      1.00000
     33      -3.4706      1.00000
     34      -3.4641      1.00000
     35      -3.3702      1.00000
     36      -3.3501      1.00000
     37      -3.2721      1.00000
     38      -3.2583      1.00000
     39      -3.1413      1.00000
     40      -3.0843      1.00000
     41      -3.0681      1.00000
     42      -3.0418      1.00000
     43      -2.8454      1.00000
     44      -2.8203      1.00000
     45      -2.7694      1.00000
     46      -2.5759      1.00000
     47      -2.5302      1.00000
     48      -2.5059      1.00000
     49      -2.4058      1.00000
     50      -2.3611      1.00000
     51      -2.2957      1.00000
     52      -2.1462      1.00000
     53      -2.0987      1.00000
     54      -2.0033      1.00000
     55      -1.9463      1.00000
     56      -1.7651      1.00000
     57      -1.7244      1.00000
     58      -1.6008      1.00000
     59      -1.3805      1.00000
     60      -1.3701      1.00000
     61      -1.3673      1.00000
     62      -1.3298      1.00000
     63      -1.2586      1.00000
     64      -1.2237      1.00000
     65      -1.2165      1.00000
     66      -1.2111      1.00000
     67      -1.1863      1.00000
     68      -1.1836      1.00000
     69      -1.1604      1.00000
     70      -1.1540      1.00000
     71      -1.1149      1.00000
     72      -1.0626      1.00000
     73      -1.0278      1.00000
     74      -0.7807      1.00000
     75      -0.7643      1.00000
     76      -0.5542      1.00000
     77      -0.4939      1.00000
     78      -0.4125      1.00000
     79      -0.3437      1.00000
     80      -0.3230      1.00000
     81      -0.3080      1.00000
     82      -0.2727      1.00000
     83      -0.2020      1.00000
     84      -0.1918      1.00000
     85      -0.1413      1.00000
     86      -0.1185      1.00000
     87      -0.0820      1.00000
     88      -0.0259      1.00000
     89       0.0476      1.00000
     90       0.1188      1.00000
     91       0.1368      1.00000
     92       0.1849      1.00000
     93       0.2146      1.00000
     94       0.2676      1.00000
     95       0.2840      1.00000
     96       0.3479      1.00000
     97       0.3958      1.00000
     98       0.4191      1.00000
     99       0.5925      1.00000
    100       0.6304      1.00000
    101       0.6737      1.00000
    102       0.6959      1.00000
    103       0.7950      1.00000
    104       0.8008      1.00000
    105       0.8101      1.00000
    106       0.8804      1.00000
    107       0.9232      1.00000
    108       1.0130      1.00000
    109       1.1654      1.00000
    110       1.3478      1.00000
    111       1.3830      1.00000
    112       1.4813      1.00000
    113       2.0539      1.00000
    114       2.3577      1.00000
    115       2.4251      1.00000
    116       2.4551      1.00000
    117       2.4911      1.00000
    118       2.5397      1.00000
    119       2.5579      1.00000
    120       2.5832      1.00000
    121       2.6903      1.00000
    122       2.7156      1.00000
    123       2.7791      1.00000
    124       2.7905      1.00000
    125       2.8227      1.00000
    126       2.8724      1.00000
    127       2.9036      1.00000
    128       2.9129      1.00000
    129       2.9431      1.00000
    130       2.9872      1.00000
    131       2.9941      1.00000
    132       3.0230      1.00000
    133       3.0347      1.00000
    134       3.0460      1.00000
    135       3.0619      1.00000
    136       3.0671      1.00000
    137       3.0876      1.00000
    138       3.1130      1.00000
    139       3.1201      1.00000
    140       3.1374      1.00000
    141       3.1403      1.00000
    142       3.1424      1.00000
    143       3.1582      1.00000
    144       3.1846      1.00000
    145       3.1870      1.00000
    146       3.1910      1.00000
    147       3.2086      1.00000
    148       3.2228      1.00000
    149       3.2363      1.00000
    150       3.2867      1.00000
    151       3.2984      1.00000
    152       3.3240      1.00000
    153       3.3714      1.00000
    154       3.3897      1.00000
    155       3.4182      1.00000
    156       3.4519      1.00000
    157       3.4668      1.00000
    158       3.5024      1.00000
    159       3.5109      1.00000
    160       3.5679      1.00000
    161       4.0000      0.06603
    162       4.2302      0.00000
    163       4.4734      0.00000
    164       4.5860      0.00000
    165       4.6299      0.00000
    166       4.6682      0.00000
    167       4.8107      0.00000
    168       4.8766      0.00000
    169       4.9006      0.00000
    170       4.9400      0.00000
    171       4.9608      0.00000
    172       4.9712      0.00000
    173       5.0211      0.00000
    174       5.1178      0.00000
    175       5.1504      0.00000
    176       5.2297      0.00000
    177       5.2670      0.00000
    178       5.3032      0.00000
    179       5.3864      0.00000
    180       5.7047      0.00000
    181       5.7877      0.00000
    182       6.0800      0.00000
    183       6.1206      0.00000
    184       6.1886      0.00000
    185       6.2030      0.00000
    186       6.2262      0.00000
    187       6.2616      0.00000
    188       6.3306      0.00000
    189       6.3893      0.00000
    190       6.4119      0.00000
    191       6.4151      0.00000
    192       6.4595      0.00000
    193       6.5177      0.00000
    194       6.5446      0.00000
    195       6.6113      0.00000
    196       6.6303      0.00000
    197       6.6589      0.00000
    198       6.7163      0.00000
    199       6.7225      0.00000
    200       6.7380      0.00000
    201       6.8226      0.00000
    202       6.9077      0.00000
    203       6.9287      0.00000
    204       6.9754      0.00000
    205       7.0345      0.00000
    206       7.1296      0.00000
    207       7.1970      0.00000
    208       7.2685      0.00000
    209       8.0959      0.00000
    210       8.2218      0.00000
    211       8.9186      0.00000
    212       9.1294      0.00000
    213       9.2883      0.00000
    214       9.6715      0.00000
    215       9.8658      0.00000
    216       9.9212      0.00000
    217       9.9826      0.00000
    218      10.1414      0.00000
    219      10.2330      0.00000
    220      10.3437      0.00000
    221      10.3858      0.00000
    222      10.3913      0.00000
    223      10.5093      0.00000
    224      10.6184      0.00000
    225      10.6759      0.00000
    226      10.7779      0.00000
    227      10.8664      0.00000
    228      10.9456      0.00000
    229      11.0137      0.00000
    230      11.0495      0.00000
    231      11.2106      0.00000
    232      11.2463      0.00000
    233      11.4891      0.00000
    234      11.5808      0.00000
    235      11.7675      0.00000
    236      11.8216      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1054      1.00000
      2     -12.9212      1.00000
      3     -12.6586      1.00000
      4     -12.3536      1.00000
      5     -12.0064      1.00000
      6     -11.6350      1.00000
      7     -11.4893      1.00000
      8     -11.3896      1.00000
      9     -11.3278      1.00000
     10     -11.2733      1.00000
     11     -11.2013      1.00000
     12     -11.1988      1.00000
     13     -11.1703      1.00000
     14     -11.1488      1.00000
     15     -10.8952      1.00000
     16     -10.8467      1.00000
     17      -8.7912      1.00000
     18      -8.7829      1.00000
     19      -8.7546      1.00000
     20      -8.7415      1.00000
     21      -8.7148      1.00000
     22      -8.6926      1.00000
     23      -8.6811      1.00000
     24      -8.6159      1.00000
     25      -8.5033      1.00000
     26      -8.3601      1.00000
     27      -8.2734      1.00000
     28      -8.2327      1.00000
     29      -8.0894      1.00000
     30      -7.8536      1.00000
     31      -7.6739      1.00000
     32      -7.6158      1.00000
     33      -3.7538      1.00000
     34      -3.7510      1.00000
     35      -3.5569      1.00000
     36      -3.5425      1.00000
     37      -3.3726      1.00000
     38      -3.2713      1.00000
     39      -3.2035      1.00000
     40      -3.1498      1.00000
     41      -3.0429      1.00000
     42      -2.9829      1.00000
     43      -2.8751      1.00000
     44      -2.7921      1.00000
     45      -2.7146      1.00000
     46      -2.6082      1.00000
     47      -2.4728      1.00000
     48      -2.4124      1.00000
     49      -2.2990      1.00000
     50      -2.2467      1.00000
     51      -2.2247      1.00000
     52      -2.1970      1.00000
     53      -2.1755      1.00000
     54      -2.1468      1.00000
     55      -1.9532      1.00000
     56      -1.8808      1.00000
     57      -1.7907      1.00000
     58      -1.7654      1.00000
     59      -1.7186      1.00000
     60      -1.6879      1.00000
     61      -1.6442      1.00000
     62      -1.6097      1.00000
     63      -1.3917      1.00000
     64      -1.3305      1.00000
     65      -1.2298      1.00000
     66      -1.2183      1.00000
     67      -1.1783      1.00000
     68      -0.8947      1.00000
     69      -0.7761      1.00000
     70      -0.7321      1.00000
     71      -0.6652      1.00000
     72      -0.6423      1.00000
     73      -0.6133      1.00000
     74      -0.5996      1.00000
     75      -0.5412      1.00000
     76      -0.4583      1.00000
     77      -0.4318      1.00000
     78      -0.3585      1.00000
     79      -0.3354      1.00000
     80      -0.2231      1.00000
     81      -0.1678      1.00000
     82      -0.1430      1.00000
     83      -0.0953      1.00000
     84      -0.0546      1.00000
     85      -0.0332      1.00000
     86       0.0043      1.00000
     87       0.0411      1.00000
     88       0.0860      1.00000
     89       0.1179      1.00000
     90       0.1392      1.00000
     91       0.1628      1.00000
     92       0.2045      1.00000
     93       0.2276      1.00000
     94       0.2559      1.00000
     95       0.2966      1.00000
     96       0.3891      1.00000
     97       0.4555      1.00000
     98       0.5304      1.00000
     99       0.6167      1.00000
    100       0.6579      1.00000
    101       0.6771      1.00000
    102       0.7550      1.00000
    103       0.7794      1.00000
    104       0.8233      1.00000
    105       0.9095      1.00000
    106       1.0647      1.00000
    107       1.1199      1.00000
    108       1.2457      1.00000
    109       1.4580      1.00000
    110       1.4924      1.00000
    111       1.5804      1.00000
    112       1.7797      1.00000
    113       2.1088      1.00000
    114       2.3345      1.00000
    115       2.5381      1.00000
    116       2.5607      1.00000
    117       2.6319      1.00000
    118       2.6669      1.00000
    119       2.6903      1.00000
    120       2.7011      1.00000
    121       2.7162      1.00000
    122       2.7518      1.00000
    123       2.7674      1.00000
    124       2.7945      1.00000
    125       2.8330      1.00000
    126       2.8441      1.00000
    127       2.8719      1.00000
    128       2.9035      1.00000
    129       2.9130      1.00000
    130       2.9503      1.00000
    131       2.9590      1.00000
    132       2.9622      1.00000
    133       2.9853      1.00000
    134       3.0078      1.00000
    135       3.0176      1.00000
    136       3.0273      1.00000
    137       3.0358      1.00000
    138       3.0488      1.00000
    139       3.0541      1.00000
    140       3.0668      1.00000
    141       3.0993      1.00000
    142       3.1137      1.00000
    143       3.1283      1.00000
    144       3.1465      1.00000
    145       3.1811      1.00000
    146       3.2059      1.00000
    147       3.2334      1.00000
    148       3.2539      1.00000
    149       3.2677      1.00000
    150       3.2905      1.00000
    151       3.3124      1.00000
    152       3.3242      1.00000
    153       3.3457      1.00000
    154       3.3667      1.00000
    155       3.3871      1.00000
    156       3.4364      1.00000
    157       3.4659      1.00000
    158       3.4797      1.00000
    159       3.4978      1.00000
    160       3.5194      1.00000
    161       3.9609      0.34430
    162       4.4319      0.00000
    163       4.5201      0.00000
    164       4.5653      0.00000
    165       4.6354      0.00000
    166       4.6545      0.00000
    167       4.7891      0.00000
    168       4.8594      0.00000
    169       4.9043      0.00000
    170       4.9869      0.00000
    171       5.0222      0.00000
    172       5.0597      0.00000
    173       5.0643      0.00000
    174       5.1730      0.00000
    175       5.2098      0.00000
    176       5.2694      0.00000
    177       5.3067      0.00000
    178       5.3698      0.00000
    179       5.5468      0.00000
    180       5.6106      0.00000
    181       5.7288      0.00000
    182       5.8261      0.00000
    183       5.9772      0.00000
    184       6.0463      0.00000
    185       6.1078      0.00000
    186       6.1413      0.00000
    187       6.1948      0.00000
    188       6.2654      0.00000
    189       6.2874      0.00000
    190       6.2944      0.00000
    191       6.3379      0.00000
    192       6.4032      0.00000
    193       6.4331      0.00000
    194       6.4484      0.00000
    195       6.4710      0.00000
    196       6.5154      0.00000
    197       6.5389      0.00000
    198       6.5866      0.00000
    199       6.6089      0.00000
    200       6.6313      0.00000
    201       6.6621      0.00000
    202       6.6822      0.00000
    203       6.6964      0.00000
    204       6.7158      0.00000
    205       6.7537      0.00000
    206       6.8064      0.00000
    207       6.9238      0.00000
    208       7.0415      0.00000
    209       8.2606      0.00000
    210       8.3820      0.00000
    211       9.1608      0.00000
    212       9.3671      0.00000
    213       9.4465      0.00000
    214       9.6976      0.00000
    215      10.0084      0.00000
    216      10.1646      0.00000
    217      10.2782      0.00000
    218      10.2901      0.00000
    219      10.3292      0.00000
    220      10.3441      0.00000
    221      10.4288      0.00000
    222      10.4539      0.00000
    223      10.4986      0.00000
    224      10.5628      0.00000
    225      10.6955      0.00000
    226      10.7768      0.00000
    227      10.9163      0.00000
    228      10.9497      0.00000
    229      10.9599      0.00000
    230      11.0005      0.00000
    231      11.0686      0.00000
    232      11.1025      0.00000
    233      11.2182      0.00000
    234      11.2696      0.00000
    235      11.3415      0.00000
    236      11.4207      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.6941      1.00000
      2     -12.5207      1.00000
      3     -12.2779      1.00000
      4     -12.0956      1.00000
      5     -12.0056      1.00000
      6     -11.9459      1.00000
      7     -11.7456      1.00000
      8     -11.7091      1.00000
      9     -11.5424      1.00000
     10     -11.4105      1.00000
     11     -11.3574      1.00000
     12     -11.2078      1.00000
     13     -11.1743      1.00000
     14     -11.1051      1.00000
     15     -11.0316      1.00000
     16     -10.9888      1.00000
     17      -8.7088      1.00000
     18      -8.6968      1.00000
     19      -8.6878      1.00000
     20      -8.6708      1.00000
     21      -8.6572      1.00000
     22      -8.6223      1.00000
     23      -8.5842      1.00000
     24      -8.5536      1.00000
     25      -8.5338      1.00000
     26      -8.4855      1.00000
     27      -8.3817      1.00000
     28      -8.2327      1.00000
     29      -8.1816      1.00000
     30      -8.1516      1.00000
     31      -7.9532      1.00000
     32      -7.9286      1.00000
     33      -3.7265      1.00000
     34      -3.7226      1.00000
     35      -3.5511      1.00000
     36      -3.5417      1.00000
     37      -3.4335      1.00000
     38      -3.4033      1.00000
     39      -3.3362      1.00000
     40      -3.2878      1.00000
     41      -3.2853      1.00000
     42      -3.2698      1.00000
     43      -3.1786      1.00000
     44      -3.1209      1.00000
     45      -3.0245      1.00000
     46      -2.9461      1.00000
     47      -2.8991      1.00000
     48      -2.8467      1.00000
     49      -2.6368      1.00000
     50      -2.5156      1.00000
     51      -2.4445      1.00000
     52      -2.4205      1.00000
     53      -2.3288      1.00000
     54      -2.2053      1.00000
     55      -1.8930      1.00000
     56      -1.7407      1.00000
     57      -1.6171      1.00000
     58      -1.5722      1.00000
     59      -1.5042      1.00000
     60      -1.2921      1.00000
     61      -1.2012      1.00000
     62      -1.1641      1.00000
     63      -1.0708      1.00000
     64      -1.0219      1.00000
     65      -0.9937      1.00000
     66      -0.9465      1.00000
     67      -0.7485      1.00000
     68      -0.7048      1.00000
     69      -0.6841      1.00000
     70      -0.6533      1.00000
     71      -0.5180      1.00000
     72      -0.4863      1.00000
     73      -0.4480      1.00000
     74      -0.3219      1.00000
     75      -0.2845      1.00000
     76      -0.2645      1.00000
     77      -0.2424      1.00000
     78      -0.2277      1.00000
     79      -0.1522      1.00000
     80      -0.0968      1.00000
     81      -0.0670      1.00000
     82      -0.0444      1.00000
     83      -0.0029      1.00000
     84       0.0175      1.00000
     85       0.0827      1.00000
     86       0.1412      1.00000
     87       0.1646      1.00000
     88       0.1890      1.00000
     89       0.2499      1.00000
     90       0.2721      1.00000
     91       0.2884      1.00000
     92       0.3291      1.00000
     93       0.3653      1.00000
     94       0.3786      1.00000
     95       0.4667      1.00000
     96       0.5037      1.00000
     97       0.5386      1.00000
     98       0.7386      1.00000
     99       0.7909      1.00000
    100       0.8459      1.00000
    101       0.8626      1.00000
    102       0.9330      1.00000
    103       0.9687      1.00000
    104       1.0079      1.00000
    105       1.1092      1.00000
    106       1.1633      1.00000
    107       1.2612      1.00000
    108       1.3749      1.00000
    109       1.4440      1.00000
    110       1.6001      1.00000
    111       1.6602      1.00000
    112       1.7831      1.00000
    113       2.0378      1.00000
    114       2.3501      1.00000
    115       2.5359      1.00000
    116       2.5608      1.00000
    117       2.5704      1.00000
    118       2.5979      1.00000
    119       2.6112      1.00000
    120       2.6353      1.00000
    121       2.6501      1.00000
    122       2.6713      1.00000
    123       2.7104      1.00000
    124       2.7466      1.00000
    125       2.7884      1.00000
    126       2.8159      1.00000
    127       2.8360      1.00000
    128       2.8692      1.00000
    129       2.8941      1.00000
    130       2.9338      1.00000
    131       2.9648      1.00000
    132       2.9796      1.00000
    133       2.9956      1.00000
    134       3.0116      1.00000
    135       3.0269      1.00000
    136       3.0385      1.00000
    137       3.0688      1.00000
    138       3.0831      1.00000
    139       3.0955      1.00000
    140       3.1123      1.00000
    141       3.1374      1.00000
    142       3.1425      1.00000
    143       3.1728      1.00000
    144       3.1943      1.00000
    145       3.2098      1.00000
    146       3.2167      1.00000
    147       3.2320      1.00000
    148       3.2945      1.00000
    149       3.3497      1.00000
    150       3.3743      1.00000
    151       3.3898      1.00000
    152       3.4130      1.00000
    153       3.4251      1.00000
    154       3.4346      1.00000
    155       3.4399      1.00000
    156       3.4534      1.00000
    157       3.4596      1.00000
    158       3.5062      1.00000
    159       3.5153      1.00000
    160       3.5612      1.00000
    161       3.8695      0.98555
    162       4.2911      0.00000
    163       4.5880      0.00000
    164       4.7403      0.00000
    165       4.7799      0.00000
    166       4.8441      0.00000
    167       4.9301      0.00000
    168       4.9571      0.00000
    169       4.9781      0.00000
    170       5.0473      0.00000
    171       5.1206      0.00000
    172       5.1556      0.00000
    173       5.1958      0.00000
    174       5.2294      0.00000
    175       5.2547      0.00000
    176       5.2718      0.00000
    177       5.2900      0.00000
    178       5.3243      0.00000
    179       5.4393      0.00000
    180       5.4656      0.00000
    181       5.4997      0.00000
    182       5.5251      0.00000
    183       5.5437      0.00000
    184       5.6437      0.00000
    185       5.6948      0.00000
    186       5.7621      0.00000
    187       5.8715      0.00000
    188       5.8969      0.00000
    189       5.9353      0.00000
    190       5.9697      0.00000
    191       6.0676      0.00000
    192       6.1112      0.00000
    193       6.1488      0.00000
    194       6.1956      0.00000
    195       6.3188      0.00000
    196       6.3930      0.00000
    197       6.4326      0.00000
    198       6.4552      0.00000
    199       6.4946      0.00000
    200       6.5401      0.00000
    201       6.6099      0.00000
    202       6.6443      0.00000
    203       6.7018      0.00000
    204       6.7815      0.00000
    205       6.8604      0.00000
    206       6.8701      0.00000
    207       7.0121      0.00000
    208       7.0791      0.00000
    209       8.5730      0.00000
    210       8.6953      0.00000
    211       9.3401      0.00000
    212       9.4421      0.00000
    213       9.6922      0.00000
    214       9.8428      0.00000
    215       9.9593      0.00000
    216       9.9664      0.00000
    217      10.0066      0.00000
    218      10.0909      0.00000
    219      10.2536      0.00000
    220      10.2692      0.00000
    221      10.3219      0.00000
    222      10.3342      0.00000
    223      10.3393      0.00000
    224      10.4162      0.00000
    225      10.4662      0.00000
    226      10.5113      0.00000
    227      10.5562      0.00000
    228      10.5803      0.00000
    229      10.5976      0.00000
    230      10.6364      0.00000
    231      10.7521      0.00000
    232      10.7811      0.00000
    233      10.8533      0.00000
    234      10.8982      0.00000
    235      10.9481      0.00000
    236      11.0883      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -13.1053      1.00000
      2     -12.9210      1.00000
      3     -12.6582      1.00000
      4     -12.3528      1.00000
      5     -12.0048      1.00000
      6     -11.6321      1.00000
      7     -11.4900      1.00000
      8     -11.3919      1.00000
      9     -11.3235      1.00000
     10     -11.2757      1.00000
     11     -11.2018      1.00000
     12     -11.1956      1.00000
     13     -11.1740      1.00000
     14     -11.1513      1.00000
     15     -10.8893      1.00000
     16     -10.8400      1.00000
     17      -8.8008      1.00000
     18      -8.7823      1.00000
     19      -8.7192      1.00000
     20      -8.7110      1.00000
     21      -8.6995      1.00000
     22      -8.6724      1.00000
     23      -8.6181      1.00000
     24      -8.6100      1.00000
     25      -8.5738      1.00000
     26      -8.3817      1.00000
     27      -8.2900      1.00000
     28      -8.2619      1.00000
     29      -8.1237      1.00000
     30      -7.8803      1.00000
     31      -7.7137      1.00000
     32      -7.6387      1.00000
     33      -3.5144      1.00000
     34      -3.4999      1.00000
     35      -3.4213      1.00000
     36      -3.4173      1.00000
     37      -3.2981      1.00000
     38      -3.2754      1.00000
     39      -3.2127      1.00000
     40      -3.2071      1.00000
     41      -3.1486      1.00000
     42      -3.1290      1.00000
     43      -2.9297      1.00000
     44      -2.9071      1.00000
     45      -2.8754      1.00000
     46      -2.6605      1.00000
     47      -2.6355      1.00000
     48      -2.5661      1.00000
     49      -2.5272      1.00000
     50      -2.3642      1.00000
     51      -2.2928      1.00000
     52      -2.2796      1.00000
     53      -2.1123      1.00000
     54      -2.0986      1.00000
     55      -2.0367      1.00000
     56      -1.9761      1.00000
     57      -1.8126      1.00000
     58      -1.7348      1.00000
     59      -1.6262      1.00000
     60      -1.6136      1.00000
     61      -1.4572      1.00000
     62      -1.4256      1.00000
     63      -1.2004      1.00000
     64      -1.0901      1.00000
     65      -1.0806      1.00000
     66      -1.0449      1.00000
     67      -0.9793      1.00000
     68      -0.8641      1.00000
     69      -0.8483      1.00000
     70      -0.7340      1.00000
     71      -0.6989      1.00000
     72      -0.6691      1.00000
     73      -0.6544      1.00000
     74      -0.5804      1.00000
     75      -0.5443      1.00000
     76      -0.5014      1.00000
     77      -0.4572      1.00000
     78      -0.4106      1.00000
     79      -0.3969      1.00000
     80      -0.3457      1.00000
     81      -0.3376      1.00000
     82      -0.3182      1.00000
     83      -0.1635      1.00000
     84      -0.0817      1.00000
     85      -0.0602      1.00000
     86      -0.0491      1.00000
     87       0.0089      1.00000
     88       0.0557      1.00000
     89       0.0863      1.00000
     90       0.1288      1.00000
     91       0.2035      1.00000
     92       0.2244      1.00000
     93       0.2462      1.00000
     94       0.3148      1.00000
     95       0.3333      1.00000
     96       0.3725      1.00000
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     99       0.6236      1.00000
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    129       2.9053      1.00000
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    131       2.9571      1.00000
    132       2.9818      1.00000
    133       2.9881      1.00000
    134       3.0005      1.00000
    135       3.0201      1.00000
    136       3.0280      1.00000
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    138       3.0531      1.00000
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    140       3.0875      1.00000
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    161       3.9283      0.69897
    162       4.4030      0.00000
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    165       4.5648      0.00000
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    168       4.8815      0.00000
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    172       5.0446      0.00000
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    233      11.0834      0.00000
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    236      11.4030      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -12.7835      1.00000
      3     -12.5273      1.00000
      4     -12.2329      1.00000
      5     -11.9028      1.00000
      6     -11.5566      1.00000
      7     -11.4381      1.00000
      8     -11.4322      1.00000
      9     -11.3699      1.00000
     10     -11.3642      1.00000
     11     -11.2867      1.00000
     12     -11.2728      1.00000
     13     -11.2590      1.00000
     14     -11.1724      1.00000
     15     -10.9904      1.00000
     16     -10.9481      1.00000
     17      -8.8242      1.00000
     18      -8.8080      1.00000
     19      -8.7928      1.00000
     20      -8.7762      1.00000
     21      -8.7650      1.00000
     22      -8.7357      1.00000
     23      -8.6394      1.00000
     24      -8.5885      1.00000
     25      -8.5140      1.00000
     26      -8.4467      1.00000
     27      -8.3185      1.00000
     28      -8.2651      1.00000
     29      -8.2110      1.00000
     30      -8.0227      1.00000
     31      -7.8535      1.00000
     32      -7.8086      1.00000
     33      -3.6606      1.00000
     34      -3.6567      1.00000
     35      -3.5342      1.00000
     36      -3.5192      1.00000
     37      -3.4197      1.00000
     38      -3.4094      1.00000
     39      -3.2972      1.00000
     40      -3.2449      1.00000
     41      -3.0620      1.00000
     42      -3.0491      1.00000
     43      -2.8929      1.00000
     44      -2.7362      1.00000
     45      -2.6665      1.00000
     46      -2.6144      1.00000
     47      -2.4932      1.00000
     48      -2.4134      1.00000
     49      -2.3594      1.00000
     50      -2.3341      1.00000
     51      -2.2354      1.00000
     52      -2.1857      1.00000
     53      -2.1599      1.00000
     54      -2.0780      1.00000
     55      -2.0355      1.00000
     56      -2.0206      1.00000
     57      -1.9287      1.00000
     58      -1.8133      1.00000
     59      -1.7105      1.00000
     60      -1.5650      1.00000
     61      -1.4787      1.00000
     62      -1.4665      1.00000
     63      -1.3431      1.00000
     64      -1.2548      1.00000
     65      -1.2213      1.00000
     66      -1.1195      1.00000
     67      -1.0159      1.00000
     68      -0.8457      1.00000
     69      -0.7731      1.00000
     70      -0.7261      1.00000
     71      -0.6953      1.00000
     72      -0.6229      1.00000
     73      -0.5926      1.00000
     74      -0.5621      1.00000
     75      -0.4897      1.00000
     76      -0.4476      1.00000
     77      -0.3277      1.00000
     78      -0.2970      1.00000
     79      -0.2346      1.00000
     80      -0.2082      1.00000
     81      -0.1728      1.00000
     82      -0.0769      1.00000
     83      -0.0411      1.00000
     84      -0.0285      1.00000
     85       0.0195      1.00000
     86       0.0803      1.00000
     87       0.1095      1.00000
     88       0.1669      1.00000
     89       0.2162      1.00000
     90       0.2589      1.00000
     91       0.3161      1.00000
     92       0.3480      1.00000
     93       0.3809      1.00000
     94       0.4098      1.00000
     95       0.4543      1.00000
     96       0.5171      1.00000
     97       0.5991      1.00000
     98       0.6463      1.00000
     99       0.6912      1.00000
    100       0.6995      1.00000
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    105       1.1123      1.00000
    106       1.2350      1.00000
    107       1.2999      1.00000
    108       1.3397      1.00000
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    110       1.5527      1.00000
    111       1.6307      1.00000
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    125       2.8267      1.00000
    126       2.8367      1.00000
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    128       2.8683      1.00000
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    133       2.9385      1.00000
    134       2.9466      1.00000
    135       2.9724      1.00000
    136       2.9902      1.00000
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    138       3.0286      1.00000
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    169       5.0041      0.00000
    170       5.0252      0.00000
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    188       6.0380      0.00000
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    190       6.1600      0.00000
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    192       6.2407      0.00000
    193       6.2863      0.00000
    194       6.3413      0.00000
    195       6.3576      0.00000
    196       6.4259      0.00000
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    198       6.4863      0.00000
    199       6.5897      0.00000
    200       6.6851      0.00000
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    202       6.7200      0.00000
    203       6.7329      0.00000
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    209       8.3406      0.00000
    210       8.4597      0.00000
    211       9.0407      0.00000
    212       9.2336      0.00000
    213       9.3517      0.00000
    214       9.5876      0.00000
    215      10.0290      0.00000
    216      10.1225      0.00000
    217      10.1849      0.00000
    218      10.2486      0.00000
    219      10.3067      0.00000
    220      10.3261      0.00000
    221      10.3501      0.00000
    222      10.4412      0.00000
    223      10.4769      0.00000
    224      10.5139      0.00000
    225      10.5738      0.00000
    226      10.6455      0.00000
    227      10.7243      0.00000
    228      10.7884      0.00000
    229      10.8299      0.00000
    230      10.8846      0.00000
    231      10.9345      0.00000
    232      11.0589      0.00000
    233      11.1346      0.00000
    234      11.2296      0.00000
    235      11.3395      0.00000
    236      11.4376      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5647      1.00000
      2     -12.3969      1.00000
      3     -12.1641      1.00000
      4     -11.9923      1.00000
      5     -11.9091      1.00000
      6     -11.8542      1.00000
      7     -11.6742      1.00000
      8     -11.6421      1.00000
      9     -11.5073      1.00000
     10     -11.3904      1.00000
     11     -11.3834      1.00000
     12     -11.3272      1.00000
     13     -11.1911      1.00000
     14     -11.1399      1.00000
     15     -11.1109      1.00000
     16     -11.0724      1.00000
     17      -8.8560      1.00000
     18      -8.8439      1.00000
     19      -8.8161      1.00000
     20      -8.8052      1.00000
     21      -8.7691      1.00000
     22      -8.7450      1.00000
     23      -8.6806      1.00000
     24      -8.6624      1.00000
     25      -8.5721      1.00000
     26      -8.5419      1.00000
     27      -8.4782      1.00000
     28      -8.3531      1.00000
     29      -8.2656      1.00000
     30      -8.2271      1.00000
     31      -8.0775      1.00000
     32      -8.0575      1.00000
     33      -3.7280      1.00000
     34      -3.7150      1.00000
     35      -3.6529      1.00000
     36      -3.6165      1.00000
     37      -3.5007      1.00000
     38      -3.4808      1.00000
     39      -3.2853      1.00000
     40      -3.2557      1.00000
     41      -3.0606      1.00000
     42      -3.0287      1.00000
     43      -2.9333      1.00000
     44      -2.8645      1.00000
     45      -2.8603      1.00000
     46      -2.7091      1.00000
     47      -2.6493      1.00000
     48      -2.6278      1.00000
     49      -2.5014      1.00000
     50      -2.4571      1.00000
     51      -2.4119      1.00000
     52      -2.2945      1.00000
     53      -2.1678      1.00000
     54      -2.1355      1.00000
     55      -1.9930      1.00000
     56      -1.8037      1.00000
     57      -1.7021      1.00000
     58      -1.5491      1.00000
     59      -1.5141      1.00000
     60      -1.4245      1.00000
     61      -1.3338      1.00000
     62      -1.2029      1.00000
     63      -1.1643      1.00000
     64      -1.1371      1.00000
     65      -1.0154      1.00000
     66      -0.9796      1.00000
     67      -0.8139      1.00000
     68      -0.7289      1.00000
     69      -0.6913      1.00000
     70      -0.6633      1.00000
     71      -0.5722      1.00000
     72      -0.5441      1.00000
     73      -0.5238      1.00000
     74      -0.4729      1.00000
     75      -0.3835      1.00000
     76      -0.3507      1.00000
     77      -0.3160      1.00000
     78      -0.2623      1.00000
     79      -0.1661      1.00000
     80      -0.1284      1.00000
     81       0.0336      1.00000
     82       0.0467      1.00000
     83       0.1140      1.00000
     84       0.1879      1.00000
     85       0.2182      1.00000
     86       0.2601      1.00000
     87       0.3813      1.00000
     88       0.3991      1.00000
     89       0.4017      1.00000
     90       0.4141      1.00000
     91       0.4913      1.00000
     92       0.5242      1.00000
     93       0.5508      1.00000
     94       0.5725      1.00000
     95       0.5971      1.00000
     96       0.6274      1.00000
     97       0.7244      1.00000
     98       0.7937      1.00000
     99       0.8486      1.00000
    100       0.8949      1.00000
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    102       0.9477      1.00000
    103       1.0251      1.00000
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    105       1.1155      1.00000
    106       1.2305      1.00000
    107       1.3383      1.00000
    108       1.4738      1.00000
    109       1.5273      1.00000
    110       1.5741      1.00000
    111       1.6520      1.00000
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    113       2.0324      1.00000
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    128       2.8187      1.00000
    129       2.8424      1.00000
    130       2.8642      1.00000
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    135       2.9532      1.00000
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    215      10.0143      0.00000
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    234      10.9245      0.00000
    235      10.9832      0.00000
    236      11.1294      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5646      1.00000
      2     -12.3964      1.00000
      3     -12.1633      1.00000
      4     -11.9924      1.00000
      5     -11.9081      1.00000
      6     -11.8547      1.00000
      7     -11.6758      1.00000
      8     -11.6412      1.00000
      9     -11.5085      1.00000
     10     -11.3894      1.00000
     11     -11.3839      1.00000
     12     -11.3272      1.00000
     13     -11.1877      1.00000
     14     -11.1400      1.00000
     15     -11.1170      1.00000
     16     -11.0724      1.00000
     17      -8.8707      1.00000
     18      -8.8535      1.00000
     19      -8.8255      1.00000
     20      -8.7940      1.00000
     21      -8.7801      1.00000
     22      -8.7308      1.00000
     23      -8.6695      1.00000
     24      -8.6467      1.00000
     25      -8.5668      1.00000
     26      -8.5418      1.00000
     27      -8.4786      1.00000
     28      -8.3579      1.00000
     29      -8.2525      1.00000
     30      -8.2257      1.00000
     31      -8.0931      1.00000
     32      -8.0583      1.00000
     33      -3.7286      1.00000
     34      -3.7178      1.00000
     35      -3.6533      1.00000
     36      -3.6155      1.00000
     37      -3.5087      1.00000
     38      -3.4802      1.00000
     39      -3.2894      1.00000
     40      -3.2563      1.00000
     41      -3.0627      1.00000
     42      -3.0301      1.00000
     43      -2.9328      1.00000
     44      -2.8783      1.00000
     45      -2.8574      1.00000
     46      -2.7101      1.00000
     47      -2.6514      1.00000
     48      -2.6217      1.00000
     49      -2.4893      1.00000
     50      -2.4595      1.00000
     51      -2.4177      1.00000
     52      -2.2839      1.00000
     53      -2.1632      1.00000
     54      -2.1369      1.00000
     55      -1.9885      1.00000
     56      -1.8110      1.00000
     57      -1.7063      1.00000
     58      -1.5440      1.00000
     59      -1.5193      1.00000
     60      -1.4197      1.00000
     61      -1.3390      1.00000
     62      -1.2075      1.00000
     63      -1.1721      1.00000
     64      -1.1356      1.00000
     65      -1.0201      1.00000
     66      -0.9820      1.00000
     67      -0.8073      1.00000
     68      -0.7247      1.00000
     69      -0.6797      1.00000
     70      -0.6618      1.00000
     71      -0.5640      1.00000
     72      -0.5437      1.00000
     73      -0.5176      1.00000
     74      -0.4651      1.00000
     75      -0.3912      1.00000
     76      -0.3585      1.00000
     77      -0.3220      1.00000
     78      -0.2520      1.00000
     79      -0.1527      1.00000
     80      -0.1283      1.00000
     81       0.0307      1.00000
     82       0.0456      1.00000
     83       0.1134      1.00000
     84       0.1881      1.00000
     85       0.2163      1.00000
     86       0.2605      1.00000
     87       0.3601      1.00000
     88       0.3865      1.00000
     89       0.4046      1.00000
     90       0.4209      1.00000
     91       0.4617      1.00000
     92       0.5227      1.00000
     93       0.5623      1.00000
     94       0.5780      1.00000
     95       0.5848      1.00000
     96       0.6476      1.00000
     97       0.7349      1.00000
     98       0.8118      1.00000
     99       0.8447      1.00000
    100       0.8840      1.00000
    101       0.9006      1.00000
    102       0.9526      1.00000
    103       1.0289      1.00000
    104       1.0381      1.00000
    105       1.1246      1.00000
    106       1.2702      1.00000
    107       1.3197      1.00000
    108       1.4215      1.00000
    109       1.5250      1.00000
    110       1.5705      1.00000
    111       1.6942      1.00000
    112       1.7574      1.00000
    113       2.0541      1.00000
    114       2.3258      1.00000
    115       2.5339      1.00000
    116       2.5759      1.00000
    117       2.5948      1.00000
    118       2.6364      1.00000
    119       2.6578      1.00000
    120       2.6685      1.00000
    121       2.6873      1.00000
    122       2.7144      1.00000
    123       2.7356      1.00000
    124       2.7387      1.00000
    125       2.7490      1.00000
    126       2.7835      1.00000
    127       2.8000      1.00000
    128       2.8150      1.00000
    129       2.8532      1.00000
    130       2.8698      1.00000
    131       2.8777      1.00000
    132       2.8913      1.00000
    133       2.9206      1.00000
    134       2.9302      1.00000
    135       2.9427      1.00000
    136       2.9755      1.00000
    137       2.9834      1.00000
    138       3.0113      1.00000
    139       3.0163      1.00000
    140       3.0357      1.00000
    141       3.0572      1.00000
    142       3.1066      1.00000
    143       3.1252      1.00000
    144       3.1378      1.00000
    145       3.1857      1.00000
    146       3.2147      1.00000
    147       3.2413      1.00000
    148       3.2651      1.00000
    149       3.2959      1.00000
    150       3.3328      1.00000
    151       3.3408      1.00000
    152       3.3502      1.00000
    153       3.3676      1.00000
    154       3.3794      1.00000
    155       3.3908      1.00000
    156       3.4100      1.00000
    157       3.4274      1.00000
    158       3.4453      1.00000
    159       3.4726      1.00000
    160       3.5569      1.00000
    161       3.8016      0.99998
    162       4.2407      0.00000
    163       4.5635      0.00000
    164       4.6847      0.00000
    165       4.7477      0.00000
    166       4.8142      0.00000
    167       4.9250      0.00000
    168       5.0243      0.00000
    169       5.1454      0.00000
    170       5.1666      0.00000
    171       5.1874      0.00000
    172       5.2242      0.00000
    173       5.2362      0.00000
    174       5.2847      0.00000
    175       5.3230      0.00000
    176       5.3417      0.00000
    177       5.3785      0.00000
    178       5.4363      0.00000
    179       5.4930      0.00000
    180       5.5077      0.00000
    181       5.5258      0.00000
    182       5.5619      0.00000
    183       5.6021      0.00000
    184       5.6737      0.00000
    185       5.7495      0.00000
    186       5.7833      0.00000
    187       5.8200      0.00000
    188       5.8736      0.00000
    189       5.9212      0.00000
    190       5.9714      0.00000
    191       6.1017      0.00000
    192       6.1210      0.00000
    193       6.2033      0.00000
    194       6.2172      0.00000
    195       6.2601      0.00000
    196       6.2975      0.00000
    197       6.3353      0.00000
    198       6.3805      0.00000
    199       6.4171      0.00000
    200       6.4511      0.00000
    201       6.4807      0.00000
    202       6.5184      0.00000
    203       6.5579      0.00000
    204       6.5906      0.00000
    205       6.6401      0.00000
    206       6.6706      0.00000
    207       6.7625      0.00000
    208       6.7759      0.00000
    209       8.5702      0.00000
    210       8.7331      0.00000
    211       9.1317      0.00000
    212       9.2575      0.00000
    213       9.6222      0.00000
    214       9.7831      0.00000
    215      10.0158      0.00000
    216      10.0206      0.00000
    217      10.0878      0.00000
    218      10.1352      0.00000
    219      10.1896      0.00000
    220      10.2080      0.00000
    221      10.2620      0.00000
    222      10.2817      0.00000
    223      10.3190      0.00000
    224      10.3884      0.00000
    225      10.4774      0.00000
    226      10.5068      0.00000
    227      10.5849      0.00000
    228      10.6457      0.00000
    229      10.6792      0.00000
    230      10.7403      0.00000
    231      10.7749      0.00000
    232      10.8497      0.00000
    233      10.9106      0.00000
    234      10.9318      0.00000
    235      10.9879      0.00000
    236      11.1664      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9641      1.00000
      2     -12.7832      1.00000
      3     -12.5269      1.00000
      4     -12.2324      1.00000
      5     -11.9023      1.00000
      6     -11.5556      1.00000
      7     -11.4381      1.00000
      8     -11.4324      1.00000
      9     -11.3699      1.00000
     10     -11.3648      1.00000
     11     -11.2928      1.00000
     12     -11.2673      1.00000
     13     -11.2588      1.00000
     14     -11.1717      1.00000
     15     -10.9964      1.00000
     16     -10.9481      1.00000
     17      -8.8298      1.00000
     18      -8.8219      1.00000
     19      -8.7913      1.00000
     20      -8.7839      1.00000
     21      -8.7736      1.00000
     22      -8.7337      1.00000
     23      -8.6246      1.00000
     24      -8.5625      1.00000
     25      -8.5091      1.00000
     26      -8.4498      1.00000
     27      -8.3140      1.00000
     28      -8.2577      1.00000
     29      -8.2082      1.00000
     30      -8.0257      1.00000
     31      -7.8621      1.00000
     32      -7.8121      1.00000
     33      -3.6608      1.00000
     34      -3.6590      1.00000
     35      -3.5367      1.00000
     36      -3.5176      1.00000
     37      -3.4223      1.00000
     38      -3.4139      1.00000
     39      -3.2962      1.00000
     40      -3.2578      1.00000
     41      -3.0750      1.00000
     42      -3.0513      1.00000
     43      -2.8971      1.00000
     44      -2.7376      1.00000
     45      -2.6615      1.00000
     46      -2.6243      1.00000
     47      -2.4881      1.00000
     48      -2.4116      1.00000
     49      -2.3699      1.00000
     50      -2.3280      1.00000
     51      -2.2370      1.00000
     52      -2.1890      1.00000
     53      -2.1600      1.00000
     54      -2.0818      1.00000
     55      -2.0348      1.00000
     56      -2.0126      1.00000
     57      -1.9205      1.00000
     58      -1.8060      1.00000
     59      -1.7094      1.00000
     60      -1.5641      1.00000
     61      -1.4823      1.00000
     62      -1.4599      1.00000
     63      -1.3367      1.00000
     64      -1.2459      1.00000
     65      -1.2202      1.00000
     66      -1.1203      1.00000
     67      -1.0194      1.00000
     68      -0.8457      1.00000
     69      -0.7629      1.00000
     70      -0.7256      1.00000
     71      -0.6903      1.00000
     72      -0.6318      1.00000
     73      -0.5957      1.00000
     74      -0.5434      1.00000
     75      -0.4781      1.00000
     76      -0.4478      1.00000
     77      -0.3407      1.00000
     78      -0.2941      1.00000
     79      -0.2355      1.00000
     80      -0.2024      1.00000
     81      -0.1723      1.00000
     82      -0.0876      1.00000
     83      -0.0519      1.00000
     84      -0.0088      1.00000
     85       0.0193      1.00000
     86       0.0561      1.00000
     87       0.1143      1.00000
     88       0.1677      1.00000
     89       0.2166      1.00000
     90       0.2638      1.00000
     91       0.2976      1.00000
     92       0.3551      1.00000
     93       0.3870      1.00000
     94       0.4140      1.00000
     95       0.4495      1.00000
     96       0.5196      1.00000
     97       0.5773      1.00000
     98       0.6499      1.00000
     99       0.6893      1.00000
    100       0.7049      1.00000
    101       0.7984      1.00000
    102       0.8678      1.00000
    103       0.9308      1.00000
    104       1.0049      1.00000
    105       1.1300      1.00000
    106       1.2615      1.00000
    107       1.3218      1.00000
    108       1.3343      1.00000
    109       1.4089      1.00000
    110       1.5648      1.00000
    111       1.6120      1.00000
    112       1.7351      1.00000
    113       2.1248      1.00000
    114       2.3012      1.00000
    115       2.5390      1.00000
    116       2.6321      1.00000
    117       2.6419      1.00000
    118       2.6731      1.00000
    119       2.6851      1.00000
    120       2.7195      1.00000
    121       2.7457      1.00000
    122       2.7639      1.00000
    123       2.7727      1.00000
    124       2.7934      1.00000
    125       2.8160      1.00000
    126       2.8384      1.00000
    127       2.8594      1.00000
    128       2.8646      1.00000
    129       2.8764      1.00000
    130       2.8838      1.00000
    131       2.8945      1.00000
    132       2.9126      1.00000
    133       2.9367      1.00000
    134       2.9498      1.00000
    135       2.9702      1.00000
    136       2.9823      1.00000
    137       3.0045      1.00000
    138       3.0272      1.00000
    139       3.0405      1.00000
    140       3.0813      1.00000
    141       3.0985      1.00000
    142       3.1218      1.00000
    143       3.1502      1.00000
    144       3.1776      1.00000
    145       3.1973      1.00000
    146       3.2144      1.00000
    147       3.2175      1.00000
    148       3.2422      1.00000
    149       3.2580      1.00000
    150       3.2733      1.00000
    151       3.2969      1.00000
    152       3.3080      1.00000
    153       3.3220      1.00000
    154       3.3396      1.00000
    155       3.3640      1.00000
    156       3.4294      1.00000
    157       3.4650      1.00000
    158       3.4751      1.00000
    159       3.4895      1.00000
    160       3.5279      1.00000
    161       3.8091      0.99995
    162       4.3302      0.00000
    163       4.5391      0.00000
    164       4.5607      0.00000
    165       4.6440      0.00000
    166       4.7466      0.00000
    167       4.8618      0.00000
    168       4.8993      0.00000
    169       4.9958      0.00000
    170       5.0253      0.00000
    171       5.0551      0.00000
    172       5.1121      0.00000
    173       5.1659      0.00000
    174       5.1909      0.00000
    175       5.2688      0.00000
    176       5.3054      0.00000
    177       5.3890      0.00000
    178       5.4880      0.00000
    179       5.5090      0.00000
    180       5.6285      0.00000
    181       5.6584      0.00000
    182       5.7405      0.00000
    183       5.7876      0.00000
    184       5.8590      0.00000
    185       5.8900      0.00000
    186       5.9200      0.00000
    187       5.9848      0.00000
    188       6.0216      0.00000
    189       6.0814      0.00000
    190       6.1413      0.00000
    191       6.1783      0.00000
    192       6.2435      0.00000
    193       6.2902      0.00000
    194       6.3509      0.00000
    195       6.3594      0.00000
    196       6.4219      0.00000
    197       6.4610      0.00000
    198       6.4825      0.00000
    199       6.6086      0.00000
    200       6.6502      0.00000
    201       6.6982      0.00000
    202       6.7104      0.00000
    203       6.7258      0.00000
    204       6.7478      0.00000
    205       6.8018      0.00000
    206       6.8159      0.00000
    207       6.8292      0.00000
    208       6.9238      0.00000
    209       8.3519      0.00000
    210       8.4625      0.00000
    211       9.0279      0.00000
    212       9.2327      0.00000
    213       9.3477      0.00000
    214       9.5872      0.00000
    215      10.0361      0.00000
    216      10.1263      0.00000
    217      10.1852      0.00000
    218      10.2446      0.00000
    219      10.3014      0.00000
    220      10.3258      0.00000
    221      10.3499      0.00000
    222      10.4511      0.00000
    223      10.4601      0.00000
    224      10.5109      0.00000
    225      10.5717      0.00000
    226      10.6617      0.00000
    227      10.7262      0.00000
    228      10.7871      0.00000
    229      10.8330      0.00000
    230      10.8725      0.00000
    231      10.9588      0.00000
    232      11.0798      0.00000
    233      11.1318      0.00000
    234      11.2166      0.00000
    235      11.3127      0.00000
    236      11.4171      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.6941      1.00000
      2     -12.5203      1.00000
      3     -12.2768      1.00000
      4     -12.0955      1.00000
      5     -12.0036      1.00000
      6     -11.9463      1.00000
      7     -11.7473      1.00000
      8     -11.7047      1.00000
      9     -11.5429      1.00000
     10     -11.4030      1.00000
     11     -11.3556      1.00000
     12     -11.2061      1.00000
     13     -11.1627      1.00000
     14     -11.0952      1.00000
     15     -11.0277      1.00000
     16     -10.9818      1.00000
     17      -8.7512      1.00000
     18      -8.7295      1.00000
     19      -8.6928      1.00000
     20      -8.6781      1.00000
     21      -8.6489      1.00000
     22      -8.6355      1.00000
     23      -8.5914      1.00000
     24      -8.5117      1.00000
     25      -8.4983      1.00000
     26      -8.4815      1.00000
     27      -8.3301      1.00000
     28      -8.2123      1.00000
     29      -8.1825      1.00000
     30      -8.1738      1.00000
     31      -8.0418      1.00000
     32      -8.0199      1.00000
     33      -3.7568      1.00000
     34      -3.7450      1.00000
     35      -3.7289      1.00000
     36      -3.7190      1.00000
     37      -3.5566      1.00000
     38      -3.5168      1.00000
     39      -3.4902      1.00000
     40      -3.4736      1.00000
     41      -3.2252      1.00000
     42      -3.2125      1.00000
     43      -3.1996      1.00000
     44      -2.9643      1.00000
     45      -2.9286      1.00000
     46      -2.9021      1.00000
     47      -2.7532      1.00000
     48      -2.6493      1.00000
     49      -2.4019      1.00000
     50      -2.3225      1.00000
     51      -2.2955      1.00000
     52      -2.1898      1.00000
     53      -2.0953      1.00000
     54      -1.9446      1.00000
     55      -1.8071      1.00000
     56      -1.7018      1.00000
     57      -1.6655      1.00000
     58      -1.6485      1.00000
     59      -1.4934      1.00000
     60      -1.4394      1.00000
     61      -1.3771      1.00000
     62      -1.3149      1.00000
     63      -1.2532      1.00000
     64      -1.1356      1.00000
     65      -1.0025      1.00000
     66      -0.9867      1.00000
     67      -0.8836      1.00000
     68      -0.7290      1.00000
     69      -0.7075      1.00000
     70      -0.6640      1.00000
     71      -0.4999      1.00000
     72      -0.4858      1.00000
     73      -0.4731      1.00000
     74      -0.3832      1.00000
     75      -0.2804      1.00000
     76      -0.2377      1.00000
     77      -0.2222      1.00000
     78      -0.1901      1.00000
     79      -0.1000      1.00000
     80      -0.0071      1.00000
     81       0.0062      1.00000
     82       0.0307      1.00000
     83       0.0766      1.00000
     84       0.1120      1.00000
     85       0.1274      1.00000
     86       0.1557      1.00000
     87       0.1729      1.00000
     88       0.2086      1.00000
     89       0.2196      1.00000
     90       0.2618      1.00000
     91       0.2756      1.00000
     92       0.3373      1.00000
     93       0.3490      1.00000
     94       0.3521      1.00000
     95       0.4168      1.00000
     96       0.5194      1.00000
     97       0.5256      1.00000
     98       0.5541      1.00000
     99       0.6221      1.00000
    100       0.6897      1.00000
    101       0.9443      1.00000
    102       0.9627      1.00000
    103       0.9789      1.00000
    104       1.0130      1.00000
    105       1.1321      1.00000
    106       1.2093      1.00000
    107       1.2420      1.00000
    108       1.4025      1.00000
    109       1.4204      1.00000
    110       1.5137      1.00000
    111       1.6725      1.00000
    112       1.7980      1.00000
    113       2.0567      1.00000
    114       2.4507      1.00000
    115       2.5602      1.00000
    116       2.5950      1.00000
    117       2.6284      1.00000
    118       2.6402      1.00000
    119       2.6693      1.00000
    120       2.6903      1.00000
    121       2.7064      1.00000
    122       2.7323      1.00000
    123       2.7479      1.00000
    124       2.7799      1.00000
    125       2.8116      1.00000
    126       2.8400      1.00000
    127       2.8600      1.00000
    128       2.8684      1.00000
    129       2.8907      1.00000
    130       2.9283      1.00000
    131       2.9569      1.00000
    132       2.9898      1.00000
    133       3.0047      1.00000
    134       3.0094      1.00000
    135       3.0164      1.00000
    136       3.0367      1.00000
    137       3.0610      1.00000
    138       3.0690      1.00000
    139       3.0789      1.00000
    140       3.1136      1.00000
    141       3.1379      1.00000
    142       3.1524      1.00000
    143       3.1677      1.00000
    144       3.1985      1.00000
    145       3.2163      1.00000
    146       3.2451      1.00000
    147       3.2814      1.00000
    148       3.3099      1.00000
    149       3.3143      1.00000
    150       3.3337      1.00000
    151       3.3552      1.00000
    152       3.3759      1.00000
    153       3.4031      1.00000
    154       3.4111      1.00000
    155       3.4278      1.00000
    156       3.4445      1.00000
    157       3.4680      1.00000
    158       3.5028      1.00000
    159       3.5108      1.00000
    160       3.5360      1.00000
    161       3.8277      0.99962
    162       4.3236      0.00000
    163       4.3249      0.00000
    164       4.3529      0.00000
    165       4.7653      0.00000
    166       4.7976      0.00000
    167       4.9512      0.00000
    168       5.0530      0.00000
    169       5.1164      0.00000
    170       5.1424      0.00000
    171       5.1520      0.00000
    172       5.1732      0.00000
    173       5.2147      0.00000
    174       5.2374      0.00000
    175       5.2736      0.00000
    176       5.3145      0.00000
    177       5.3269      0.00000
    178       5.3803      0.00000
    179       5.3957      0.00000
    180       5.4203      0.00000
    181       5.4737      0.00000
    182       5.5346      0.00000
    183       5.6083      0.00000
    184       5.6310      0.00000
    185       5.6625      0.00000
    186       5.7450      0.00000
    187       5.8612      0.00000
    188       5.9092      0.00000
    189       5.9527      0.00000
    190       6.0952      0.00000
    191       6.1559      0.00000
    192       6.1740      0.00000
    193       6.3026      0.00000
    194       6.3344      0.00000
    195       6.3454      0.00000
    196       6.3910      0.00000
    197       6.4215      0.00000
    198       6.4662      0.00000
    199       6.4960      0.00000
    200       6.5005      0.00000
    201       6.5506      0.00000
    202       6.5972      0.00000
    203       6.6352      0.00000
    204       6.6549      0.00000
    205       6.7412      0.00000
    206       6.7687      0.00000
    207       6.8189      0.00000
    208       6.8749      0.00000
    209       8.4171      0.00000
    210       8.5915      0.00000
    211       8.7765      0.00000
    212       8.8829      0.00000
    213       9.4225      0.00000
    214       9.6190      0.00000
    215       9.9259      0.00000
    216      10.0384      0.00000
    217      10.0417      0.00000
    218      10.0999      0.00000
    219      10.1362      0.00000
    220      10.2042      0.00000
    221      10.2186      0.00000
    222      10.2341      0.00000
    223      10.2795      0.00000
    224      10.3636      0.00000
    225      10.3919      0.00000
    226      10.4690      0.00000
    227      10.4945      0.00000
    228      10.6147      0.00000
    229      10.7194      0.00000
    230      10.7609      0.00000
    231      10.7748      0.00000
    232      10.8973      0.00000
    233      10.9564      0.00000
    234      11.0615      0.00000
    235      11.1711      0.00000
    236      11.2433      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5644      1.00000
      2     -12.3964      1.00000
      3     -12.1632      1.00000
      4     -11.9913      1.00000
      5     -11.9078      1.00000
      6     -11.8538      1.00000
      7     -11.6769      1.00000
      8     -11.6382      1.00000
      9     -11.5083      1.00000
     10     -11.3901      1.00000
     11     -11.3802      1.00000
     12     -11.3288      1.00000
     13     -11.1797      1.00000
     14     -11.1310      1.00000
     15     -11.1134      1.00000
     16     -11.0712      1.00000
     17      -8.8586      1.00000
     18      -8.8502      1.00000
     19      -8.8121      1.00000
     20      -8.7835      1.00000
     21      -8.7416      1.00000
     22      -8.7243      1.00000
     23      -8.6821      1.00000
     24      -8.6340      1.00000
     25      -8.5505      1.00000
     26      -8.5448      1.00000
     27      -8.4948      1.00000
     28      -8.3368      1.00000
     29      -8.3019      1.00000
     30      -8.2646      1.00000
     31      -8.1531      1.00000
     32      -8.1353      1.00000
     33      -3.6657      1.00000
     34      -3.6572      1.00000
     35      -3.5849      1.00000
     36      -3.5472      1.00000
     37      -3.4596      1.00000
     38      -3.4305      1.00000
     39      -3.2949      1.00000
     40      -3.2616      1.00000
     41      -3.0797      1.00000
     42      -3.0424      1.00000
     43      -2.9968      1.00000
     44      -2.9526      1.00000
     45      -2.8494      1.00000
     46      -2.8011      1.00000
     47      -2.6939      1.00000
     48      -2.6776      1.00000
     49      -2.6238      1.00000
     50      -2.5021      1.00000
     51      -2.4890      1.00000
     52      -2.3395      1.00000
     53      -2.2300      1.00000
     54      -2.0827      1.00000
     55      -1.8493      1.00000
     56      -1.7784      1.00000
     57      -1.6137      1.00000
     58      -1.4909      1.00000
     59      -1.4367      1.00000
     60      -1.3881      1.00000
     61      -1.2349      1.00000
     62      -1.1879      1.00000
     63      -1.1071      1.00000
     64      -1.0784      1.00000
     65      -1.0174      1.00000
     66      -0.9250      1.00000
     67      -0.8149      1.00000
     68      -0.7742      1.00000
     69      -0.6808      1.00000
     70      -0.6497      1.00000
     71      -0.5808      1.00000
     72      -0.5699      1.00000
     73      -0.5408      1.00000
     74      -0.5124      1.00000
     75      -0.4345      1.00000
     76      -0.4111      1.00000
     77      -0.3342      1.00000
     78      -0.2497      1.00000
     79      -0.1436      1.00000
     80      -0.1297      1.00000
     81      -0.0804      1.00000
     82       0.0076      1.00000
     83       0.1560      1.00000
     84       0.2136      1.00000
     85       0.2520      1.00000
     86       0.2762      1.00000
     87       0.3102      1.00000
     88       0.3432      1.00000
     89       0.4016      1.00000
     90       0.4698      1.00000
     91       0.4989      1.00000
     92       0.5527      1.00000
     93       0.5800      1.00000
     94       0.6191      1.00000
     95       0.6830      1.00000
     96       0.7042      1.00000
     97       0.7951      1.00000
     98       0.8418      1.00000
     99       0.8811      1.00000
    100       0.8999      1.00000
    101       0.9084      1.00000
    102       0.9744      1.00000
    103       1.0127      1.00000
    104       1.0523      1.00000
    105       1.1143      1.00000
    106       1.2360      1.00000
    107       1.3473      1.00000
    108       1.4378      1.00000
    109       1.5466      1.00000
    110       1.5794      1.00000
    111       1.6845      1.00000
    112       1.7616      1.00000
    113       2.0115      1.00000
    114       2.3701      1.00000
    115       2.5275      1.00000
    116       2.5520      1.00000
    117       2.5708      1.00000
    118       2.6017      1.00000
    119       2.6223      1.00000
    120       2.6300      1.00000
    121       2.6803      1.00000
    122       2.6901      1.00000
    123       2.7082      1.00000
    124       2.7261      1.00000
    125       2.7432      1.00000
    126       2.7494      1.00000
    127       2.7819      1.00000
    128       2.8146      1.00000
    129       2.8516      1.00000
    130       2.8711      1.00000
    131       2.8882      1.00000
    132       2.8988      1.00000
    133       2.9141      1.00000
    134       2.9197      1.00000
    135       2.9534      1.00000
    136       2.9804      1.00000
    137       2.9980      1.00000
    138       3.0096      1.00000
    139       3.0395      1.00000
    140       3.0532      1.00000
    141       3.0841      1.00000
    142       3.1097      1.00000
    143       3.1228      1.00000
    144       3.1570      1.00000
    145       3.1750      1.00000
    146       3.1834      1.00000
    147       3.2144      1.00000
    148       3.2595      1.00000
    149       3.2793      1.00000
    150       3.2919      1.00000
    151       3.3343      1.00000
    152       3.3511      1.00000
    153       3.3715      1.00000
    154       3.3798      1.00000
    155       3.4034      1.00000
    156       3.4320      1.00000
    157       3.4441      1.00000
    158       3.4869      1.00000
    159       3.5025      1.00000
    160       3.5299      1.00000
    161       3.8906      0.94375
    162       4.2145      0.00000
    163       4.2360      0.00000
    164       4.4099      0.00000
    165       4.7802      0.00000
    166       4.8277      0.00000
    167       4.9129      0.00000
    168       5.0049      0.00000
    169       5.0616      0.00000
    170       5.1533      0.00000
    171       5.1879      0.00000
    172       5.2113      0.00000
    173       5.2401      0.00000
    174       5.2509      0.00000
    175       5.3025      0.00000
    176       5.3347      0.00000
    177       5.3705      0.00000
    178       5.4176      0.00000
    179       5.4628      0.00000
    180       5.5014      0.00000
    181       5.5452      0.00000
    182       5.5964      0.00000
    183       5.6528      0.00000
    184       5.6956      0.00000
    185       5.7396      0.00000
    186       5.7668      0.00000
    187       5.8278      0.00000
    188       5.8511      0.00000
    189       5.9621      0.00000
    190       5.9925      0.00000
    191       6.0145      0.00000
    192       6.0553      0.00000
    193       6.1792      0.00000
    194       6.2038      0.00000
    195       6.2812      0.00000
    196       6.3044      0.00000
    197       6.3770      0.00000
    198       6.4087      0.00000
    199       6.4393      0.00000
    200       6.4653      0.00000
    201       6.4993      0.00000
    202       6.5577      0.00000
    203       6.6089      0.00000
    204       6.7023      0.00000
    205       6.7315      0.00000
    206       6.7670      0.00000
    207       6.8316      0.00000
    208       6.9886      0.00000
    209       8.4661      0.00000
    210       8.6690      0.00000
    211       8.8250      0.00000
    212       8.9283      0.00000
    213       9.5734      0.00000
    214       9.7902      0.00000
    215       9.9417      0.00000
    216       9.9776      0.00000
    217      10.0312      0.00000
    218      10.1318      0.00000
    219      10.2095      0.00000
    220      10.2533      0.00000
    221      10.2605      0.00000
    222      10.3013      0.00000
    223      10.3530      0.00000
    224      10.4074      0.00000
    225      10.4733      0.00000
    226      10.5102      0.00000
    227      10.5481      0.00000
    228      10.5996      0.00000
    229      10.6254      0.00000
    230      10.6880      0.00000
    231      10.7313      0.00000
    232      10.8551      0.00000
    233      10.8767      0.00000
    234      10.9555      0.00000
    235      11.0114      0.00000
    236      11.0954      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2063      1.00000
      2     -12.0600      1.00000
      3     -11.8662      1.00000
      4     -11.7295      1.00000
      5     -11.7241      1.00000
      6     -11.6788      1.00000
      7     -11.6442      1.00000
      8     -11.6398      1.00000
      9     -11.5571      1.00000
     10     -11.5375      1.00000
     11     -11.5229      1.00000
     12     -11.4466      1.00000
     13     -11.2718      1.00000
     14     -11.2348      1.00000
     15     -11.2255      1.00000
     16     -11.1987      1.00000
     17      -9.0311      1.00000
     18      -9.0092      1.00000
     19      -8.9820      1.00000
     20      -8.9609      1.00000
     21      -8.8927      1.00000
     22      -8.8557      1.00000
     23      -8.8355      1.00000
     24      -8.7945      1.00000
     25      -8.7309      1.00000
     26      -8.6927      1.00000
     27      -8.6235      1.00000
     28      -8.5679      1.00000
     29      -8.4226      1.00000
     30      -8.3855      1.00000
     31      -8.3252      1.00000
     32      -8.3025      1.00000
     33      -3.7163      1.00000
     34      -3.6010      1.00000
     35      -3.5642      1.00000
     36      -3.4028      1.00000
     37      -3.3206      1.00000
     38      -3.2690      1.00000
     39      -3.2060      1.00000
     40      -3.1658      1.00000
     41      -3.0730      1.00000
     42      -3.0048      1.00000
     43      -2.9940      1.00000
     44      -2.9152      1.00000
     45      -2.7532      1.00000
     46      -2.6800      1.00000
     47      -2.6356      1.00000
     48      -2.5951      1.00000
     49      -2.3114      1.00000
     50      -2.2844      1.00000
     51      -2.1278      1.00000
     52      -1.9600      1.00000
     53      -1.9401      1.00000
     54      -1.8283      1.00000
     55      -1.8092      1.00000
     56      -1.7432      1.00000
     57      -1.7186      1.00000
     58      -1.6493      1.00000
     59      -1.6158      1.00000
     60      -1.5759      1.00000
     61      -1.4517      1.00000
     62      -1.2962      1.00000
     63      -1.1499      1.00000
     64      -1.0940      1.00000
     65      -0.9261      1.00000
     66      -0.8869      1.00000
     67      -0.8797      1.00000
     68      -0.8352      1.00000
     69      -0.7408      1.00000
     70      -0.7170      1.00000
     71      -0.6763      1.00000
     72      -0.6436      1.00000
     73      -0.5828      1.00000
     74      -0.5221      1.00000
     75      -0.4921      1.00000
     76      -0.4437      1.00000
     77      -0.3858      1.00000
     78      -0.3278      1.00000
     79      -0.2874      1.00000
     80      -0.1560      1.00000
     81       0.0963      1.00000
     82       0.1882      1.00000
     83       0.2565      1.00000
     84       0.2725      1.00000
     85       0.3914      1.00000
     86       0.4561      1.00000
     87       0.5311      1.00000
     88       0.5697      1.00000
     89       0.7069      1.00000
     90       0.7342      1.00000
     91       0.7789      1.00000
     92       0.8195      1.00000
     93       0.8481      1.00000
     94       0.8836      1.00000
     95       0.9406      1.00000
     96       1.0231      1.00000
     97       1.0683      1.00000
     98       1.1080      1.00000
     99       1.1399      1.00000
    100       1.1642      1.00000
    101       1.1923      1.00000
    102       1.2119      1.00000
    103       1.2448      1.00000
    104       1.2906      1.00000
    105       1.3360      1.00000
    106       1.4353      1.00000
    107       1.5171      1.00000
    108       1.5722      1.00000
    109       1.6050      1.00000
    110       1.6478      1.00000
    111       1.6781      1.00000
    112       1.6984      1.00000
    113       1.9760      1.00000
    114       2.1722      1.00000
    115       2.4348      1.00000
    116       2.4672      1.00000
    117       2.4829      1.00000
    118       2.4910      1.00000
    119       2.5152      1.00000
    120       2.5634      1.00000
    121       2.5782      1.00000
    122       2.5876      1.00000
    123       2.6077      1.00000
    124       2.6175      1.00000
    125       2.6441      1.00000
    126       2.6598      1.00000
    127       2.6746      1.00000
    128       2.6878      1.00000
    129       2.7033      1.00000
    130       2.7241      1.00000
    131       2.7386      1.00000
    132       2.7511      1.00000
    133       2.7761      1.00000
    134       2.8017      1.00000
    135       2.8397      1.00000
    136       2.8538      1.00000
    137       2.8874      1.00000
    138       2.9073      1.00000
    139       2.9699      1.00000
    140       2.9780      1.00000
    141       3.0060      1.00000
    142       3.0396      1.00000
    143       3.0693      1.00000
    144       3.1284      1.00000
    145       3.1504      1.00000
    146       3.1612      1.00000
    147       3.1836      1.00000
    148       3.1986      1.00000
    149       3.2118      1.00000
    150       3.2223      1.00000
    151       3.2474      1.00000
    152       3.2574      1.00000
    153       3.2821      1.00000
    154       3.2977      1.00000
    155       3.3258      1.00000
    156       3.3689      1.00000
    157       3.3870      1.00000
    158       3.4163      1.00000
    159       3.4263      1.00000
    160       3.4670      1.00000
    161       3.8392      0.99882
    162       4.2484      0.00000
    163       4.2756      0.00000
    164       4.4590      0.00000
    165       4.7487      0.00000
    166       4.8836      0.00000
    167       4.8979      0.00000
    168       4.9813      0.00000
    169       5.0458      0.00000
    170       5.0562      0.00000
    171       5.0754      0.00000
    172       5.1377      0.00000
    173       5.1793      0.00000
    174       5.2173      0.00000
    175       5.2874      0.00000
    176       5.2934      0.00000
    177       5.3111      0.00000
    178       5.3507      0.00000
    179       5.4153      0.00000
    180       5.4394      0.00000
    181       5.5241      0.00000
    182       5.5621      0.00000
    183       5.6277      0.00000
    184       5.6499      0.00000
    185       5.6940      0.00000
    186       5.7309      0.00000
    187       5.7754      0.00000
    188       5.7885      0.00000
    189       5.8424      0.00000
    190       5.8574      0.00000
    191       5.9021      0.00000
    192       5.9262      0.00000
    193       6.2497      0.00000
    194       6.3260      0.00000
    195       6.3802      0.00000
    196       6.3958      0.00000
    197       6.4266      0.00000
    198       6.4651      0.00000
    199       6.5043      0.00000
    200       6.5405      0.00000
    201       6.5590      0.00000
    202       6.5802      0.00000
    203       6.6054      0.00000
    204       6.6429      0.00000
    205       6.6730      0.00000
    206       6.6935      0.00000
    207       6.7273      0.00000
    208       6.7834      0.00000
    209       8.5548      0.00000
    210       8.8156      0.00000
    211       8.8822      0.00000
    212       8.9707      0.00000
    213       9.9253      0.00000
    214       9.9707      0.00000
    215      10.0502      0.00000
    216      10.1548      0.00000
    217      10.1743      0.00000
    218      10.1823      0.00000
    219      10.2345      0.00000
    220      10.2799      0.00000
    221      10.3112      0.00000
    222      10.4336      0.00000
    223      10.4721      0.00000
    224      10.4840      0.00000
    225      10.5534      0.00000
    226      10.5686      0.00000
    227      10.7119      0.00000
    228      10.7751      0.00000
    229      10.8826      0.00000
    230      10.9052      0.00000
    231      10.9660      0.00000
    232      11.0089      0.00000
    233      11.0684      0.00000
    234      11.0926      0.00000
    235      11.1552      0.00000
    236      11.2208      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2061      1.00000
      2     -12.0592      1.00000
      3     -11.8648      1.00000
      4     -11.7293      1.00000
      5     -11.7241      1.00000
      6     -11.6773      1.00000
      7     -11.6439      1.00000
      8     -11.6406      1.00000
      9     -11.5600      1.00000
     10     -11.5381      1.00000
     11     -11.5230      1.00000
     12     -11.4468      1.00000
     13     -11.2717      1.00000
     14     -11.2365      1.00000
     15     -11.2254      1.00000
     16     -11.1989      1.00000
     17      -9.0360      1.00000
     18      -9.0085      1.00000
     19      -8.9812      1.00000
     20      -8.9470      1.00000
     21      -8.9182      1.00000
     22      -8.8510      1.00000
     23      -8.8177      1.00000
     24      -8.7920      1.00000
     25      -8.7500      1.00000
     26      -8.6860      1.00000
     27      -8.6111      1.00000
     28      -8.5738      1.00000
     29      -8.4171      1.00000
     30      -8.3851      1.00000
     31      -8.3314      1.00000
     32      -8.3025      1.00000
     33      -3.7135      1.00000
     34      -3.6066      1.00000
     35      -3.5567      1.00000
     36      -3.4043      1.00000
     37      -3.3249      1.00000
     38      -3.2735      1.00000
     39      -3.2085      1.00000
     40      -3.1664      1.00000
     41      -3.0759      1.00000
     42      -3.0126      1.00000
     43      -2.9927      1.00000
     44      -2.9175      1.00000
     45      -2.7545      1.00000
     46      -2.6713      1.00000
     47      -2.6421      1.00000
     48      -2.5943      1.00000
     49      -2.3239      1.00000
     50      -2.2829      1.00000
     51      -2.1318      1.00000
     52      -1.9632      1.00000
     53      -1.9320      1.00000
     54      -1.8240      1.00000
     55      -1.8029      1.00000
     56      -1.7473      1.00000
     57      -1.7188      1.00000
     58      -1.6329      1.00000
     59      -1.6155      1.00000
     60      -1.5742      1.00000
     61      -1.4459      1.00000
     62      -1.2956      1.00000
     63      -1.1462      1.00000
     64      -1.0885      1.00000
     65      -0.9250      1.00000
     66      -0.9047      1.00000
     67      -0.8795      1.00000
     68      -0.8396      1.00000
     69      -0.7401      1.00000
     70      -0.7159      1.00000
     71      -0.6690      1.00000
     72      -0.6416      1.00000
     73      -0.5680      1.00000
     74      -0.5126      1.00000
     75      -0.4942      1.00000
     76      -0.4408      1.00000
     77      -0.3915      1.00000
     78      -0.3306      1.00000
     79      -0.2851      1.00000
     80      -0.1546      1.00000
     81       0.0957      1.00000
     82       0.1823      1.00000
     83       0.2639      1.00000
     84       0.2732      1.00000
     85       0.3883      1.00000
     86       0.4478      1.00000
     87       0.5316      1.00000
     88       0.5730      1.00000
     89       0.6941      1.00000
     90       0.7371      1.00000
     91       0.7728      1.00000
     92       0.8187      1.00000
     93       0.8367      1.00000
     94       0.8878      1.00000
     95       0.9360      1.00000
     96       1.0079      1.00000
     97       1.0724      1.00000
     98       1.1097      1.00000
     99       1.1329      1.00000
    100       1.1623      1.00000
    101       1.1818      1.00000
    102       1.2133      1.00000
    103       1.2407      1.00000
    104       1.2924      1.00000
    105       1.3386      1.00000
    106       1.4317      1.00000
    107       1.5219      1.00000
    108       1.5923      1.00000
    109       1.5976      1.00000
    110       1.6534      1.00000
    111       1.6783      1.00000
    112       1.6999      1.00000
    113       2.0455      1.00000
    114       2.1064      1.00000
    115       2.3844      1.00000
    116       2.4694      1.00000
    117       2.4872      1.00000
    118       2.5189      1.00000
    119       2.5358      1.00000
    120       2.5631      1.00000
    121       2.5760      1.00000
    122       2.5917      1.00000
    123       2.6083      1.00000
    124       2.6213      1.00000
    125       2.6375      1.00000
    126       2.6705      1.00000
    127       2.6808      1.00000
    128       2.6936      1.00000
    129       2.7133      1.00000
    130       2.7277      1.00000
    131       2.7463      1.00000
    132       2.7685      1.00000
    133       2.7817      1.00000
    134       2.7970      1.00000
    135       2.8249      1.00000
    136       2.8552      1.00000
    137       2.8831      1.00000
    138       2.9288      1.00000
    139       2.9573      1.00000
    140       2.9827      1.00000
    141       3.0263      1.00000
    142       3.0591      1.00000
    143       3.0873      1.00000
    144       3.1119      1.00000
    145       3.1471      1.00000
    146       3.1633      1.00000
    147       3.1785      1.00000
    148       3.1948      1.00000
    149       3.2088      1.00000
    150       3.2284      1.00000
    151       3.2434      1.00000
    152       3.2549      1.00000
    153       3.2817      1.00000
    154       3.2899      1.00000
    155       3.3132      1.00000
    156       3.3524      1.00000
    157       3.3812      1.00000
    158       3.3963      1.00000
    159       3.4206      1.00000
    160       3.4670      1.00000
    161       3.7607      1.00000
    162       4.2483      0.00000
    163       4.3752      0.00000
    164       4.4592      0.00000
    165       4.7762      0.00000
    166       4.8808      0.00000
    167       4.8976      0.00000
    168       4.9805      0.00000
    169       5.0432      0.00000
    170       5.0533      0.00000
    171       5.0705      0.00000
    172       5.1553      0.00000
    173       5.1771      0.00000
    174       5.2033      0.00000
    175       5.2292      0.00000
    176       5.2872      0.00000
    177       5.3299      0.00000
    178       5.3733      0.00000
    179       5.3889      0.00000
    180       5.4381      0.00000
    181       5.5234      0.00000
    182       5.5646      0.00000
    183       5.5972      0.00000
    184       5.6782      0.00000
    185       5.6870      0.00000
    186       5.7290      0.00000
    187       5.7680      0.00000
    188       5.7934      0.00000
    189       5.8442      0.00000
    190       5.8593      0.00000
    191       5.8999      0.00000
    192       5.9274      0.00000
    193       6.2360      0.00000
    194       6.3148      0.00000
    195       6.3899      0.00000
    196       6.4072      0.00000
    197       6.4336      0.00000
    198       6.4767      0.00000
    199       6.5138      0.00000
    200       6.5291      0.00000
    201       6.5571      0.00000
    202       6.5840      0.00000
    203       6.6019      0.00000
    204       6.6430      0.00000
    205       6.6694      0.00000
    206       6.6930      0.00000
    207       6.7284      0.00000
    208       6.7864      0.00000
    209       8.5383      0.00000
    210       8.8154      0.00000
    211       8.8983      0.00000
    212       8.9708      0.00000
    213       9.9165      0.00000
    214       9.9687      0.00000
    215      10.0542      0.00000
    216      10.1457      0.00000
    217      10.1702      0.00000
    218      10.1825      0.00000
    219      10.2361      0.00000
    220      10.2817      0.00000
    221      10.3023      0.00000
    222      10.4460      0.00000
    223      10.4666      0.00000
    224      10.4735      0.00000
    225      10.5508      0.00000
    226      10.5753      0.00000
    227      10.6960      0.00000
    228      10.7904      0.00000
    229      10.8768      0.00000
    230      10.9072      0.00000
    231      10.9490      0.00000
    232      11.0321      0.00000
    233      11.0788      0.00000
    234      11.0947      0.00000
    235      11.1707      0.00000
    236      11.2707      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5643      1.00000
      2     -12.3960      1.00000
      3     -12.1625      1.00000
      4     -11.9914      1.00000
      5     -11.9069      1.00000
      6     -11.8542      1.00000
      7     -11.6769      1.00000
      8     -11.6381      1.00000
      9     -11.5094      1.00000
     10     -11.3906      1.00000
     11     -11.3793      1.00000
     12     -11.3297      1.00000
     13     -11.1764      1.00000
     14     -11.1309      1.00000
     15     -11.1197      1.00000
     16     -11.0713      1.00000
     17      -8.8570      1.00000
     18      -8.8442      1.00000
     19      -8.8125      1.00000
     20      -8.8112      1.00000
     21      -8.7423      1.00000
     22      -8.7178      1.00000
     23      -8.6687      1.00000
     24      -8.6391      1.00000
     25      -8.5485      1.00000
     26      -8.5313      1.00000
     27      -8.4979      1.00000
     28      -8.3377      1.00000
     29      -8.2866      1.00000
     30      -8.2644      1.00000
     31      -8.1669      1.00000
     32      -8.1354      1.00000
     33      -3.6672      1.00000
     34      -3.6521      1.00000
     35      -3.5834      1.00000
     36      -3.5506      1.00000
     37      -3.4541      1.00000
     38      -3.4332      1.00000
     39      -3.3095      1.00000
     40      -3.2668      1.00000
     41      -3.0766      1.00000
     42      -3.0527      1.00000
     43      -3.0048      1.00000
     44      -2.9528      1.00000
     45      -2.8549      1.00000
     46      -2.8040      1.00000
     47      -2.7095      1.00000
     48      -2.6778      1.00000
     49      -2.6250      1.00000
     50      -2.4969      1.00000
     51      -2.4869      1.00000
     52      -2.3354      1.00000
     53      -2.2214      1.00000
     54      -2.0834      1.00000
     55      -1.8419      1.00000
     56      -1.7753      1.00000
     57      -1.6144      1.00000
     58      -1.4818      1.00000
     59      -1.4303      1.00000
     60      -1.3792      1.00000
     61      -1.2333      1.00000
     62      -1.1862      1.00000
     63      -1.1035      1.00000
     64      -1.0768      1.00000
     65      -1.0031      1.00000
     66      -0.9246      1.00000
     67      -0.8101      1.00000
     68      -0.7689      1.00000
     69      -0.6895      1.00000
     70      -0.6508      1.00000
     71      -0.5876      1.00000
     72      -0.5691      1.00000
     73      -0.5434      1.00000
     74      -0.5150      1.00000
     75      -0.4235      1.00000
     76      -0.3790      1.00000
     77      -0.3349      1.00000
     78      -0.2583      1.00000
     79      -0.1518      1.00000
     80      -0.1286      1.00000
     81      -0.0798      1.00000
     82       0.0064      1.00000
     83       0.1541      1.00000
     84       0.2005      1.00000
     85       0.2504      1.00000
     86       0.2734      1.00000
     87       0.3020      1.00000
     88       0.3508      1.00000
     89       0.4045      1.00000
     90       0.4687      1.00000
     91       0.5154      1.00000
     92       0.5398      1.00000
     93       0.5765      1.00000
     94       0.6189      1.00000
     95       0.6776      1.00000
     96       0.6949      1.00000
     97       0.7884      1.00000
     98       0.8249      1.00000
     99       0.8782      1.00000
    100       0.8966      1.00000
    101       0.9037      1.00000
    102       0.9696      1.00000
    103       1.0119      1.00000
    104       1.0486      1.00000
    105       1.1081      1.00000
    106       1.2680      1.00000
    107       1.3452      1.00000
    108       1.4353      1.00000
    109       1.5557      1.00000
    110       1.5774      1.00000
    111       1.6598      1.00000
    112       1.7616      1.00000
    113       2.0785      1.00000
    114       2.2624      1.00000
    115       2.5226      1.00000
    116       2.5607      1.00000
    117       2.5823      1.00000
    118       2.6154      1.00000
    119       2.6260      1.00000
    120       2.6379      1.00000
    121       2.6811      1.00000
    122       2.6957      1.00000
    123       2.7149      1.00000
    124       2.7243      1.00000
    125       2.7351      1.00000
    126       2.7676      1.00000
    127       2.8110      1.00000
    128       2.8271      1.00000
    129       2.8492      1.00000
    130       2.8708      1.00000
    131       2.8786      1.00000
    132       2.9016      1.00000
    133       2.9133      1.00000
    134       2.9411      1.00000
    135       2.9641      1.00000
    136       2.9906      1.00000
    137       3.0148      1.00000
    138       3.0311      1.00000
    139       3.0427      1.00000
    140       3.0622      1.00000
    141       3.0699      1.00000
    142       3.1126      1.00000
    143       3.1295      1.00000
    144       3.1525      1.00000
    145       3.1602      1.00000
    146       3.1898      1.00000
    147       3.2125      1.00000
    148       3.2372      1.00000
    149       3.2529      1.00000
    150       3.3082      1.00000
    151       3.3369      1.00000
    152       3.3467      1.00000
    153       3.3670      1.00000
    154       3.3879      1.00000
    155       3.4050      1.00000
    156       3.4336      1.00000
    157       3.4475      1.00000
    158       3.4862      1.00000
    159       3.4922      1.00000
    160       3.5299      1.00000
    161       3.7257      1.00000
    162       4.2356      0.00000
    163       4.3688      0.00000
    164       4.4104      0.00000
    165       4.7959      0.00000
    166       4.8303      0.00000
    167       4.9091      0.00000
    168       4.9905      0.00000
    169       5.0673      0.00000
    170       5.1560      0.00000
    171       5.1963      0.00000
    172       5.2144      0.00000
    173       5.2346      0.00000
    174       5.2450      0.00000
    175       5.2738      0.00000
    176       5.3315      0.00000
    177       5.3827      0.00000
    178       5.4371      0.00000
    179       5.4676      0.00000
    180       5.5019      0.00000
    181       5.5762      0.00000
    182       5.5856      0.00000
    183       5.6114      0.00000
    184       5.6891      0.00000
    185       5.7426      0.00000
    186       5.7591      0.00000
    187       5.7949      0.00000
    188       5.8574      0.00000
    189       5.9235      0.00000
    190       5.9842      0.00000
    191       6.0132      0.00000
    192       6.0479      0.00000
    193       6.1585      0.00000
    194       6.2010      0.00000
    195       6.2812      0.00000
    196       6.3123      0.00000
    197       6.3905      0.00000
    198       6.4127      0.00000
    199       6.4415      0.00000
    200       6.4659      0.00000
    201       6.5009      0.00000
    202       6.5985      0.00000
    203       6.6076      0.00000
    204       6.7086      0.00000
    205       6.7256      0.00000
    206       6.7632      0.00000
    207       6.8310      0.00000
    208       6.9896      0.00000
    209       8.4708      0.00000
    210       8.6692      0.00000
    211       8.8157      0.00000
    212       8.9282      0.00000
    213       9.5625      0.00000
    214       9.7827      0.00000
    215       9.9402      0.00000
    216       9.9747      0.00000
    217      10.0261      0.00000
    218      10.1274      0.00000
    219      10.2085      0.00000
    220      10.2578      0.00000
    221      10.2599      0.00000
    222      10.2918      0.00000
    223      10.3543      0.00000
    224      10.4075      0.00000
    225      10.4733      0.00000
    226      10.5325      0.00000
    227      10.5416      0.00000
    228      10.6065      0.00000
    229      10.6351      0.00000
    230      10.6907      0.00000
    231      10.7537      0.00000
    232      10.8637      0.00000
    233      10.8893      0.00000
    234      10.9548      0.00000
    235      10.9999      0.00000
    236      11.1104      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.2506      1.00000
      2     -13.0607      1.00000
      3     -12.7918      1.00000
      4     -12.4787      1.00000
      5     -12.1182      1.00000
      6     -11.7250      1.00000
      7     -11.3910      1.00000
      8     -11.2425      1.00000
      9     -11.2160      1.00000
     10     -11.2091      1.00000
     11     -11.1664      1.00000
     12     -11.1584      1.00000
     13     -11.0672      1.00000
     14     -11.0480      1.00000
     15     -10.8000      1.00000
     16     -10.7418      1.00000
     17      -8.8205      1.00000
     18      -8.8051      1.00000
     19      -8.7797      1.00000
     20      -8.7426      1.00000
     21      -8.7331      1.00000
     22      -8.6964      1.00000
     23      -8.6500      1.00000
     24      -8.6497      1.00000
     25      -8.5375      1.00000
     26      -8.3342      1.00000
     27      -8.2916      1.00000
     28      -8.2878      1.00000
     29      -7.9939      1.00000
     30      -7.7154      1.00000
     31      -7.5183      1.00000
     32      -7.4203      1.00000
     33      -3.4706      1.00000
     34      -3.4636      1.00000
     35      -3.3685      1.00000
     36      -3.3508      1.00000
     37      -3.2685      1.00000
     38      -3.2532      1.00000
     39      -3.1360      1.00000
     40      -3.0803      1.00000
     41      -3.0657      1.00000
     42      -3.0366      1.00000
     43      -2.8273      1.00000
     44      -2.8092      1.00000
     45      -2.7630      1.00000
     46      -2.5704      1.00000
     47      -2.5257      1.00000
     48      -2.5051      1.00000
     49      -2.3998      1.00000
     50      -2.3601      1.00000
     51      -2.2862      1.00000
     52      -2.1337      1.00000
     53      -2.0902      1.00000
     54      -1.9958      1.00000
     55      -1.9381      1.00000
     56      -1.7571      1.00000
     57      -1.7148      1.00000
     58      -1.5879      1.00000
     59      -1.3775      1.00000
     60      -1.3664      1.00000
     61      -1.3627      1.00000
     62      -1.3235      1.00000
     63      -1.2443      1.00000
     64      -1.2167      1.00000
     65      -1.2121      1.00000
     66      -1.2022      1.00000
     67      -1.1822      1.00000
     68      -1.1700      1.00000
     69      -1.1543      1.00000
     70      -1.1414      1.00000
     71      -1.1122      1.00000
     72      -1.0527      1.00000
     73      -1.0229      1.00000
     74      -0.7625      1.00000
     75      -0.7420      1.00000
     76      -0.5386      1.00000
     77      -0.4877      1.00000
     78      -0.3568      1.00000
     79      -0.3395      1.00000
     80      -0.2959      1.00000
     81      -0.2856      1.00000
     82      -0.2578      1.00000
     83      -0.1867      1.00000
     84      -0.1694      1.00000
     85      -0.1044      1.00000
     86      -0.0795      1.00000
     87      -0.0573      1.00000
     88       0.0756      1.00000
     89       0.1218      1.00000
     90       0.1298      1.00000
     91       0.1648      1.00000
     92       0.1983      1.00000
     93       0.2261      1.00000
     94       0.2907      1.00000
     95       0.3221      1.00000
     96       0.3765      1.00000
     97       0.4192      1.00000
     98       0.4470      1.00000
     99       0.6350      1.00000
    100       0.6581      1.00000
    101       0.7003      1.00000
    102       0.7356      1.00000
    103       0.8149      1.00000
    104       0.8171      1.00000
    105       0.8738      1.00000
    106       0.9025      1.00000
    107       0.9405      1.00000
    108       1.0412      1.00000
    109       1.3537      1.00000
    110       1.3865      1.00000
    111       1.4361      1.00000
    112       1.5011      1.00000
    113       2.4756      1.00000
    114       2.5036      1.00000
    115       2.5328      1.00000
    116       2.5467      1.00000
    117       2.5622      1.00000
    118       2.6674      1.00000
    119       2.7098      1.00000
    120       2.7407      1.00000
    121       2.7784      1.00000
    122       2.8054      1.00000
    123       2.9063      1.00000
    124       2.9116      1.00000
    125       2.9219      1.00000
    126       2.9342      1.00000
    127       2.9798      1.00000
    128       2.9943      1.00000
    129       3.0178      1.00000
    130       3.0379      1.00000
    131       3.0526      1.00000
    132       3.0647      1.00000
    133       3.0867      1.00000
    134       3.0895      1.00000
    135       3.1033      1.00000
    136       3.1157      1.00000
    137       3.1405      1.00000
    138       3.1423      1.00000
    139       3.1466      1.00000
    140       3.1591      1.00000
    141       3.1807      1.00000
    142       3.1846      1.00000
    143       3.1899      1.00000
    144       3.2046      1.00000
    145       3.2121      1.00000
    146       3.2250      1.00000
    147       3.2596      1.00000
    148       3.2645      1.00000
    149       3.3088      1.00000
    150       3.3498      1.00000
    151       3.3796      1.00000
    152       3.3862      1.00000
    153       3.4394      1.00000
    154       3.4503      1.00000
    155       3.4670      1.00000
    156       3.5089      1.00000
    157       3.5445      1.00000
    158       3.5688      1.00000
    159       3.6613      1.00000
    160       3.9917      0.10174
    161       4.2283      0.00000
    162       4.4634      0.00000
    163       4.5432      0.00000
    164       4.6384      0.00000
    165       4.6699      0.00000
    166       4.8403      0.00000
    167       4.8695      0.00000
    168       4.9065      0.00000
    169       4.9660      0.00000
    170       4.9799      0.00000
    171       4.9981      0.00000
    172       5.0176      0.00000
    173       5.0728      0.00000
    174       5.1844      0.00000
    175       5.2250      0.00000
    176       5.2869      0.00000
    177       5.3358      0.00000
    178       5.3810      0.00000
    179       5.4629      0.00000
    180       5.7475      0.00000
    181       5.8336      0.00000
    182       6.1207      0.00000
    183       6.1550      0.00000
    184       6.2033      0.00000
    185       6.2194      0.00000
    186       6.2390      0.00000
    187       6.2762      0.00000
    188       6.3385      0.00000
    189       6.4182      0.00000
    190       6.4292      0.00000
    191       6.4556      0.00000
    192       6.4794      0.00000
    193       6.5419      0.00000
    194       6.5924      0.00000
    195       6.6324      0.00000
    196       6.6590      0.00000
    197       6.6845      0.00000
    198       6.7249      0.00000
    199       6.7338      0.00000
    200       6.7939      0.00000
    201       6.8757      0.00000
    202       6.9404      0.00000
    203       6.9507      0.00000
    204       7.0123      0.00000
    205       7.0863      0.00000
    206       7.1729      0.00000
    207       7.2271      0.00000
    208       7.2779      0.00000
    209       8.5790      0.00000
    210       8.6488      0.00000
    211       9.1321      0.00000
    212       9.1491      0.00000
    213       9.8837      0.00000
    214       9.9291      0.00000
    215       9.9782      0.00000
    216       9.9907      0.00000
    217      10.1409      0.00000
    218      10.1568      0.00000
    219      10.2624      0.00000
    220      10.3661      0.00000
    221      10.4068      0.00000
    222      10.5173      0.00000
    223      10.6177      0.00000
    224      10.7079      0.00000
    225      10.8132      0.00000
    226      10.8759      0.00000
    227      10.9003      0.00000
    228      10.9795      0.00000
    229      11.0775      0.00000
    230      11.1894      0.00000
    231      11.2388      0.00000
    232      11.3370      0.00000
    233      11.5405      0.00000
    234      11.7296      0.00000
    235      11.8046      0.00000
    236      11.8566      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.1060      1.00000
      2     -12.9193      1.00000
      3     -12.6561      1.00000
      4     -12.3524      1.00000
      5     -12.0069      1.00000
      6     -11.6351      1.00000
      7     -11.4901      1.00000
      8     -11.3886      1.00000
      9     -11.3253      1.00000
     10     -11.2721      1.00000
     11     -11.2013      1.00000
     12     -11.1983      1.00000
     13     -11.1655      1.00000
     14     -11.1472      1.00000
     15     -10.8993      1.00000
     16     -10.8441      1.00000
     17      -8.7899      1.00000
     18      -8.7817      1.00000
     19      -8.7545      1.00000
     20      -8.7402      1.00000
     21      -8.7105      1.00000
     22      -8.6928      1.00000
     23      -8.6786      1.00000
     24      -8.6123      1.00000
     25      -8.5020      1.00000
     26      -8.3630      1.00000
     27      -8.2790      1.00000
     28      -8.2313      1.00000
     29      -8.0903      1.00000
     30      -7.8561      1.00000
     31      -7.6746      1.00000
     32      -7.6155      1.00000
     33      -3.7543      1.00000
     34      -3.7508      1.00000
     35      -3.5522      1.00000
     36      -3.5403      1.00000
     37      -3.3702      1.00000
     38      -3.2650      1.00000
     39      -3.1987      1.00000
     40      -3.1498      1.00000
     41      -3.0403      1.00000
     42      -2.9773      1.00000
     43      -2.8631      1.00000
     44      -2.7796      1.00000
     45      -2.7082      1.00000
     46      -2.6025      1.00000
     47      -2.4688      1.00000
     48      -2.4055      1.00000
     49      -2.2962      1.00000
     50      -2.2420      1.00000
     51      -2.2210      1.00000
     52      -2.1916      1.00000
     53      -2.1681      1.00000
     54      -2.1432      1.00000
     55      -1.9443      1.00000
     56      -1.8698      1.00000
     57      -1.7870      1.00000
     58      -1.7574      1.00000
     59      -1.7085      1.00000
     60      -1.6798      1.00000
     61      -1.6180      1.00000
     62      -1.5980      1.00000
     63      -1.3770      1.00000
     64      -1.3208      1.00000
     65      -1.2218      1.00000
     66      -1.2089      1.00000
     67      -1.1691      1.00000
     68      -0.8844      1.00000
     69      -0.7651      1.00000
     70      -0.7212      1.00000
     71      -0.6524      1.00000
     72      -0.6324      1.00000
     73      -0.6115      1.00000
     74      -0.5895      1.00000
     75      -0.5195      1.00000
     76      -0.4358      1.00000
     77      -0.4214      1.00000
     78      -0.3309      1.00000
     79      -0.3151      1.00000
     80      -0.1892      1.00000
     81      -0.1417      1.00000
     82      -0.1060      1.00000
     83      -0.0392      1.00000
     84      -0.0158      1.00000
     85       0.0185      1.00000
     86       0.0366      1.00000
     87       0.0613      1.00000
     88       0.1159      1.00000
     89       0.1398      1.00000
     90       0.1658      1.00000
     91       0.1792      1.00000
     92       0.2298      1.00000
     93       0.2429      1.00000
     94       0.2664      1.00000
     95       0.3163      1.00000
     96       0.4180      1.00000
     97       0.4912      1.00000
     98       0.6165      1.00000
     99       0.6590      1.00000
    100       0.6731      1.00000
    101       0.7043      1.00000
    102       0.7826      1.00000
    103       0.8146      1.00000
    104       0.8356      1.00000
    105       0.9184      1.00000
    106       1.1318      1.00000
    107       1.2499      1.00000
    108       1.2677      1.00000
    109       1.4864      1.00000
    110       1.5220      1.00000
    111       1.6691      1.00000
    112       1.8252      1.00000
    113       2.5321      1.00000
    114       2.6500      1.00000
    115       2.6852      1.00000
    116       2.6909      1.00000
    117       2.7060      1.00000
    118       2.7215      1.00000
    119       2.7493      1.00000
    120       2.7560      1.00000
    121       2.8044      1.00000
    122       2.8363      1.00000
    123       2.8503      1.00000
    124       2.8760      1.00000
    125       2.8822      1.00000
    126       2.9236      1.00000
    127       2.9569      1.00000
    128       2.9600      1.00000
    129       2.9667      1.00000
    130       2.9969      1.00000
    131       3.0109      1.00000
    132       3.0221      1.00000
    133       3.0285      1.00000
    134       3.0442      1.00000
    135       3.0501      1.00000
    136       3.0545      1.00000
    137       3.0732      1.00000
    138       3.0985      1.00000
    139       3.1171      1.00000
    140       3.1289      1.00000
    141       3.1492      1.00000
    142       3.1695      1.00000
    143       3.1980      1.00000
    144       3.2157      1.00000
    145       3.2462      1.00000
    146       3.2709      1.00000
    147       3.2786      1.00000
    148       3.2963      1.00000
    149       3.3173      1.00000
    150       3.3289      1.00000
    151       3.3352      1.00000
    152       3.3625      1.00000
    153       3.3842      1.00000
    154       3.4350      1.00000
    155       3.4778      1.00000
    156       3.4917      1.00000
    157       3.4986      1.00000
    158       3.5202      1.00000
    159       3.6754      1.00000
    160       3.9672      0.28102
    161       4.4341      0.00000
    162       4.4642      0.00000
    163       4.5477      0.00000
    164       4.6400      0.00000
    165       4.6709      0.00000
    166       4.8155      0.00000
    167       4.8931      0.00000
    168       4.9293      0.00000
    169       4.9741      0.00000
    170       5.0544      0.00000
    171       5.0711      0.00000
    172       5.0757      0.00000
    173       5.1061      0.00000
    174       5.2045      0.00000
    175       5.2981      0.00000
    176       5.3192      0.00000
    177       5.3471      0.00000
    178       5.4553      0.00000
    179       5.5959      0.00000
    180       5.6468      0.00000
    181       5.7752      0.00000
    182       5.8673      0.00000
    183       6.0009      0.00000
    184       6.0825      0.00000
    185       6.1329      0.00000
    186       6.1632      0.00000
    187       6.2071      0.00000
    188       6.2882      0.00000
    189       6.2906      0.00000
    190       6.3170      0.00000
    191       6.4178      0.00000
    192       6.4273      0.00000
    193       6.4495      0.00000
    194       6.4624      0.00000
    195       6.5177      0.00000
    196       6.5320      0.00000
    197       6.5919      0.00000
    198       6.6053      0.00000
    199       6.6352      0.00000
    200       6.6604      0.00000
    201       6.6894      0.00000
    202       6.7037      0.00000
    203       6.7203      0.00000
    204       6.7665      0.00000
    205       6.8061      0.00000
    206       6.8363      0.00000
    207       6.9342      0.00000
    208       7.0477      0.00000
    209       8.7327      0.00000
    210       8.8001      0.00000
    211       9.4210      0.00000
    212       9.4254      0.00000
    213       9.9442      0.00000
    214      10.0433      0.00000
    215      10.0985      0.00000
    216      10.1765      0.00000
    217      10.2943      0.00000
    218      10.3065      0.00000
    219      10.3629      0.00000
    220      10.4250      0.00000
    221      10.4718      0.00000
    222      10.4882      0.00000
    223      10.6019      0.00000
    224      10.7147      0.00000
    225      10.7809      0.00000
    226      10.9189      0.00000
    227      10.9731      0.00000
    228      11.0204      0.00000
    229      11.0520      0.00000
    230      11.0874      0.00000
    231      11.1076      0.00000
    232      11.2044      0.00000
    233      11.2558      0.00000
    234      11.3240      0.00000
    235      11.3726      0.00000
    236      11.4791      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.6948      1.00000
      2     -12.5189      1.00000
      3     -12.2754      1.00000
      4     -12.0962      1.00000
      5     -12.0045      1.00000
      6     -11.9442      1.00000
      7     -11.7435      1.00000
      8     -11.7096      1.00000
      9     -11.5410      1.00000
     10     -11.4114      1.00000
     11     -11.3578      1.00000
     12     -11.2090      1.00000
     13     -11.1723      1.00000
     14     -11.1036      1.00000
     15     -11.0328      1.00000
     16     -10.9865      1.00000
     17      -8.7074      1.00000
     18      -8.6953      1.00000
     19      -8.6875      1.00000
     20      -8.6688      1.00000
     21      -8.6559      1.00000
     22      -8.6174      1.00000
     23      -8.5830      1.00000
     24      -8.5530      1.00000
     25      -8.5317      1.00000
     26      -8.4830      1.00000
     27      -8.3811      1.00000
     28      -8.2360      1.00000
     29      -8.1833      1.00000
     30      -8.1497      1.00000
     31      -7.9575      1.00000
     32      -7.9263      1.00000
     33      -3.7263      1.00000
     34      -3.7231      1.00000
     35      -3.5467      1.00000
     36      -3.5403      1.00000
     37      -3.4320      1.00000
     38      -3.4028      1.00000
     39      -3.3290      1.00000
     40      -3.2874      1.00000
     41      -3.2842      1.00000
     42      -3.2639      1.00000
     43      -3.1727      1.00000
     44      -3.1193      1.00000
     45      -3.0153      1.00000
     46      -2.9415      1.00000
     47      -2.8858      1.00000
     48      -2.8366      1.00000
     49      -2.6317      1.00000
     50      -2.5009      1.00000
     51      -2.4358      1.00000
     52      -2.4135      1.00000
     53      -2.3171      1.00000
     54      -2.1966      1.00000
     55      -1.8806      1.00000
     56      -1.7344      1.00000
     57      -1.6141      1.00000
     58      -1.5654      1.00000
     59      -1.4977      1.00000
     60      -1.2751      1.00000
     61      -1.1783      1.00000
     62      -1.1440      1.00000
     63      -1.0621      1.00000
     64      -1.0124      1.00000
     65      -0.9633      1.00000
     66      -0.9307      1.00000
     67      -0.7319      1.00000
     68      -0.6974      1.00000
     69      -0.6657      1.00000
     70      -0.6428      1.00000
     71      -0.5055      1.00000
     72      -0.4726      1.00000
     73      -0.4342      1.00000
     74      -0.2986      1.00000
     75      -0.2766      1.00000
     76      -0.2471      1.00000
     77      -0.2219      1.00000
     78      -0.2090      1.00000
     79      -0.0977      1.00000
     80      -0.0808      1.00000
     81      -0.0497      1.00000
     82      -0.0015      1.00000
     83       0.0108      1.00000
     84       0.0556      1.00000
     85       0.0993      1.00000
     86       0.1500      1.00000
     87       0.1898      1.00000
     88       0.2446      1.00000
     89       0.2756      1.00000
     90       0.2849      1.00000
     91       0.3145      1.00000
     92       0.3598      1.00000
     93       0.3853      1.00000
     94       0.4069      1.00000
     95       0.5069      1.00000
     96       0.5383      1.00000
     97       0.6338      1.00000
     98       0.7578      1.00000
     99       0.8094      1.00000
    100       0.8592      1.00000
    101       0.8882      1.00000
    102       0.9497      1.00000
    103       0.9994      1.00000
    104       1.0147      1.00000
    105       1.1462      1.00000
    106       1.1925      1.00000
    107       1.3479      1.00000
    108       1.4282      1.00000
    109       1.4837      1.00000
    110       1.6439      1.00000
    111       1.7373      1.00000
    112       1.8389      1.00000
    113       2.5443      1.00000
    114       2.5587      1.00000
    115       2.5952      1.00000
    116       2.5993      1.00000
    117       2.6185      1.00000
    118       2.6383      1.00000
    119       2.6621      1.00000
    120       2.6761      1.00000
    121       2.7285      1.00000
    122       2.7600      1.00000
    123       2.8155      1.00000
    124       2.8574      1.00000
    125       2.8795      1.00000
    126       2.9185      1.00000
    127       2.9468      1.00000
    128       2.9721      1.00000
    129       2.9853      1.00000
    130       3.0065      1.00000
    131       3.0129      1.00000
    132       3.0299      1.00000
    133       3.0385      1.00000
    134       3.0690      1.00000
    135       3.0824      1.00000
    136       3.0917      1.00000
    137       3.1020      1.00000
    138       3.1147      1.00000
    139       3.1378      1.00000
    140       3.1558      1.00000
    141       3.1692      1.00000
    142       3.1997      1.00000
    143       3.2121      1.00000
    144       3.2210      1.00000
    145       3.2459      1.00000
    146       3.2944      1.00000
    147       3.3519      1.00000
    148       3.3855      1.00000
    149       3.3929      1.00000
    150       3.4093      1.00000
    151       3.4227      1.00000
    152       3.4295      1.00000
    153       3.4382      1.00000
    154       3.4529      1.00000
    155       3.4592      1.00000
    156       3.4857      1.00000
    157       3.5074      1.00000
    158       3.5628      1.00000
    159       3.7215      1.00000
    160       4.0496      0.00181
    161       4.2950      0.00000
    162       4.4099      0.00000
    163       4.7429      0.00000
    164       4.8292      0.00000
    165       4.8888      0.00000
    166       4.9528      0.00000
    167       4.9643      0.00000
    168       5.0035      0.00000
    169       5.0568      0.00000
    170       5.1317      0.00000
    171       5.1585      0.00000
    172       5.1937      0.00000
    173       5.2343      0.00000
    174       5.2725      0.00000
    175       5.2782      0.00000
    176       5.3048      0.00000
    177       5.3298      0.00000
    178       5.3651      0.00000
    179       5.4890      0.00000
    180       5.5015      0.00000
    181       5.5253      0.00000
    182       5.5456      0.00000
    183       5.5775      0.00000
    184       5.6990      0.00000
    185       5.7420      0.00000
    186       5.7933      0.00000
    187       5.9188      0.00000
    188       5.9357      0.00000
    189       5.9595      0.00000
    190       5.9772      0.00000
    191       6.1276      0.00000
    192       6.1393      0.00000
    193       6.1999      0.00000
    194       6.2392      0.00000
    195       6.3302      0.00000
    196       6.4229      0.00000
    197       6.4636      0.00000
    198       6.4784      0.00000
    199       6.5166      0.00000
    200       6.5669      0.00000
    201       6.6494      0.00000
    202       6.6800      0.00000
    203       6.7331      0.00000
    204       6.7980      0.00000
    205       6.8694      0.00000
    206       6.8844      0.00000
    207       7.0136      0.00000
    208       7.0854      0.00000
    209       8.9441      0.00000
    210       8.9954      0.00000
    211       9.6671      0.00000
    212       9.6703      0.00000
    213       9.9664      0.00000
    214       9.9692      0.00000
    215      10.0113      0.00000
    216      10.0934      0.00000
    217      10.1270      0.00000
    218      10.2166      0.00000
    219      10.2921      0.00000
    220      10.3250      0.00000
    221      10.3470      0.00000
    222      10.3699      0.00000
    223      10.3870      0.00000
    224      10.4449      0.00000
    225      10.4938      0.00000
    226      10.5349      0.00000
    227      10.6176      0.00000
    228      10.6596      0.00000
    229      10.7659      0.00000
    230      10.7805      0.00000
    231      10.8251      0.00000
    232      10.8396      0.00000
    233      10.9526      0.00000
    234      11.1208      0.00000
    235      11.1992      0.00000
    236      11.2360      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -13.1060      1.00000
      2     -12.9191      1.00000
      3     -12.6556      1.00000
      4     -12.3515      1.00000
      5     -12.0053      1.00000
      6     -11.6323      1.00000
      7     -11.4909      1.00000
      8     -11.3910      1.00000
      9     -11.3209      1.00000
     10     -11.2746      1.00000
     11     -11.2022      1.00000
     12     -11.1944      1.00000
     13     -11.1690      1.00000
     14     -11.1496      1.00000
     15     -10.8930      1.00000
     16     -10.8375      1.00000
     17      -8.7996      1.00000
     18      -8.7784      1.00000
     19      -8.7198      1.00000
     20      -8.7114      1.00000
     21      -8.6981      1.00000
     22      -8.6673      1.00000
     23      -8.6191      1.00000
     24      -8.6102      1.00000
     25      -8.5677      1.00000
     26      -8.3792      1.00000
     27      -8.3041      1.00000
     28      -8.2590      1.00000
     29      -8.1247      1.00000
     30      -7.8825      1.00000
     31      -7.7138      1.00000
     32      -7.6383      1.00000
     33      -3.5137      1.00000
     34      -3.5002      1.00000
     35      -3.4221      1.00000
     36      -3.4166      1.00000
     37      -3.2936      1.00000
     38      -3.2713      1.00000
     39      -3.2103      1.00000
     40      -3.2009      1.00000
     41      -3.1441      1.00000
     42      -3.1273      1.00000
     43      -2.9234      1.00000
     44      -2.8973      1.00000
     45      -2.8665      1.00000
     46      -2.6557      1.00000
     47      -2.6314      1.00000
     48      -2.5604      1.00000
     49      -2.5256      1.00000
     50      -2.3585      1.00000
     51      -2.2831      1.00000
     52      -2.2729      1.00000
     53      -2.1072      1.00000
     54      -2.0900      1.00000
     55      -2.0296      1.00000
     56      -1.9680      1.00000
     57      -1.8059      1.00000
     58      -1.7094      1.00000
     59      -1.6135      1.00000
     60      -1.6056      1.00000
     61      -1.4444      1.00000
     62      -1.4191      1.00000
     63      -1.1957      1.00000
     64      -1.0780      1.00000
     65      -1.0703      1.00000
     66      -1.0278      1.00000
     67      -0.9644      1.00000
     68      -0.8541      1.00000
     69      -0.8378      1.00000
     70      -0.7143      1.00000
     71      -0.6821      1.00000
     72      -0.6536      1.00000
     73      -0.6405      1.00000
     74      -0.5624      1.00000
     75      -0.5302      1.00000
     76      -0.4908      1.00000
     77      -0.4164      1.00000
     78      -0.3943      1.00000
     79      -0.3693      1.00000
     80      -0.3328      1.00000
     81      -0.3111      1.00000
     82      -0.3024      1.00000
     83      -0.0948      1.00000
     84      -0.0603      1.00000
     85      -0.0344      1.00000
     86      -0.0196      1.00000
     87       0.0356      1.00000
     88       0.0725      1.00000
     89       0.0955      1.00000
     90       0.1456      1.00000
     91       0.2352      1.00000
     92       0.2527      1.00000
     93       0.2857      1.00000
     94       0.3429      1.00000
     95       0.3788      1.00000
     96       0.4126      1.00000
     97       0.5020      1.00000
     98       0.5922      1.00000
     99       0.6651      1.00000
    100       0.8150      1.00000
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    103       0.8529      1.00000
    104       0.8762      1.00000
    105       0.9715      1.00000
    106       1.2218      1.00000
    107       1.3645      1.00000
    108       1.3671      1.00000
    109       1.5168      1.00000
    110       1.5303      1.00000
    111       1.6591      1.00000
    112       1.7580      1.00000
    113       2.5237      1.00000
    114       2.5339      1.00000
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    116       2.6667      1.00000
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    118       2.6971      1.00000
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    120       2.7522      1.00000
    121       2.7864      1.00000
    122       2.8154      1.00000
    123       2.8467      1.00000
    124       2.8654      1.00000
    125       2.8847      1.00000
    126       2.9052      1.00000
    127       2.9460      1.00000
    128       2.9666      1.00000
    129       2.9810      1.00000
    130       3.0084      1.00000
    131       3.0134      1.00000
    132       3.0252      1.00000
    133       3.0295      1.00000
    134       3.0316      1.00000
    135       3.0402      1.00000
    136       3.0710      1.00000
    137       3.0829      1.00000
    138       3.0956      1.00000
    139       3.1140      1.00000
    140       3.1301      1.00000
    141       3.1509      1.00000
    142       3.1654      1.00000
    143       3.1878      1.00000
    144       3.2012      1.00000
    145       3.2244      1.00000
    146       3.2471      1.00000
    147       3.2551      1.00000
    148       3.2780      1.00000
    149       3.2947      1.00000
    150       3.3284      1.00000
    151       3.3725      1.00000
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    153       3.4110      1.00000
    154       3.4342      1.00000
    155       3.4768      1.00000
    156       3.5068      1.00000
    157       3.5219      1.00000
    158       3.5328      1.00000
    159       3.6602      1.00000
    160       4.0053      0.04890
    161       4.4025      0.00000
    162       4.4194      0.00000
    163       4.5163      0.00000
    164       4.5676      0.00000
    165       4.7245      0.00000
    166       4.8489      0.00000
    167       4.8917      0.00000
    168       4.9169      0.00000
    169       4.9521      0.00000
    170       4.9752      0.00000
    171       5.0370      0.00000
    172       5.0661      0.00000
    173       5.1227      0.00000
    174       5.1947      0.00000
    175       5.2198      0.00000
    176       5.2931      0.00000
    177       5.3136      0.00000
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    185       5.9922      0.00000
    186       6.1142      0.00000
    187       6.1923      0.00000
    188       6.2169      0.00000
    189       6.2935      0.00000
    190       6.3368      0.00000
    191       6.3763      0.00000
    192       6.4019      0.00000
    193       6.4233      0.00000
    194       6.4600      0.00000
    195       6.4785      0.00000
    196       6.4910      0.00000
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    198       6.6362      0.00000
    199       6.6935      0.00000
    200       6.7611      0.00000
    201       6.8089      0.00000
    202       6.8259      0.00000
    203       6.8984      0.00000
    204       7.0237      0.00000
    205       7.0486      0.00000
    206       7.0836      0.00000
    207       7.1161      0.00000
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    211       9.0900      0.00000
    212       9.1172      0.00000
    213       9.9010      0.00000
    214      10.0111      0.00000
    215      10.0524      0.00000
    216      10.2210      0.00000
    217      10.2471      0.00000
    218      10.3038      0.00000
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    222      10.5299      0.00000
    223      10.6659      0.00000
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    225      10.7539      0.00000
    226      10.7791      0.00000
    227      10.8977      0.00000
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    230      10.9996      0.00000
    231      11.0764      0.00000
    232      11.1060      0.00000
    233      11.1847      0.00000
    234      11.3571      0.00000
    235      11.3682      0.00000
    236      11.4282      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9648      1.00000
      2     -12.7816      1.00000
      3     -12.5247      1.00000
      4     -12.2317      1.00000
      5     -11.9034      1.00000
      6     -11.5569      1.00000
      7     -11.4396      1.00000
      8     -11.4330      1.00000
      9     -11.3710      1.00000
     10     -11.3637      1.00000
     11     -11.2764      1.00000
     12     -11.2721      1.00000
     13     -11.2571      1.00000
     14     -11.1711      1.00000
     15     -10.9967      1.00000
     16     -10.9454      1.00000
     17      -8.8226      1.00000
     18      -8.8070      1.00000
     19      -8.7922      1.00000
     20      -8.7772      1.00000
     21      -8.7604      1.00000
     22      -8.7292      1.00000
     23      -8.6362      1.00000
     24      -8.5877      1.00000
     25      -8.5146      1.00000
     26      -8.4467      1.00000
     27      -8.3227      1.00000
     28      -8.2652      1.00000
     29      -8.2105      1.00000
     30      -8.0250      1.00000
     31      -7.8546      1.00000
     32      -7.8082      1.00000
     33      -3.6607      1.00000
     34      -3.6565      1.00000
     35      -3.5316      1.00000
     36      -3.5149      1.00000
     37      -3.4146      1.00000
     38      -3.4073      1.00000
     39      -3.2924      1.00000
     40      -3.2402      1.00000
     41      -3.0572      1.00000
     42      -3.0428      1.00000
     43      -2.8872      1.00000
     44      -2.7315      1.00000
     45      -2.6643      1.00000
     46      -2.6095      1.00000
     47      -2.4851      1.00000
     48      -2.4041      1.00000
     49      -2.3525      1.00000
     50      -2.3254      1.00000
     51      -2.2251      1.00000
     52      -2.1802      1.00000
     53      -2.1573      1.00000
     54      -2.0704      1.00000
     55      -2.0258      1.00000
     56      -2.0088      1.00000
     57      -1.9057      1.00000
     58      -1.8032      1.00000
     59      -1.6920      1.00000
     60      -1.5541      1.00000
     61      -1.4733      1.00000
     62      -1.4574      1.00000
     63      -1.3328      1.00000
     64      -1.2376      1.00000
     65      -1.2141      1.00000
     66      -1.1045      1.00000
     67      -1.0076      1.00000
     68      -0.8259      1.00000
     69      -0.7624      1.00000
     70      -0.7172      1.00000
     71      -0.6852      1.00000
     72      -0.6134      1.00000
     73      -0.5673      1.00000
     74      -0.5501      1.00000
     75      -0.4510      1.00000
     76      -0.4388      1.00000
     77      -0.3233      1.00000
     78      -0.2798      1.00000
     79      -0.2142      1.00000
     80      -0.1831      1.00000
     81      -0.1627      1.00000
     82      -0.0515      1.00000
     83      -0.0289      1.00000
     84       0.0137      1.00000
     85       0.0442      1.00000
     86       0.1003      1.00000
     87       0.1532      1.00000
     88       0.1974      1.00000
     89       0.2470      1.00000
     90       0.3038      1.00000
     91       0.3317      1.00000
     92       0.3805      1.00000
     93       0.4083      1.00000
     94       0.4560      1.00000
     95       0.4872      1.00000
     96       0.5441      1.00000
     97       0.6023      1.00000
     98       0.6881      1.00000
     99       0.7036      1.00000
    100       0.7344      1.00000
    101       0.8093      1.00000
    102       0.9336      1.00000
    103       0.9547      1.00000
    104       1.0199      1.00000
    105       1.2034      1.00000
    106       1.2901      1.00000
    107       1.3508      1.00000
    108       1.3816      1.00000
    109       1.4563      1.00000
    110       1.5831      1.00000
    111       1.7251      1.00000
    112       1.7613      1.00000
    113       2.6293      1.00000
    114       2.6461      1.00000
    115       2.6756      1.00000
    116       2.6815      1.00000
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    118       2.7527      1.00000
    119       2.7607      1.00000
    120       2.7843      1.00000
    121       2.7927      1.00000
    122       2.8264      1.00000
    123       2.8462      1.00000
    124       2.8594      1.00000
    125       2.8722      1.00000
    126       2.8844      1.00000
    127       2.8879      1.00000
    128       2.8998      1.00000
    129       2.9194      1.00000
    130       2.9398      1.00000
    131       2.9430      1.00000
    132       2.9679      1.00000
    133       2.9817      1.00000
    134       3.0126      1.00000
    135       3.0259      1.00000
    136       3.0369      1.00000
    137       3.0708      1.00000
    138       3.1000      1.00000
    139       3.1369      1.00000
    140       3.1465      1.00000
    141       3.1642      1.00000
    142       3.2051      1.00000
    143       3.2167      1.00000
    144       3.2250      1.00000
    145       3.2387      1.00000
    146       3.2581      1.00000
    147       3.2607      1.00000
    148       3.2851      1.00000
    149       3.3104      1.00000
    150       3.3135      1.00000
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    152       3.3599      1.00000
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    154       3.4286      1.00000
    155       3.4690      1.00000
    156       3.4752      1.00000
    157       3.4894      1.00000
    158       3.5283      1.00000
    159       3.5979      1.00000
    160       3.9753      0.20938
    161       4.3134      0.00000
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    164       4.6465      0.00000
    165       4.7510      0.00000
    166       4.8624      0.00000
    167       4.9240      0.00000
    168       4.9926      0.00000
    169       5.0326      0.00000
    170       5.0703      0.00000
    171       5.0957      0.00000
    172       5.1744      0.00000
    173       5.2013      0.00000
    174       5.2843      0.00000
    175       5.3000      0.00000
    176       5.3842      0.00000
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    178       5.5256      0.00000
    179       5.5590      0.00000
    180       5.6536      0.00000
    181       5.6926      0.00000
    182       5.7719      0.00000
    183       5.8144      0.00000
    184       5.8957      0.00000
    185       5.9172      0.00000
    186       5.9670      0.00000
    187       6.0067      0.00000
    188       6.0766      0.00000
    189       6.1365      0.00000
    190       6.1871      0.00000
    191       6.2150      0.00000
    192       6.2775      0.00000
    193       6.3237      0.00000
    194       6.3636      0.00000
    195       6.3863      0.00000
    196       6.4449      0.00000
    197       6.4740      0.00000
    198       6.4963      0.00000
    199       6.6172      0.00000
    200       6.7028      0.00000
    201       6.7178      0.00000
    202       6.7349      0.00000
    203       6.7543      0.00000
    204       6.7932      0.00000
    205       6.8255      0.00000
    206       6.8326      0.00000
    207       6.8416      0.00000
    208       6.9364      0.00000
    209       8.7560      0.00000
    210       8.7934      0.00000
    211       9.2680      0.00000
    212       9.2767      0.00000
    213       9.8712      0.00000
    214       9.9826      0.00000
    215      10.0555      0.00000
    216      10.1306      0.00000
    217      10.2176      0.00000
    218      10.2810      0.00000
    219      10.3284      0.00000
    220      10.3652      0.00000
    221      10.4412      0.00000
    222      10.4733      0.00000
    223      10.5629      0.00000
    224      10.5824      0.00000
    225      10.6908      0.00000
    226      10.7193      0.00000
    227      10.7644      0.00000
    228      10.8686      0.00000
    229      10.9179      0.00000
    230      10.9511      0.00000
    231      11.1145      0.00000
    232      11.1560      0.00000
    233      11.3180      0.00000
    234      11.4168      0.00000
    235      11.4464      0.00000
    236      11.4906      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5653      1.00000
      2     -12.3950      1.00000
      3     -12.1615      1.00000
      4     -11.9931      1.00000
      5     -11.9079      1.00000
      6     -11.8527      1.00000
      7     -11.6723      1.00000
      8     -11.6427      1.00000
      9     -11.5057      1.00000
     10     -11.3908      1.00000
     11     -11.3840      1.00000
     12     -11.3281      1.00000
     13     -11.1891      1.00000
     14     -11.1382      1.00000
     15     -11.1151      1.00000
     16     -11.0698      1.00000
     17      -8.8555      1.00000
     18      -8.8438      1.00000
     19      -8.8145      1.00000
     20      -8.8002      1.00000
     21      -8.7661      1.00000
     22      -8.7418      1.00000
     23      -8.6794      1.00000
     24      -8.6596      1.00000
     25      -8.5721      1.00000
     26      -8.5404      1.00000
     27      -8.4778      1.00000
     28      -8.3541      1.00000
     29      -8.2672      1.00000
     30      -8.2252      1.00000
     31      -8.0802      1.00000
     32      -8.0554      1.00000
     33      -3.7283      1.00000
     34      -3.7156      1.00000
     35      -3.6502      1.00000
     36      -3.6128      1.00000
     37      -3.4961      1.00000
     38      -3.4745      1.00000
     39      -3.2769      1.00000
     40      -3.2511      1.00000
     41      -3.0558      1.00000
     42      -3.0233      1.00000
     43      -2.9313      1.00000
     44      -2.8572      1.00000
     45      -2.8521      1.00000
     46      -2.7044      1.00000
     47      -2.6397      1.00000
     48      -2.6188      1.00000
     49      -2.4938      1.00000
     50      -2.4483      1.00000
     51      -2.3942      1.00000
     52      -2.2845      1.00000
     53      -2.1614      1.00000
     54      -2.1209      1.00000
     55      -1.9822      1.00000
     56      -1.7954      1.00000
     57      -1.6920      1.00000
     58      -1.5394      1.00000
     59      -1.5096      1.00000
     60      -1.4092      1.00000
     61      -1.3224      1.00000
     62      -1.1939      1.00000
     63      -1.1462      1.00000
     64      -1.1060      1.00000
     65      -0.9998      1.00000
     66      -0.9681      1.00000
     67      -0.8013      1.00000
     68      -0.7244      1.00000
     69      -0.6763      1.00000
     70      -0.6533      1.00000
     71      -0.5584      1.00000
     72      -0.5405      1.00000
     73      -0.5094      1.00000
     74      -0.4327      1.00000
     75      -0.3567      1.00000
     76      -0.3432      1.00000
     77      -0.3068      1.00000
     78      -0.2310      1.00000
     79      -0.1388      1.00000
     80      -0.1241      1.00000
     81       0.0502      1.00000
     82       0.0632      1.00000
     83       0.1346      1.00000
     84       0.2193      1.00000
     85       0.2562      1.00000
     86       0.2868      1.00000
     87       0.3946      1.00000
     88       0.4047      1.00000
     89       0.4311      1.00000
     90       0.4420      1.00000
     91       0.5293      1.00000
     92       0.5569      1.00000
     93       0.5746      1.00000
     94       0.5880      1.00000
     95       0.6224      1.00000
     96       0.6996      1.00000
     97       0.7522      1.00000
     98       0.8368      1.00000
     99       0.8671      1.00000
    100       0.9098      1.00000
    101       0.9218      1.00000
    102       0.9702      1.00000
    103       1.0460      1.00000
    104       1.0828      1.00000
    105       1.1554      1.00000
    106       1.3017      1.00000
    107       1.4195      1.00000
    108       1.5098      1.00000
    109       1.5492      1.00000
    110       1.5787      1.00000
    111       1.7615      1.00000
    112       1.7951      1.00000
    113       2.5716      1.00000
    114       2.5881      1.00000
    115       2.6287      1.00000
    116       2.6359      1.00000
    117       2.6747      1.00000
    118       2.6981      1.00000
    119       2.7181      1.00000
    120       2.7282      1.00000
    121       2.7405      1.00000
    122       2.7486      1.00000
    123       2.7750      1.00000
    124       2.7920      1.00000
    125       2.8346      1.00000
    126       2.8466      1.00000
    127       2.8648      1.00000
    128       2.8817      1.00000
    129       2.8871      1.00000
    130       2.9179      1.00000
    131       2.9247      1.00000
    132       2.9684      1.00000
    133       2.9777      1.00000
    134       2.9905      1.00000
    135       3.0081      1.00000
    136       3.0122      1.00000
    137       3.0392      1.00000
    138       3.0577      1.00000
    139       3.0817      1.00000
    140       3.1149      1.00000
    141       3.1379      1.00000
    142       3.1643      1.00000
    143       3.2012      1.00000
    144       3.2169      1.00000
    145       3.2532      1.00000
    146       3.2699      1.00000
    147       3.3041      1.00000
    148       3.3375      1.00000
    149       3.3423      1.00000
    150       3.3535      1.00000
    151       3.3644      1.00000
    152       3.3751      1.00000
    153       3.3924      1.00000
    154       3.4169      1.00000
    155       3.4407      1.00000
    156       3.4726      1.00000
    157       3.4773      1.00000
    158       3.5583      1.00000
    159       3.6526      1.00000
    160       3.9638      0.31433
    161       4.2448      0.00000
    162       4.3407      0.00000
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    165       4.8438      0.00000
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    167       5.0481      0.00000
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    170       5.1860      0.00000
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    174       5.3410      0.00000
    175       5.3545      0.00000
    176       5.3693      0.00000
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    185       5.7928      0.00000
    186       5.8206      0.00000
    187       5.8535      0.00000
    188       5.8978      0.00000
    189       5.9514      0.00000
    190       6.0028      0.00000
    191       6.1219      0.00000
    192       6.1482      0.00000
    193       6.2221      0.00000
    194       6.2523      0.00000
    195       6.2834      0.00000
    196       6.3141      0.00000
    197       6.3594      0.00000
    198       6.4095      0.00000
    199       6.4361      0.00000
    200       6.4678      0.00000
    201       6.5205      0.00000
    202       6.5401      0.00000
    203       6.5820      0.00000
    204       6.6057      0.00000
    205       6.6588      0.00000
    206       6.6821      0.00000
    207       6.7768      0.00000
    208       6.7826      0.00000
    209       8.9291      0.00000
    210       8.9637      0.00000
    211       9.3179      0.00000
    212       9.3359      0.00000
    213       9.9919      0.00000
    214      10.0130      0.00000
    215      10.0992      0.00000
    216      10.1098      0.00000
    217      10.1869      0.00000
    218      10.2114      0.00000
    219      10.2359      0.00000
    220      10.2670      0.00000
    221      10.3132      0.00000
    222      10.3539      0.00000
    223      10.3793      0.00000
    224      10.4515      0.00000
    225      10.5264      0.00000
    226      10.6350      0.00000
    227      10.6789      0.00000
    228      10.7094      0.00000
    229      10.7670      0.00000
    230      10.8023      0.00000
    231      10.9094      0.00000
    232      10.9393      0.00000
    233      10.9544      0.00000
    234      11.1182      0.00000
    235      11.1799      0.00000
    236      11.2693      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.5653      1.00000
      2     -12.3946      1.00000
      3     -12.1609      1.00000
      4     -11.9931      1.00000
      5     -11.9072      1.00000
      6     -11.8530      1.00000
      7     -11.6736      1.00000
      8     -11.6418      1.00000
      9     -11.5066      1.00000
     10     -11.3892      1.00000
     11     -11.3852      1.00000
     12     -11.3280      1.00000
     13     -11.1870      1.00000
     14     -11.1384      1.00000
     15     -11.1196      1.00000
     16     -11.0698      1.00000
     17      -8.8696      1.00000
     18      -8.8532      1.00000
     19      -8.8241      1.00000
     20      -8.7916      1.00000
     21      -8.7802      1.00000
     22      -8.7298      1.00000
     23      -8.6687      1.00000
     24      -8.6388      1.00000
     25      -8.5658      1.00000
     26      -8.5397      1.00000
     27      -8.4786      1.00000
     28      -8.3598      1.00000
     29      -8.2532      1.00000
     30      -8.2238      1.00000
     31      -8.0948      1.00000
     32      -8.0559      1.00000
     33      -3.7295      1.00000
     34      -3.7174      1.00000
     35      -3.6519      1.00000
     36      -3.6122      1.00000
     37      -3.5042      1.00000
     38      -3.4757      1.00000
     39      -3.2783      1.00000
     40      -3.2512      1.00000
     41      -3.0585      1.00000
     42      -3.0251      1.00000
     43      -2.9288      1.00000
     44      -2.8738      1.00000
     45      -2.8532      1.00000
     46      -2.7072      1.00000
     47      -2.6460      1.00000
     48      -2.6138      1.00000
     49      -2.4773      1.00000
     50      -2.4477      1.00000
     51      -2.4115      1.00000
     52      -2.2706      1.00000
     53      -2.1536      1.00000
     54      -2.1228      1.00000
     55      -1.9768      1.00000
     56      -1.7974      1.00000
     57      -1.6929      1.00000
     58      -1.5331      1.00000
     59      -1.5000      1.00000
     60      -1.4137      1.00000
     61      -1.3281      1.00000
     62      -1.1890      1.00000
     63      -1.1553      1.00000
     64      -1.1241      1.00000
     65      -0.9989      1.00000
     66      -0.9790      1.00000
     67      -0.7852      1.00000
     68      -0.7166      1.00000
     69      -0.6755      1.00000
     70      -0.6445      1.00000
     71      -0.5549      1.00000
     72      -0.5380      1.00000
     73      -0.5031      1.00000
     74      -0.4233      1.00000
     75      -0.3523      1.00000
     76      -0.3446      1.00000
     77      -0.2995      1.00000
     78      -0.2296      1.00000
     79      -0.1228      1.00000
     80      -0.1085      1.00000
     81       0.0494      1.00000
     82       0.0654      1.00000
     83       0.1297      1.00000
     84       0.1937      1.00000
     85       0.2458      1.00000
     86       0.2798      1.00000
     87       0.3972      1.00000
     88       0.4070      1.00000
     89       0.4160      1.00000
     90       0.4535      1.00000
     91       0.5231      1.00000
     92       0.5585      1.00000
     93       0.5822      1.00000
     94       0.5943      1.00000
     95       0.6505      1.00000
     96       0.6951      1.00000
     97       0.7662      1.00000
     98       0.8364      1.00000
     99       0.8561      1.00000
    100       0.9045      1.00000
    101       0.9394      1.00000
    102       0.9568      1.00000
    103       1.0371      1.00000
    104       1.0614      1.00000
    105       1.1520      1.00000
    106       1.2882      1.00000
    107       1.3935      1.00000
    108       1.5139      1.00000
    109       1.5655      1.00000
    110       1.6069      1.00000
    111       1.7568      1.00000
    112       1.7741      1.00000
    113       2.5734      1.00000
    114       2.5888      1.00000
    115       2.6314      1.00000
    116       2.6452      1.00000
    117       2.6772      1.00000
    118       2.6990      1.00000
    119       2.7125      1.00000
    120       2.7316      1.00000
    121       2.7371      1.00000
    122       2.7464      1.00000
    123       2.7872      1.00000
    124       2.7913      1.00000
    125       2.8386      1.00000
    126       2.8495      1.00000
    127       2.8720      1.00000
    128       2.8762      1.00000
    129       2.8889      1.00000
    130       2.9156      1.00000
    131       2.9335      1.00000
    132       2.9541      1.00000
    133       2.9743      1.00000
    134       2.9854      1.00000
    135       3.0041      1.00000
    136       3.0163      1.00000
    137       3.0360      1.00000
    138       3.0559      1.00000
    139       3.0766      1.00000
    140       3.1006      1.00000
    141       3.1217      1.00000
    142       3.1339      1.00000
    143       3.2033      1.00000
    144       3.2140      1.00000
    145       3.2426      1.00000
    146       3.2739      1.00000
    147       3.3031      1.00000
    148       3.3362      1.00000
    149       3.3463      1.00000
    150       3.3565      1.00000
    151       3.3650      1.00000
    152       3.3774      1.00000
    153       3.3919      1.00000
    154       3.4086      1.00000
    155       3.4350      1.00000
    156       3.4484      1.00000
    157       3.4733      1.00000
    158       3.5587      1.00000
    159       3.6535      1.00000
    160       4.0885      0.00003
    161       4.2448      0.00000
    162       4.4014      0.00000
    163       4.6878      0.00000
    164       4.7583      0.00000
    165       4.8330      0.00000
    166       4.9063      0.00000
    167       5.0483      0.00000
    168       5.1560      0.00000
    169       5.1797      0.00000
    170       5.1827      0.00000
    171       5.2324      0.00000
    172       5.2441      0.00000
    173       5.2521      0.00000
    174       5.3391      0.00000
    175       5.3502      0.00000
    176       5.3745      0.00000
    177       5.4445      0.00000
    178       5.4853      0.00000
    179       5.5304      0.00000
    180       5.5348      0.00000
    181       5.5642      0.00000
    182       5.6304      0.00000
    183       5.6522      0.00000
    184       5.7187      0.00000
    185       5.7964      0.00000
    186       5.8185      0.00000
    187       5.8553      0.00000
    188       5.8931      0.00000
    189       5.9584      0.00000
    190       6.0057      0.00000
    191       6.1209      0.00000
    192       6.1400      0.00000
    193       6.2217      0.00000
    194       6.2353      0.00000
    195       6.2787      0.00000
    196       6.3163      0.00000
    197       6.3466      0.00000
    198       6.4118      0.00000
    199       6.4382      0.00000
    200       6.4932      0.00000
    201       6.5041      0.00000
    202       6.5456      0.00000
    203       6.5796      0.00000
    204       6.6193      0.00000
    205       6.6459      0.00000
    206       6.6818      0.00000
    207       6.7772      0.00000
    208       6.7800      0.00000
    209       8.9273      0.00000
    210       8.9637      0.00000
    211       9.3174      0.00000
    212       9.3194      0.00000
    213       9.9885      0.00000
    214      10.0141      0.00000
    215      10.1029      0.00000
    216      10.1103      0.00000
    217      10.1887      0.00000
    218      10.2014      0.00000
    219      10.2307      0.00000
    220      10.2665      0.00000
    221      10.3186      0.00000
    222      10.3501      0.00000
    223      10.3851      0.00000
    224      10.4490      0.00000
    225      10.5202      0.00000
    226      10.6548      0.00000
    227      10.6840      0.00000
    228      10.7113      0.00000
    229      10.7631      0.00000
    230      10.7974      0.00000
    231      10.9104      0.00000
    232      10.9406      0.00000
    233      10.9603      0.00000
    234      11.1246      0.00000
    235      11.1695      0.00000
    236      11.2696      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -12.9648      1.00000
      2     -12.7814      1.00000
      3     -12.5244      1.00000
      4     -12.2313      1.00000
      5     -11.9030      1.00000
      6     -11.5561      1.00000
      7     -11.4396      1.00000
      8     -11.4331      1.00000
      9     -11.3711      1.00000
     10     -11.3640      1.00000
     11     -11.2826      1.00000
     12     -11.2662      1.00000
     13     -11.2569      1.00000
     14     -11.1707      1.00000
     15     -11.0017      1.00000
     16     -10.9455      1.00000
     17      -8.8277      1.00000
     18      -8.8204      1.00000
     19      -8.7918      1.00000
     20      -8.7835      1.00000
     21      -8.7729      1.00000
     22      -8.7321      1.00000
     23      -8.6221      1.00000
     24      -8.5578      1.00000
     25      -8.5079      1.00000
     26      -8.4496      1.00000
     27      -8.3176      1.00000
     28      -8.2583      1.00000
     29      -8.2079      1.00000
     30      -8.0274      1.00000
     31      -7.8625      1.00000
     32      -7.8111      1.00000
     33      -3.6617      1.00000
     34      -3.6596      1.00000
     35      -3.5353      1.00000
     36      -3.5158      1.00000
     37      -3.4198      1.00000
     38      -3.4112      1.00000
     39      -3.2900      1.00000
     40      -3.2526      1.00000
     41      -3.0693      1.00000
     42      -3.0425      1.00000
     43      -2.8896      1.00000
     44      -2.7332      1.00000
     45      -2.6593      1.00000
     46      -2.6201      1.00000
     47      -2.4816      1.00000
     48      -2.4036      1.00000
     49      -2.3626      1.00000
     50      -2.3230      1.00000
     51      -2.2230      1.00000
     52      -2.1842      1.00000
     53      -2.1580      1.00000
     54      -2.0724      1.00000
     55      -2.0254      1.00000
     56      -2.0044      1.00000
     57      -1.9084      1.00000
     58      -1.7920      1.00000
     59      -1.6969      1.00000
     60      -1.5522      1.00000
     61      -1.4703      1.00000
     62      -1.4562      1.00000
     63      -1.3234      1.00000
     64      -1.2338      1.00000
     65      -1.2059      1.00000
     66      -1.1051      1.00000
     67      -1.0059      1.00000
     68      -0.8315      1.00000
     69      -0.7477      1.00000
     70      -0.7100      1.00000
     71      -0.6879      1.00000
     72      -0.6107      1.00000
     73      -0.5615      1.00000
     74      -0.5310      1.00000
     75      -0.4462      1.00000
     76      -0.4364      1.00000
     77      -0.3023      1.00000
     78      -0.2668      1.00000
     79      -0.2134      1.00000
     80      -0.1690      1.00000
     81      -0.1465      1.00000
     82      -0.0396      1.00000
     83      -0.0243      1.00000
     84       0.0004      1.00000
     85       0.0398      1.00000
     86       0.1033      1.00000
     87       0.1496      1.00000
     88       0.1906      1.00000
     89       0.2370      1.00000
     90       0.2937      1.00000
     91       0.3276      1.00000
     92       0.3752      1.00000
     93       0.3990      1.00000
     94       0.4345      1.00000
     95       0.4620      1.00000
     96       0.5391      1.00000
     97       0.6195      1.00000
     98       0.6752      1.00000
     99       0.7041      1.00000
    100       0.7383      1.00000
    101       0.8111      1.00000
    102       0.9375      1.00000
    103       0.9585      1.00000
    104       1.0440      1.00000
    105       1.2100      1.00000
    106       1.2831      1.00000
    107       1.3480      1.00000
    108       1.3743      1.00000
    109       1.4436      1.00000
    110       1.5692      1.00000
    111       1.7202      1.00000
    112       1.7698      1.00000
    113       2.6227      1.00000
    114       2.6341      1.00000
    115       2.6742      1.00000
    116       2.6891      1.00000
    117       2.7440      1.00000
    118       2.7547      1.00000
    119       2.7634      1.00000
    120       2.7812      1.00000
    121       2.7890      1.00000
    122       2.8272      1.00000
    123       2.8430      1.00000
    124       2.8605      1.00000
    125       2.8782      1.00000
    126       2.8827      1.00000
    127       2.8846      1.00000
    128       2.8966      1.00000
    129       2.9213      1.00000
    130       2.9388      1.00000
    131       2.9492      1.00000
    132       2.9543      1.00000
    133       2.9804      1.00000
    134       2.9923      1.00000
    135       3.0269      1.00000
    136       3.0349      1.00000
    137       3.0562      1.00000
    138       3.0974      1.00000
    139       3.1146      1.00000
    140       3.1296      1.00000
    141       3.1653      1.00000
    142       3.1878      1.00000
    143       3.2118      1.00000
    144       3.2247      1.00000
    145       3.2329      1.00000
    146       3.2577      1.00000
    147       3.2640      1.00000
    148       3.2760      1.00000
    149       3.2966      1.00000
    150       3.3137      1.00000
    151       3.3217      1.00000
    152       3.3595      1.00000
    153       3.3712      1.00000
    154       3.4307      1.00000
    155       3.4715      1.00000
    156       3.4834      1.00000
    157       3.4935      1.00000
    158       3.5284      1.00000
    159       3.6524      1.00000
    160       4.0222      0.01641
    161       4.3343      0.00000
    162       4.4866      0.00000
    163       4.5633      0.00000
    164       4.6436      0.00000
    165       4.7383      0.00000
    166       4.8164      0.00000
    167       4.9291      0.00000
    168       4.9398      0.00000
    169       5.0275      0.00000
    170       5.0747      0.00000
    171       5.0979      0.00000
    172       5.1533      0.00000
    173       5.1825      0.00000
    174       5.2769      0.00000
    175       5.3020      0.00000
    176       5.3907      0.00000
    177       5.4524      0.00000
    178       5.5214      0.00000
    179       5.5501      0.00000
    180       5.6605      0.00000
    181       5.6966      0.00000
    182       5.7642      0.00000
    183       5.8144      0.00000
    184       5.8985      0.00000
    185       5.9160      0.00000
    186       5.9578      0.00000
    187       6.0068      0.00000
    188       6.0747      0.00000
    189       6.1359      0.00000
    190       6.1879      0.00000
    191       6.2163      0.00000
    192       6.2681      0.00000
    193       6.3237      0.00000
    194       6.3602      0.00000
    195       6.3758      0.00000
    196       6.4462      0.00000
    197       6.4829      0.00000
    198       6.5237      0.00000
    199       6.6293      0.00000
    200       6.7024      0.00000
    201       6.7081      0.00000
    202       6.7215      0.00000
    203       6.7482      0.00000
    204       6.7946      0.00000
    205       6.8176      0.00000
    206       6.8328      0.00000
    207       6.8513      0.00000
    208       6.9394      0.00000
    209       8.7508      0.00000
    210       8.7933      0.00000
    211       9.2396      0.00000
    212       9.2729      0.00000
    213       9.8837      0.00000
    214       9.9838      0.00000
    215      10.0553      0.00000
    216      10.1306      0.00000
    217      10.2205      0.00000
    218      10.2817      0.00000
    219      10.3224      0.00000
    220      10.3607      0.00000
    221      10.4420      0.00000
    222      10.4835      0.00000
    223      10.5584      0.00000
    224      10.5751      0.00000
    225      10.6990      0.00000
    226      10.7249      0.00000
    227      10.7749      0.00000
    228      10.8676      0.00000
    229      10.9098      0.00000
    230      10.9689      0.00000
    231      11.1377      0.00000
    232      11.1508      0.00000
    233      11.3236      0.00000
    234      11.4146      0.00000
    235      11.4500      0.00000
    236      11.5079      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.6948      1.00000
      2     -12.5185      1.00000
      3     -12.2743      1.00000
      4     -12.0963      1.00000
      5     -12.0027      1.00000
      6     -11.9446      1.00000
      7     -11.7452      1.00000
      8     -11.7050      1.00000
      9     -11.5410      1.00000
     10     -11.4040      1.00000
     11     -11.3556      1.00000
     12     -11.2073      1.00000
     13     -11.1611      1.00000
     14     -11.0939      1.00000
     15     -11.0280      1.00000
     16     -10.9795      1.00000
     17      -8.7499      1.00000
     18      -8.7282      1.00000
     19      -8.6925      1.00000
     20      -8.6769      1.00000
     21      -8.6492      1.00000
     22      -8.6316      1.00000
     23      -8.5863      1.00000
     24      -8.5098      1.00000
     25      -8.4962      1.00000
     26      -8.4789      1.00000
     27      -8.3286      1.00000
     28      -8.2210      1.00000
     29      -8.1798      1.00000
     30      -8.1746      1.00000
     31      -8.0465      1.00000
     32      -8.0176      1.00000
     33      -3.7564      1.00000
     34      -3.7452      1.00000
     35      -3.7286      1.00000
     36      -3.7192      1.00000
     37      -3.5528      1.00000
     38      -3.5119      1.00000
     39      -3.4841      1.00000
     40      -3.4686      1.00000
     41      -3.2187      1.00000
     42      -3.2088      1.00000
     43      -3.1940      1.00000
     44      -2.9599      1.00000
     45      -2.9173      1.00000
     46      -2.8984      1.00000
     47      -2.7434      1.00000
     48      -2.6419      1.00000
     49      -2.3993      1.00000
     50      -2.3213      1.00000
     51      -2.2914      1.00000
     52      -2.1824      1.00000
     53      -2.0868      1.00000
     54      -1.9340      1.00000
     55      -1.7992      1.00000
     56      -1.6967      1.00000
     57      -1.6586      1.00000
     58      -1.6376      1.00000
     59      -1.4776      1.00000
     60      -1.4235      1.00000
     61      -1.3650      1.00000
     62      -1.2840      1.00000
     63      -1.2387      1.00000
     64      -1.1176      1.00000
     65      -0.9852      1.00000
     66      -0.9620      1.00000
     67      -0.8757      1.00000
     68      -0.7153      1.00000
     69      -0.6856      1.00000
     70      -0.6493      1.00000
     71      -0.4825      1.00000
     72      -0.4654      1.00000
     73      -0.4508      1.00000
     74      -0.3742      1.00000
     75      -0.2722      1.00000
     76      -0.2211      1.00000
     77      -0.2049      1.00000
     78      -0.1767      1.00000
     79      -0.0205      1.00000
     80      -0.0023      1.00000
     81       0.0217      1.00000
     82       0.0434      1.00000
     83       0.1216      1.00000
     84       0.1315      1.00000
     85       0.1451      1.00000
     86       0.1731      1.00000
     87       0.2128      1.00000
     88       0.2289      1.00000
     89       0.2408      1.00000
     90       0.2738      1.00000
     91       0.3267      1.00000
     92       0.3500      1.00000
     93       0.3533      1.00000
     94       0.3862      1.00000
     95       0.5197      1.00000
     96       0.5291      1.00000
     97       0.5503      1.00000
     98       0.6024      1.00000
     99       0.6380      1.00000
    100       0.7349      1.00000
    101       0.9685      1.00000
    102       0.9807      1.00000
    103       1.0012      1.00000
    104       1.0343      1.00000
    105       1.1622      1.00000
    106       1.2295      1.00000
    107       1.4021      1.00000
    108       1.4135      1.00000
    109       1.4453      1.00000
    110       1.5415      1.00000
    111       1.7592      1.00000
    112       1.8263      1.00000
    113       2.6011      1.00000
    114       2.6341      1.00000
    115       2.6430      1.00000
    116       2.6538      1.00000
    117       2.6741      1.00000
    118       2.6995      1.00000
    119       2.7249      1.00000
    120       2.7635      1.00000
    121       2.7786      1.00000
    122       2.8163      1.00000
    123       2.8342      1.00000
    124       2.8440      1.00000
    125       2.8599      1.00000
    126       2.9246      1.00000
    127       2.9335      1.00000
    128       2.9490      1.00000
    129       2.9953      1.00000
    130       3.0001      1.00000
    131       3.0106      1.00000
    132       3.0177      1.00000
    133       3.0288      1.00000
    134       3.0569      1.00000
    135       3.0723      1.00000
    136       3.0807      1.00000
    137       3.1090      1.00000
    138       3.1206      1.00000
    139       3.1571      1.00000
    140       3.1829      1.00000
    141       3.1904      1.00000
    142       3.2196      1.00000
    143       3.2309      1.00000
    144       3.2550      1.00000
    145       3.2874      1.00000
    146       3.3193      1.00000
    147       3.3322      1.00000
    148       3.3443      1.00000
    149       3.3604      1.00000
    150       3.3767      1.00000
    151       3.4107      1.00000
    152       3.4147      1.00000
    153       3.4230      1.00000
    154       3.4455      1.00000
    155       3.4641      1.00000
    156       3.4803      1.00000
    157       3.5046      1.00000
    158       3.5368      1.00000
    159       3.6912      1.00000
    160       4.0792      0.00009
    161       4.3089      0.00000
    162       4.3292      0.00000
    163       4.3570      0.00000
    164       4.7600      0.00000
    165       4.7954      0.00000
    166       4.8620      0.00000
    167       5.0425      0.00000
    168       5.0894      0.00000
    169       5.1272      0.00000
    170       5.1570      0.00000
    171       5.1826      0.00000
    172       5.2244      0.00000
    173       5.2567      0.00000
    174       5.2665      0.00000
    175       5.3099      0.00000
    176       5.3492      0.00000
    177       5.3796      0.00000
    178       5.4010      0.00000
    179       5.4331      0.00000
    180       5.4513      0.00000
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    182       5.5594      0.00000
    183       5.6376      0.00000
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    188       5.9639      0.00000
    189       6.0103      0.00000
    190       6.1501      0.00000
    191       6.1766      0.00000
    192       6.2091      0.00000
    193       6.3361      0.00000
    194       6.3416      0.00000
    195       6.3584      0.00000
    196       6.4281      0.00000
    197       6.4486      0.00000
    198       6.4962      0.00000
    199       6.5012      0.00000
    200       6.5284      0.00000
    201       6.5918      0.00000
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    203       6.6605      0.00000
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    211       8.9521      0.00000
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    213       9.9451      0.00000
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    215      10.0388      0.00000
    216      10.0712      0.00000
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    218      10.1731      0.00000
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    220      10.2100      0.00000
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    222      10.3565      0.00000
    223      10.3915      0.00000
    224      10.4403      0.00000
    225      10.5823      0.00000
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    227      10.6426      0.00000
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    230      10.8874      0.00000
    231      10.9875      0.00000
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    233      11.0959      0.00000
    234      11.1007      0.00000
    235      11.2734      0.00000
    236      11.4092      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5651      1.00000
      2     -12.3947      1.00000
      3     -12.1607      1.00000
      4     -11.9921      1.00000
      5     -11.9068      1.00000
      6     -11.8523      1.00000
      7     -11.6750      1.00000
      8     -11.6385      1.00000
      9     -11.5062      1.00000
     10     -11.3904      1.00000
     11     -11.3806      1.00000
     12     -11.3295      1.00000
     13     -11.1796      1.00000
     14     -11.1295      1.00000
     15     -11.1157      1.00000
     16     -11.0686      1.00000
     17      -8.8582      1.00000
     18      -8.8490      1.00000
     19      -8.8119      1.00000
     20      -8.7790      1.00000
     21      -8.7421      1.00000
     22      -8.7180      1.00000
     23      -8.6808      1.00000
     24      -8.6288      1.00000
     25      -8.5511      1.00000
     26      -8.5449      1.00000
     27      -8.4926      1.00000
     28      -8.3383      1.00000
     29      -8.3055      1.00000
     30      -8.2621      1.00000
     31      -8.1558      1.00000
     32      -8.1329      1.00000
     33      -3.6661      1.00000
     34      -3.6560      1.00000
     35      -3.5838      1.00000
     36      -3.5457      1.00000
     37      -3.4519      1.00000
     38      -3.4267      1.00000
     39      -3.2905      1.00000
     40      -3.2578      1.00000
     41      -3.0731      1.00000
     42      -3.0367      1.00000
     43      -2.9929      1.00000
     44      -2.9463      1.00000
     45      -2.8457      1.00000
     46      -2.7971      1.00000
     47      -2.6876      1.00000
     48      -2.6740      1.00000
     49      -2.6141      1.00000
     50      -2.4872      1.00000
     51      -2.4835      1.00000
     52      -2.3243      1.00000
     53      -2.2209      1.00000
     54      -2.0703      1.00000
     55      -1.8382      1.00000
     56      -1.7640      1.00000
     57      -1.6029      1.00000
     58      -1.4732      1.00000
     59      -1.4124      1.00000
     60      -1.3742      1.00000
     61      -1.2226      1.00000
     62      -1.1769      1.00000
     63      -1.0880      1.00000
     64      -1.0755      1.00000
     65      -0.9892      1.00000
     66      -0.9078      1.00000
     67      -0.8017      1.00000
     68      -0.7639      1.00000
     69      -0.6596      1.00000
     70      -0.6428      1.00000
     71      -0.5645      1.00000
     72      -0.5592      1.00000
     73      -0.5375      1.00000
     74      -0.4974      1.00000
     75      -0.4014      1.00000
     76      -0.3554      1.00000
     77      -0.3272      1.00000
     78      -0.2472      1.00000
     79      -0.1355      1.00000
     80      -0.0905      1.00000
     81      -0.0709      1.00000
     82       0.0442      1.00000
     83       0.1704      1.00000
     84       0.2376      1.00000
     85       0.2737      1.00000
     86       0.2905      1.00000
     87       0.3575      1.00000
     88       0.3600      1.00000
     89       0.4177      1.00000
     90       0.4927      1.00000
     91       0.5641      1.00000
     92       0.5818      1.00000
     93       0.6253      1.00000
     94       0.6395      1.00000
     95       0.7128      1.00000
     96       0.7179      1.00000
     97       0.8061      1.00000
     98       0.8827      1.00000
     99       0.8981      1.00000
    100       0.9176      1.00000
    101       0.9377      1.00000
    102       0.9972      1.00000
    103       1.0333      1.00000
    104       1.0714      1.00000
    105       1.1342      1.00000
    106       1.3101      1.00000
    107       1.4188      1.00000
    108       1.4680      1.00000
    109       1.5815      1.00000
    110       1.5959      1.00000
    111       1.7597      1.00000
    112       1.7765      1.00000
    113       2.5438      1.00000
    114       2.5821      1.00000
    115       2.5929      1.00000
    116       2.6178      1.00000
    117       2.6507      1.00000
    118       2.6778      1.00000
    119       2.7008      1.00000
    120       2.7090      1.00000
    121       2.7249      1.00000
    122       2.7368      1.00000
    123       2.7609      1.00000
    124       2.7787      1.00000
    125       2.8260      1.00000
    126       2.8487      1.00000
    127       2.8759      1.00000
    128       2.8852      1.00000
    129       2.8949      1.00000
    130       2.9087      1.00000
    131       2.9179      1.00000
    132       2.9625      1.00000
    133       2.9769      1.00000
    134       2.9902      1.00000
    135       3.0240      1.00000
    136       3.0452      1.00000
    137       3.0563      1.00000
    138       3.0773      1.00000
    139       3.1135      1.00000
    140       3.1372      1.00000
    141       3.1572      1.00000
    142       3.1705      1.00000
    143       3.2107      1.00000
    144       3.2193      1.00000
    145       3.2422      1.00000
    146       3.2668      1.00000
    147       3.2814      1.00000
    148       3.2965      1.00000
    149       3.3299      1.00000
    150       3.3514      1.00000
    151       3.3717      1.00000
    152       3.3758      1.00000
    153       3.4074      1.00000
    154       3.4341      1.00000
    155       3.4377      1.00000
    156       3.4586      1.00000
    157       3.4879      1.00000
    158       3.5309      1.00000
    159       3.6190      1.00000
    160       4.0103      0.03616
    161       4.2406      0.00000
    162       4.2664      0.00000
    163       4.4143      0.00000
    164       4.7586      0.00000
    165       4.8318      0.00000
    166       4.9027      0.00000
    167       4.9930      0.00000
    168       5.0318      0.00000
    169       5.1365      0.00000
    170       5.1930      0.00000
    171       5.2227      0.00000
    172       5.2438      0.00000
    173       5.2524      0.00000
    174       5.2995      0.00000
    175       5.3127      0.00000
    176       5.3694      0.00000
    177       5.4429      0.00000
    178       5.4570      0.00000
    179       5.5056      0.00000
    180       5.5447      0.00000
    181       5.6058      0.00000
    182       5.6269      0.00000
    183       5.6955      0.00000
    184       5.7133      0.00000
    185       5.7768      0.00000
    186       5.8146      0.00000
    187       5.8548      0.00000
    188       5.8808      0.00000
    189       5.9990      0.00000
    190       6.0230      0.00000
    191       6.0424      0.00000
    192       6.0773      0.00000
    193       6.2013      0.00000
    194       6.2172      0.00000
    195       6.2870      0.00000
    196       6.3253      0.00000
    197       6.4052      0.00000
    198       6.4314      0.00000
    199       6.4483      0.00000
    200       6.4974      0.00000
    201       6.5266      0.00000
    202       6.6147      0.00000
    203       6.6223      0.00000
    204       6.7347      0.00000
    205       6.7477      0.00000
    206       6.7992      0.00000
    207       6.8411      0.00000
    208       6.9955      0.00000
    209       8.8251      0.00000
    210       8.8333      0.00000
    211       9.0000      0.00000
    212       9.0139      0.00000
    213       9.9399      0.00000
    214       9.9807      0.00000
    215      10.0357      0.00000
    216      10.1066      0.00000
    217      10.1712      0.00000
    218      10.2131      0.00000
    219      10.2438      0.00000
    220      10.2805      0.00000
    221      10.3004      0.00000
    222      10.4082      0.00000
    223      10.4818      0.00000
    224      10.4939      0.00000
    225      10.5481      0.00000
    226      10.6140      0.00000
    227      10.6391      0.00000
    228      10.7088      0.00000
    229      10.7501      0.00000
    230      10.8252      0.00000
    231      10.8833      0.00000
    232      10.9402      0.00000
    233      11.0072      0.00000
    234      11.0477      0.00000
    235      11.2204      0.00000
    236      11.2807      0.00000

 k-point    11 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2070      1.00000
      2     -12.0583      1.00000
      3     -11.8636      1.00000
      4     -11.7309      1.00000
      5     -11.7249      1.00000
      6     -11.6773      1.00000
      7     -11.6450      1.00000
      8     -11.6389      1.00000
      9     -11.5511      1.00000
     10     -11.5354      1.00000
     11     -11.5215      1.00000
     12     -11.4476      1.00000
     13     -11.2792      1.00000
     14     -11.2385      1.00000
     15     -11.2227      1.00000
     16     -11.1960      1.00000
     17      -9.0304      1.00000
     18      -9.0083      1.00000
     19      -8.9800      1.00000
     20      -8.9606      1.00000
     21      -8.8863      1.00000
     22      -8.8551      1.00000
     23      -8.8333      1.00000
     24      -8.7943      1.00000
     25      -8.7240      1.00000
     26      -8.6927      1.00000
     27      -8.6239      1.00000
     28      -8.5673      1.00000
     29      -8.4234      1.00000
     30      -8.3830      1.00000
     31      -8.3248      1.00000
     32      -8.3000      1.00000
     33      -3.7155      1.00000
     34      -3.6003      1.00000
     35      -3.5603      1.00000
     36      -3.3987      1.00000
     37      -3.3146      1.00000
     38      -3.2675      1.00000
     39      -3.2008      1.00000
     40      -3.1610      1.00000
     41      -3.0692      1.00000
     42      -2.9982      1.00000
     43      -2.9892      1.00000
     44      -2.9101      1.00000
     45      -2.7280      1.00000
     46      -2.6630      1.00000
     47      -2.6030      1.00000
     48      -2.5901      1.00000
     49      -2.3011      1.00000
     50      -2.2816      1.00000
     51      -2.1211      1.00000
     52      -1.9575      1.00000
     53      -1.9300      1.00000
     54      -1.8203      1.00000
     55      -1.7885      1.00000
     56      -1.7347      1.00000
     57      -1.7136      1.00000
     58      -1.6279      1.00000
     59      -1.6130      1.00000
     60      -1.5711      1.00000
     61      -1.4415      1.00000
     62      -1.2746      1.00000
     63      -1.1403      1.00000
     64      -1.0663      1.00000
     65      -0.9099      1.00000
     66      -0.8782      1.00000
     67      -0.8560      1.00000
     68      -0.8254      1.00000
     69      -0.7306      1.00000
     70      -0.7100      1.00000
     71      -0.6582      1.00000
     72      -0.6307      1.00000
     73      -0.5494      1.00000
     74      -0.5064      1.00000
     75      -0.4840      1.00000
     76      -0.4070      1.00000
     77      -0.3624      1.00000
     78      -0.3224      1.00000
     79      -0.2611      1.00000
     80      -0.1433      1.00000
     81       0.1113      1.00000
     82       0.1989      1.00000
     83       0.2739      1.00000
     84       0.3137      1.00000
     85       0.3980      1.00000
     86       0.4991      1.00000
     87       0.5677      1.00000
     88       0.6061      1.00000
     89       0.7215      1.00000
     90       0.7497      1.00000
     91       0.7918      1.00000
     92       0.8414      1.00000
     93       0.8605      1.00000
     94       0.9023      1.00000
     95       0.9544      1.00000
     96       1.0555      1.00000
     97       1.1050      1.00000
     98       1.1276      1.00000
     99       1.1589      1.00000
    100       1.1921      1.00000
    101       1.2126      1.00000
    102       1.2253      1.00000
    103       1.2700      1.00000
    104       1.3151      1.00000
    105       1.3550      1.00000
    106       1.4872      1.00000
    107       1.5771      1.00000
    108       1.5984      1.00000
    109       1.6526      1.00000
    110       1.6776      1.00000
    111       1.6907      1.00000
    112       1.7271      1.00000
    113       2.4704      1.00000
    114       2.4781      1.00000
    115       2.4937      1.00000
    116       2.5075      1.00000
    117       2.5678      1.00000
    118       2.5756      1.00000
    119       2.5960      1.00000
    120       2.6111      1.00000
    121       2.6284      1.00000
    122       2.6503      1.00000
    123       2.6626      1.00000
    124       2.6792      1.00000
    125       2.6964      1.00000
    126       2.7179      1.00000
    127       2.7240      1.00000
    128       2.7312      1.00000
    129       2.7646      1.00000
    130       2.7750      1.00000
    131       2.8001      1.00000
    132       2.8213      1.00000
    133       2.8500      1.00000
    134       2.8849      1.00000
    135       2.8909      1.00000
    136       2.9322      1.00000
    137       2.9742      1.00000
    138       2.9927      1.00000
    139       3.0336      1.00000
    140       3.0575      1.00000
    141       3.1183      1.00000
    142       3.1414      1.00000
    143       3.1574      1.00000
    144       3.1678      1.00000
    145       3.1914      1.00000
    146       3.2109      1.00000
    147       3.2209      1.00000
    148       3.2294      1.00000
    149       3.2442      1.00000
    150       3.2646      1.00000
    151       3.2890      1.00000
    152       3.2985      1.00000
    153       3.3153      1.00000
    154       3.3571      1.00000
    155       3.3821      1.00000
    156       3.4093      1.00000
    157       3.4209      1.00000
    158       3.4674      1.00000
    159       3.5239      1.00000
    160       3.8830      0.96434
    161       4.2527      0.00000
    162       4.3635      0.00000
    163       4.4629      0.00000
    164       4.8204      0.00000
    165       4.8825      0.00000
    166       4.9055      0.00000
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    168       5.0531      0.00000
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    170       5.0701      0.00000
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    175       5.3049      0.00000
    176       5.3348      0.00000
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    185       5.7446      0.00000
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    189       5.8611      0.00000
    190       5.8843      0.00000
    191       5.9111      0.00000
    192       5.9455      0.00000
    193       6.2662      0.00000
    194       6.3489      0.00000
    195       6.3992      0.00000
    196       6.4063      0.00000
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    198       6.4792      0.00000
    199       6.5284      0.00000
    200       6.5620      0.00000
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    202       6.6067      0.00000
    203       6.6219      0.00000
    204       6.6663      0.00000
    205       6.6966      0.00000
    206       6.7123      0.00000
    207       6.7620      0.00000
    208       6.8068      0.00000
    209       8.9113      0.00000
    210       8.9317      0.00000
    211       9.0331      0.00000
    212       9.0559      0.00000
    213      10.0337      0.00000
    214      10.0556      0.00000
    215      10.1678      0.00000
    216      10.1841      0.00000
    217      10.1951      0.00000
    218      10.2305      0.00000
    219      10.2772      0.00000
    220      10.4282      0.00000
    221      10.4540      0.00000
    222      10.5098      0.00000
    223      10.5490      0.00000
    224      10.6358      0.00000
    225      10.7277      0.00000
    226      10.7638      0.00000
    227      10.8399      0.00000
    228      10.8828      0.00000
    229      10.9786      0.00000
    230      11.0464      0.00000
    231      11.0546      0.00000
    232      11.0948      0.00000
    233      11.2055      0.00000
    234      11.2497      0.00000
    235      11.3091      0.00000
    236      11.4356      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.2069      1.00000
      2     -12.0577      1.00000
      3     -11.8626      1.00000
      4     -11.7308      1.00000
      5     -11.7247      1.00000
      6     -11.6761      1.00000
      7     -11.6449      1.00000
      8     -11.6389      1.00000
      9     -11.5521      1.00000
     10     -11.5365      1.00000
     11     -11.5221      1.00000
     12     -11.4478      1.00000
     13     -11.2797      1.00000
     14     -11.2400      1.00000
     15     -11.2226      1.00000
     16     -11.1962      1.00000
     17      -9.0354      1.00000
     18      -9.0081      1.00000
     19      -8.9803      1.00000
     20      -8.9447      1.00000
     21      -8.9158      1.00000
     22      -8.8506      1.00000
     23      -8.8144      1.00000
     24      -8.7879      1.00000
     25      -8.7478      1.00000
     26      -8.6838      1.00000
     27      -8.6098      1.00000
     28      -8.5736      1.00000
     29      -8.4172      1.00000
     30      -8.3827      1.00000
     31      -8.3318      1.00000
     32      -8.2999      1.00000
     33      -3.7137      1.00000
     34      -3.6053      1.00000
     35      -3.5533      1.00000
     36      -3.3999      1.00000
     37      -3.3183      1.00000
     38      -3.2710      1.00000
     39      -3.2037      1.00000
     40      -3.1619      1.00000
     41      -3.0716      1.00000
     42      -3.0054      1.00000
     43      -2.9881      1.00000
     44      -2.9123      1.00000
     45      -2.7335      1.00000
     46      -2.6596      1.00000
     47      -2.6020      1.00000
     48      -2.5869      1.00000
     49      -2.3097      1.00000
     50      -2.2799      1.00000
     51      -2.1192      1.00000
     52      -1.9602      1.00000
     53      -1.9279      1.00000
     54      -1.8219      1.00000
     55      -1.7866      1.00000
     56      -1.7328      1.00000
     57      -1.7135      1.00000
     58      -1.6136      1.00000
     59      -1.6070      1.00000
     60      -1.5638      1.00000
     61      -1.4409      1.00000
     62      -1.2879      1.00000
     63      -1.1373      1.00000
     64      -1.0761      1.00000
     65      -0.9154      1.00000
     66      -0.8801      1.00000
     67      -0.8574      1.00000
     68      -0.8265      1.00000
     69      -0.7314      1.00000
     70      -0.7040      1.00000
     71      -0.6594      1.00000
     72      -0.6326      1.00000
     73      -0.5489      1.00000
     74      -0.5042      1.00000
     75      -0.4671      1.00000
     76      -0.4076      1.00000
     77      -0.3600      1.00000
     78      -0.3169      1.00000
     79      -0.2530      1.00000
     80      -0.1177      1.00000
     81       0.0984      1.00000
     82       0.2097      1.00000
     83       0.2688      1.00000
     84       0.3163      1.00000
     85       0.4010      1.00000
     86       0.4633      1.00000
     87       0.5494      1.00000
     88       0.6368      1.00000
     89       0.7214      1.00000
     90       0.7402      1.00000
     91       0.7982      1.00000
     92       0.8273      1.00000
     93       0.8719      1.00000
     94       0.8951      1.00000
     95       0.9646      1.00000
     96       1.0574      1.00000
     97       1.0917      1.00000
     98       1.1211      1.00000
     99       1.1665      1.00000
    100       1.1957      1.00000
    101       1.2079      1.00000
    102       1.2275      1.00000
    103       1.2639      1.00000
    104       1.3160      1.00000
    105       1.3647      1.00000
    106       1.4820      1.00000
    107       1.5708      1.00000
    108       1.6145      1.00000
    109       1.6419      1.00000
    110       1.6707      1.00000
    111       1.6960      1.00000
    112       1.7320      1.00000
    113       2.4710      1.00000
    114       2.4868      1.00000
    115       2.5064      1.00000
    116       2.5157      1.00000
    117       2.5626      1.00000
    118       2.5753      1.00000
    119       2.5925      1.00000
    120       2.6069      1.00000
    121       2.6191      1.00000
    122       2.6455      1.00000
    123       2.6605      1.00000
    124       2.6761      1.00000
    125       2.6975      1.00000
    126       2.7079      1.00000
    127       2.7250      1.00000
    128       2.7330      1.00000
    129       2.7582      1.00000
    130       2.7720      1.00000
    131       2.7973      1.00000
    132       2.8196      1.00000
    133       2.8549      1.00000
    134       2.8740      1.00000
    135       2.9034      1.00000
    136       2.9355      1.00000
    137       2.9806      1.00000
    138       2.9995      1.00000
    139       3.0198      1.00000
    140       3.0557      1.00000
    141       3.1026      1.00000
    142       3.1388      1.00000
    143       3.1505      1.00000
    144       3.1719      1.00000
    145       3.1933      1.00000
    146       3.2059      1.00000
    147       3.2204      1.00000
    148       3.2229      1.00000
    149       3.2459      1.00000
    150       3.2637      1.00000
    151       3.2851      1.00000
    152       3.2940      1.00000
    153       3.3177      1.00000
    154       3.3601      1.00000
    155       3.3779      1.00000
    156       3.3986      1.00000
    157       3.4203      1.00000
    158       3.4676      1.00000
    159       3.5117      1.00000
    160       3.9642      0.31049
    161       4.2527      0.00000
    162       4.4235      0.00000
    163       4.4630      0.00000
    164       4.7427      0.00000
    165       4.8846      0.00000
    166       4.8977      0.00000
    167       5.0090      0.00000
    168       5.0519      0.00000
    169       5.0561      0.00000
    170       5.0763      0.00000
    171       5.1605      0.00000
    172       5.1846      0.00000
    173       5.2295      0.00000
    174       5.2514      0.00000
    175       5.3105      0.00000
    176       5.3347      0.00000
    177       5.3627      0.00000
    178       5.4056      0.00000
    179       5.4488      0.00000
    180       5.4774      0.00000
    181       5.5688      0.00000
    182       5.5966      0.00000
    183       5.6581      0.00000
    184       5.6917      0.00000
    185       5.7384      0.00000
    186       5.7756      0.00000
    187       5.8011      0.00000
    188       5.8256      0.00000
    189       5.8586      0.00000
    190       5.8989      0.00000
    191       5.9108      0.00000
    192       5.9412      0.00000
    193       6.2705      0.00000
    194       6.3394      0.00000
    195       6.4014      0.00000
    196       6.4134      0.00000
    197       6.4533      0.00000
    198       6.4971      0.00000
    199       6.5321      0.00000
    200       6.5619      0.00000
    201       6.5755      0.00000
    202       6.6047      0.00000
    203       6.6334      0.00000
    204       6.6496      0.00000
    205       6.6910      0.00000
    206       6.7021      0.00000
    207       6.7394      0.00000
    208       6.7904      0.00000
    209       8.9191      0.00000
    210       8.9317      0.00000
    211       9.0294      0.00000
    212       9.0334      0.00000
    213      10.0322      0.00000
    214      10.0584      0.00000
    215      10.1672      0.00000
    216      10.1781      0.00000
    217      10.1996      0.00000
    218      10.2309      0.00000
    219      10.2743      0.00000
    220      10.4297      0.00000
    221      10.4558      0.00000
    222      10.5139      0.00000
    223      10.5459      0.00000
    224      10.6265      0.00000
    225      10.7236      0.00000
    226      10.7701      0.00000
    227      10.8402      0.00000
    228      10.8877      0.00000
    229      10.9768      0.00000
    230      11.0434      0.00000
    231      11.0617      0.00000
    232      11.0956      0.00000
    233      11.2167      0.00000
    234      11.2419      0.00000
    235      11.3024      0.00000
    236      11.4383      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -12.5651      1.00000
      2     -12.3943      1.00000
      3     -12.1602      1.00000
      4     -11.9921      1.00000
      5     -11.9061      1.00000
      6     -11.8525      1.00000
      7     -11.6747      1.00000
      8     -11.6385      1.00000
      9     -11.5070      1.00000
     10     -11.3906      1.00000
     11     -11.3799      1.00000
     12     -11.3304      1.00000
     13     -11.1761      1.00000
     14     -11.1293      1.00000
     15     -11.1219      1.00000
     16     -11.0687      1.00000
     17      -8.8564      1.00000
     18      -8.8422      1.00000
     19      -8.8128      1.00000
     20      -8.8094      1.00000
     21      -8.7425      1.00000
     22      -8.7157      1.00000
     23      -8.6670      1.00000
     24      -8.6320      1.00000
     25      -8.5492      1.00000
     26      -8.5291      1.00000
     27      -8.4937      1.00000
     28      -8.3371      1.00000
     29      -8.2900      1.00000
     30      -8.2620      1.00000
     31      -8.1730      1.00000
     32      -8.1329      1.00000
     33      -3.6679      1.00000
     34      -3.6520      1.00000
     35      -3.5833      1.00000
     36      -3.5500      1.00000
     37      -3.4485      1.00000
     38      -3.4295      1.00000
     39      -3.2989      1.00000
     40      -3.2613      1.00000
     41      -3.0689      1.00000
     42      -3.0479      1.00000
     43      -2.9999      1.00000
     44      -2.9473      1.00000
     45      -2.8437      1.00000
     46      -2.7988      1.00000
     47      -2.6911      1.00000
     48      -2.6741      1.00000
     49      -2.6204      1.00000
     50      -2.4873      1.00000
     51      -2.4829      1.00000
     52      -2.3284      1.00000
     53      -2.2112      1.00000
     54      -2.0738      1.00000
     55      -1.8245      1.00000
     56      -1.7670      1.00000
     57      -1.6032      1.00000
     58      -1.4754      1.00000
     59      -1.4255      1.00000
     60      -1.3719      1.00000
     61      -1.2119      1.00000
     62      -1.1781      1.00000
     63      -1.0790      1.00000
     64      -1.0668      1.00000
     65      -0.9835      1.00000
     66      -0.8967      1.00000
     67      -0.7932      1.00000
     68      -0.7539      1.00000
     69      -0.6620      1.00000
     70      -0.6339      1.00000
     71      -0.5698      1.00000
     72      -0.5557      1.00000
     73      -0.5390      1.00000
     74      -0.5022      1.00000
     75      -0.4030      1.00000
     76      -0.3563      1.00000
     77      -0.3226      1.00000
     78      -0.2298      1.00000
     79      -0.1309      1.00000
     80      -0.0812      1.00000
     81      -0.0527      1.00000
     82       0.0282      1.00000
     83       0.1658      1.00000
     84       0.2334      1.00000
     85       0.2678      1.00000
     86       0.2871      1.00000
     87       0.3170      1.00000
     88       0.3654      1.00000
     89       0.4153      1.00000
     90       0.4880      1.00000
     91       0.5402      1.00000
     92       0.5755      1.00000
     93       0.6201      1.00000
     94       0.6380      1.00000
     95       0.7064      1.00000
     96       0.7125      1.00000
     97       0.8051      1.00000
     98       0.8850      1.00000
     99       0.8964      1.00000
    100       0.9225      1.00000
    101       0.9475      1.00000
    102       1.0022      1.00000
    103       1.0424      1.00000
    104       1.1005      1.00000
    105       1.1443      1.00000
    106       1.3363      1.00000
    107       1.4140      1.00000
    108       1.4566      1.00000
    109       1.5816      1.00000
    110       1.5910      1.00000
    111       1.7586      1.00000
    112       1.7770      1.00000
    113       2.5542      1.00000
    114       2.5843      1.00000
    115       2.6022      1.00000
    116       2.6241      1.00000
    117       2.6339      1.00000
    118       2.6764      1.00000
    119       2.6938      1.00000
    120       2.7060      1.00000
    121       2.7254      1.00000
    122       2.7355      1.00000
    123       2.7625      1.00000
    124       2.7849      1.00000
    125       2.8267      1.00000
    126       2.8371      1.00000
    127       2.8712      1.00000
    128       2.8820      1.00000
    129       2.8931      1.00000
    130       2.9134      1.00000
    131       2.9190      1.00000
    132       2.9622      1.00000
    133       2.9804      1.00000
    134       3.0036      1.00000
    135       3.0208      1.00000
    136       3.0291      1.00000
    137       3.0540      1.00000
    138       3.0818      1.00000
    139       3.0969      1.00000
    140       3.1215      1.00000
    141       3.1485      1.00000
    142       3.1608      1.00000
    143       3.1733      1.00000
    144       3.2068      1.00000
    145       3.2215      1.00000
    146       3.2364      1.00000
    147       3.2641      1.00000
    148       3.3058      1.00000
    149       3.3397      1.00000
    150       3.3506      1.00000
    151       3.3699      1.00000
    152       3.3812      1.00000
    153       3.4054      1.00000
    154       3.4339      1.00000
    155       3.4419      1.00000
    156       3.4660      1.00000
    157       3.4881      1.00000
    158       3.5309      1.00000
    159       3.6583      1.00000
    160       4.0881      0.00003
    161       4.2405      0.00000
    162       4.3730      0.00000
    163       4.4145      0.00000
    164       4.7148      0.00000
    165       4.8224      0.00000
    166       4.8609      0.00000
    167       4.9765      0.00000
    168       5.0338      0.00000
    169       5.1395      0.00000
    170       5.1996      0.00000
    171       5.2177      0.00000
    172       5.2454      0.00000
    173       5.2609      0.00000
    174       5.2795      0.00000
    175       5.3259      0.00000
    176       5.3681      0.00000
    177       5.4395      0.00000
    178       5.4696      0.00000
    179       5.5101      0.00000
    180       5.5186      0.00000
    181       5.5970      0.00000
    182       5.6152      0.00000
    183       5.6916      0.00000
    184       5.7286      0.00000
    185       5.7762      0.00000
    186       5.7881      0.00000
    187       5.8625      0.00000
    188       5.9054      0.00000
    189       6.0070      0.00000
    190       6.0174      0.00000
    191       6.0431      0.00000
    192       6.1082      0.00000
    193       6.2055      0.00000
    194       6.2255      0.00000
    195       6.2896      0.00000
    196       6.3465      0.00000
    197       6.4133      0.00000
    198       6.4248      0.00000
    199       6.4510      0.00000
    200       6.4997      0.00000
    201       6.5307      0.00000
    202       6.6050      0.00000
    203       6.6257      0.00000
    204       6.7151      0.00000
    205       6.7323      0.00000
    206       6.7737      0.00000
    207       6.8341      0.00000
    208       6.9982      0.00000
    209       8.8263      0.00000
    210       8.8333      0.00000
    211       8.9919      0.00000
    212       8.9999      0.00000
    213       9.9399      0.00000
    214       9.9802      0.00000
    215      10.0304      0.00000
    216      10.1049      0.00000
    217      10.1839      0.00000
    218      10.2137      0.00000
    219      10.2461      0.00000
    220      10.2834      0.00000
    221      10.3030      0.00000
    222      10.4033      0.00000
    223      10.4807      0.00000
    224      10.4913      0.00000
    225      10.5457      0.00000
    226      10.6191      0.00000
    227      10.6469      0.00000
    228      10.7139      0.00000
    229      10.7444      0.00000
    230      10.8334      0.00000
    231      10.8871      0.00000
    232      10.9350      0.00000
    233      11.0061      0.00000
    234      11.0669      0.00000
    235      11.2288      0.00000
    236      11.2667      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -5.960  -0.061  -0.028  -0.033  -0.055  -0.538   0.017   0.008
 -0.061  -5.935  -0.060   0.061  -0.003   0.017  -0.543   0.017
 -0.028  -0.060  -6.009   0.023   0.002   0.008   0.017  -0.522
 -0.033   0.061   0.023  -5.953  -0.050   0.009  -0.018  -0.007
 -0.055  -0.003   0.002  -0.050  -6.012   0.016   0.001   0.000
 -0.538   0.017   0.008   0.009   0.016   0.890  -0.005  -0.002
  0.017  -0.543   0.017  -0.018   0.001  -0.005   0.891  -0.005
  0.008   0.017  -0.522  -0.007   0.000  -0.002  -0.005   0.884
  0.009  -0.018  -0.007  -0.540   0.014  -0.003   0.005   0.003
  0.016   0.001   0.000   0.014  -0.523  -0.005  -0.001  -0.000
 -0.014   0.009  -0.000   0.012  -0.001   0.004  -0.002  -0.000
  0.001  -0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000
  0.014   0.005   0.001  -0.000   0.004  -0.005  -0.001   0.000
 -0.000  -0.002   0.006   0.013   0.001   0.000   0.000  -0.002
  0.001  -0.000  -0.012   0.006   0.019  -0.001   0.000   0.004
 -0.002  -0.001  -0.002  -0.000  -0.005   0.001   0.000   0.000
 -0.000   0.003  -0.001  -0.001  -0.000  -0.000  -0.001   0.000
  0.001  -0.000   0.003  -0.002  -0.005  -0.000  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
 -6.043  -0.061  -0.012  -0.053  -0.060  -0.513   0.017   0.004
 -0.061  -6.072  -0.051   0.049  -0.029   0.017  -0.503   0.015
 -0.012  -0.051  -6.109   0.039   0.024   0.004   0.015  -0.492
 -0.053   0.049   0.039  -6.049  -0.065   0.015  -0.014  -0.011
 -0.060  -0.029   0.024  -0.065  -6.125   0.017   0.008  -0.006
 -0.513   0.017   0.004   0.015   0.017   0.882  -0.005  -0.001
  0.017  -0.503   0.015  -0.014   0.008  -0.005   0.879  -0.005
  0.004   0.015  -0.492  -0.011  -0.006  -0.001  -0.005   0.875
  0.015  -0.014  -0.011  -0.511   0.018  -0.004   0.004   0.004
  0.017   0.008  -0.006   0.018  -0.489  -0.005  -0.003   0.002
 -0.009   0.007   0.002   0.012  -0.000   0.003  -0.001  -0.001
  0.001  -0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000
  0.015   0.006   0.000   0.001   0.004  -0.005  -0.002   0.000
  0.001  -0.002   0.006   0.013   0.001  -0.000   0.000  -0.002
  0.002   0.001  -0.013   0.008   0.020  -0.001  -0.000   0.004
 -0.002  -0.001  -0.001  -0.000  -0.005   0.001   0.000   0.000
 -0.000   0.003  -0.001  -0.001  -0.001   0.000  -0.001   0.000
  0.001  -0.000   0.004  -0.003  -0.005  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.600  -0.095   0.063  -0.094  -0.266   0.157   0.053  -0.014   0.052   0.136  -0.018   0.018   0.028   0.006   0.066  -0.012
 -0.095   1.531  -0.178   0.106  -0.172   0.061   0.219   0.142  -0.089   0.104  -0.017   0.006   0.013   0.009   0.016  -0.003
  0.063  -0.178   1.317   0.230   0.046  -0.010   0.146   0.364  -0.150   0.025   0.040  -0.025  -0.019   0.005  -0.091   0.003
 -0.094   0.106   0.230   1.617  -0.091   0.043  -0.094  -0.148   0.165   0.027  -0.025   0.027   0.010   0.006   0.050  -0.001
 -0.266  -0.172   0.046  -0.091   1.286   0.139   0.107   0.037   0.031   0.321  -0.038   0.037   0.044   0.017   0.131   0.002
  0.157   0.061  -0.010   0.043   0.139   0.170   0.033  -0.001   0.031   0.108  -0.074   0.040   0.021   0.018   0.072  -0.003
  0.053   0.219   0.146  -0.094   0.107   0.033   0.190   0.109  -0.045   0.076   0.032  -0.015   0.011   0.010   0.016  -0.001
 -0.014   0.142   0.364  -0.148   0.037  -0.001   0.109   0.282  -0.114   0.023   0.037  -0.020  -0.006  -0.013  -0.058   0.001
  0.052  -0.089  -0.150   0.165   0.031   0.031  -0.045  -0.114   0.175   0.023   0.003   0.003   0.020   0.006   0.070  -0.002
  0.136   0.104   0.025   0.027   0.321   0.108   0.076   0.023   0.023   0.256  -0.056   0.031   0.044   0.026   0.089  -0.004
 -0.018  -0.017   0.040  -0.025  -0.038  -0.074   0.032   0.037   0.003  -0.056   1.158  -0.405   0.034   0.039   0.116  -0.004
  0.018   0.006  -0.025   0.027   0.037   0.040  -0.015  -0.020   0.003   0.031  -0.405   0.212  -0.009  -0.017  -0.041   0.002
  0.028   0.013  -0.019   0.010   0.044   0.021   0.011  -0.006   0.020   0.044   0.034  -0.009   0.240   0.004  -0.037  -0.021
  0.006   0.009   0.005   0.006   0.017   0.018   0.010  -0.013   0.006   0.026   0.039  -0.017   0.004   0.254  -0.011  -0.001
  0.066   0.016  -0.091   0.050   0.131   0.072   0.016  -0.058   0.070   0.089   0.116  -0.041  -0.037  -0.011   0.151   0.003
 -0.012  -0.003   0.003  -0.001   0.002  -0.003  -0.001   0.001  -0.002  -0.004  -0.004   0.002  -0.021  -0.001   0.003   0.002
 -0.001  -0.005  -0.002  -0.010  -0.001  -0.002  -0.001   0.001  -0.001  -0.003  -0.004   0.002  -0.001  -0.021   0.001   0.000
 -0.009  -0.001   0.009  -0.005  -0.015  -0.008  -0.002   0.007  -0.008  -0.011  -0.014   0.007   0.003   0.001  -0.015  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.011   0.000   0.012  -0.016  -0.001   0.010  -0.005  -0.003   0.002  -0.003  -0.001  -0.003  -0.002   0.003   0.002   0.000
  0.000  -0.054   0.008  -0.011  -0.019   0.002   0.027  -0.003   0.004   0.008  -0.005  -0.000   0.003   0.001   0.007  -0.000
  0.012   0.008  -0.024   0.011   0.017  -0.003  -0.005   0.013  -0.002  -0.004   0.000  -0.001  -0.004  -0.002  -0.005  -0.000
 -0.016  -0.011   0.011  -0.021  -0.011   0.004   0.006  -0.001   0.013   0.003  -0.004  -0.002   0.004   0.001   0.006   0.000
 -0.001  -0.019   0.017  -0.011  -0.031  -0.001   0.002  -0.002   0.000   0.014   0.003  -0.000   0.000   0.003   0.003  -0.000
  0.010   0.002  -0.003   0.004  -0.001   0.001   0.001  -0.000   0.000   0.001  -0.001   0.000   0.000  -0.001   0.000  -0.000
 -0.005   0.027  -0.005   0.006   0.002   0.001   0.001   0.002  -0.002   0.001  -0.001   0.000  -0.001   0.001  -0.000  -0.000
 -0.003  -0.003   0.013  -0.001  -0.002  -0.000   0.002   0.003  -0.001  -0.000   0.001  -0.000   0.001   0.001  -0.000   0.000
  0.002   0.004  -0.002   0.013   0.000   0.000  -0.002  -0.001   0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000
 -0.003   0.008  -0.004   0.003   0.014   0.001   0.001  -0.000   0.000   0.003  -0.003   0.001  -0.000  -0.001   0.001  -0.000
 -0.001  -0.005   0.000  -0.004   0.003  -0.001  -0.001   0.001  -0.001  -0.003  -0.002  -0.006   0.000  -0.000  -0.002  -0.000
 -0.003  -0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.006   0.004  -0.000  -0.000  -0.001   0.000
 -0.002   0.003  -0.004   0.004   0.000   0.000  -0.001   0.001  -0.000  -0.000   0.000  -0.000   0.003  -0.002  -0.001  -0.000
  0.003   0.001  -0.002   0.001   0.003  -0.001   0.001   0.001  -0.000  -0.001  -0.000  -0.000  -0.002   0.000  -0.001   0.000
  0.002   0.007  -0.005   0.006   0.003   0.000  -0.000  -0.000  -0.000   0.001  -0.002  -0.001  -0.001  -0.001  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000


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



 DIPCOR: dipole corrections for dipol
 direction  3 min pos   254,
 dipolmoment          62.542710      0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]     -2567.704293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction          368.384574 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)

 
  *************** adding dipol energy to TOTEN NOW **************** 
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.414   0.541   6.494   7.448
  2        0.403   0.530   6.368   7.300
  3        0.415   0.605   6.480   7.500
  4        0.416   0.604   6.487   7.507
  5        0.417   0.613   6.484   7.515
  6        0.418   0.613   6.485   7.516
  7        0.417   0.612   6.478   7.507
  8        0.417   0.612   6.478   7.507
  9        0.417   0.612   6.470   7.499
 10        0.417   0.612   6.470   7.499
 11        0.417   0.613   6.487   7.518
 12        0.417   0.613   6.487   7.518
 13        0.413   0.596   6.470   7.479
 14        0.413   0.596   6.470   7.479
 15        0.415   0.539   6.509   7.463
 16        0.415   0.538   6.509   7.463
 17        1.357   2.295   0.000   3.653
 18        1.359   2.293   0.000   3.651
 19        1.345   2.294   0.000   3.639
 20        1.345   2.295   0.000   3.640
 21        1.350   2.277   0.000   3.627
 22        1.355   2.293   0.000   3.648
 23        1.350   2.291   0.000   3.641
 24        1.349   2.293   0.000   3.641
 25        1.349   2.291   0.000   3.640
 26        1.348   2.292   0.000   3.641
 27        1.348   2.293   0.000   3.641
 28        1.348   2.293   0.000   3.641
 29        1.348   2.294   0.000   3.642
 30        1.348   2.294   0.000   3.642
 31        1.348   2.294   0.000   3.642
 32        1.348   2.294   0.000   3.642
 33        1.348   2.294   0.000   3.642
 34        1.348   2.294   0.000   3.642
 35        1.348   2.294   0.000   3.642
 36        1.348   2.294   0.000   3.642
 37        1.348   2.293   0.000   3.641
 38        1.348   2.293   0.000   3.641
 39        1.348   2.292   0.000   3.640
 40        1.348   2.292   0.000   3.640
 41        1.350   2.290   0.000   3.641
 42        1.350   2.290   0.000   3.641
 43        1.350   2.276   0.000   3.626
 44        1.350   2.276   0.000   3.626
 45        1.344   2.293   0.000   3.637
 46        1.344   2.293   0.000   3.637
 47        1.357   2.293   0.000   3.650
 48        1.357   2.293   0.000   3.650
------------------------------------------------
tot       49.823  82.778 103.625 236.226
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.003  -0.146  -0.143
  2        0.019   0.029   1.629   1.677
  3       -0.000   0.002   0.001   0.003
  4        0.000   0.003   0.028   0.031
  5       -0.000   0.000   0.003   0.003
  6        0.000  -0.000   0.007   0.006
  7       -0.000  -0.000  -0.001  -0.001
  8       -0.000  -0.000   0.000   0.000
  9       -0.000  -0.000   0.000   0.000
 10       -0.000  -0.000   0.000   0.000
 11        0.000   0.000  -0.000  -0.000
 12        0.000   0.000  -0.000  -0.000
 13        0.000   0.000  -0.001  -0.001
 14        0.000   0.000  -0.001  -0.001
 15        0.000   0.000  -0.001  -0.001
 16        0.000   0.000  -0.002  -0.002
 17       -0.001  -0.012   0.000  -0.012
 18        0.000  -0.015   0.000  -0.015
 19       -0.002  -0.020   0.000  -0.022
 20       -0.000  -0.012   0.000  -0.013
 21       -0.001   0.003   0.000   0.003
 22        0.009   0.012   0.000   0.021
 23        0.000   0.001   0.000   0.001
 24       -0.001  -0.002   0.000  -0.003
 25        0.000  -0.001   0.000  -0.000
 26       -0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000  -0.000
 29        0.000   0.000   0.000   0.000
 30        0.000  -0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000  -0.000
 34        0.000  -0.000   0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000   0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000   0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000  -0.001   0.000  -0.001
 48       -0.000  -0.001   0.000  -0.001
------------------------------------------------
tot        0.024  -0.009   1.516   1.530
 
    CHARGE:  cpu time    2.18: real time    2.19
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time   14.82: real time   14.87
    STRESS:  cpu time   41.54: real time   41.74
    FORCOR:  cpu time    0.37: real time    0.37
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   728.40765   728.40765   728.40765
  Ewald  ************ 90723.67590 90824.76900     4.08100     2.60457    -5.26008
  Hartree-94221.84255 96038.49754 96095.43600     0.89177     0.29449    -0.03812
  E(xc)   -1314.74969 -1313.28267 -1312.98439    -0.14934     0.12185    -0.11172
  Local  192034.81961************************    -5.14605    -1.74357     2.81407
  n-local  1835.46895  1842.81458  1845.02498    -1.00858     0.73156    -0.53366
  augment    46.66823    48.40626    47.24497     0.90589    -1.11061     1.22087
  Kinetic  3834.43721  3809.40561  3808.73837    -0.18367    -1.11808     2.74096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.60221   -13.20265    -9.38138    -0.60897    -0.21978     0.83232
  in kB     -14.34606   -22.01829   -15.64549    -1.01560    -0.36653     1.38808
  external pressure =      -17.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      960.70
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.430155000  0.000000000     0.000000000  0.184156806  0.000000000
     0.000000000  0.000000000  5.430155000     0.000000000  0.000000000  0.184156806
    32.580930000  0.000000000  0.000000000     0.030692801  0.000000000  0.000000000

  length of vectors
     5.430155000  5.430155000 32.580930000     0.184156806  0.184156806  0.030692801


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.230E+04 0.354E+02 0.245E+02   -.230E+04 -.338E+02 -.239E+02   -.308E+01 -.120E+01 -.368E+00   -.101E+00 -.820E-01 -.166E-01
   0.230E+04 -.367E+02 0.196E+02   -.229E+04 0.354E+02 -.190E+02   -.165E+01 0.908E+00 -.460E+00   -.185E+00 0.661E-01 -.858E-02
   0.164E+04 0.421E+01 0.395E+00   -.164E+04 -.416E+01 -.369E+00   -.121E+00 -.133E+00 -.862E-01   0.356E+00 0.414E-01 0.393E-01
   0.164E+04 -.429E+01 -.437E+01   -.164E+04 0.433E+01 0.453E+01   -.194E+00 -.790E-01 -.714E-01   0.348E+00 -.160E-01 -.864E-01
   0.982E+03 -.494E+00 -.680E+00   -.983E+03 0.513E+00 0.692E+00   -.584E-01 0.143E-01 0.791E-02   0.426E+00 -.111E-01 -.151E-01
   0.981E+03 0.438E+00 0.763E-01   -.982E+03 -.436E+00 -.846E-01   0.501E-01 0.260E-02 -.136E-01   0.397E+00 0.129E-01 0.972E-03
   0.327E+03 -.127E-01 0.204E-01   -.327E+03 0.180E-01 -.196E-01   -.104E-01 -.229E-02 -.119E-02   0.343E+00 -.578E-02 0.369E-02
   0.327E+03 0.123E-01 -.182E-01   -.327E+03 -.180E-01 0.131E-01   -.146E-01 -.771E-03 0.475E-02   0.344E+00 0.701E-02 0.175E-02
   -.327E+03 0.378E-01 0.608E-02   0.327E+03 -.363E-01 -.315E-02   -.583E-02 -.254E-02 -.887E-03   -.153E+00 0.189E-02 0.155E-02
   -.327E+03 -.369E-01 0.605E-02   0.327E+03 0.363E-01 -.459E-02   -.127E-02 0.201E-02 0.142E-02   -.155E+00 -.192E-02 0.117E-02
   -.982E+03 0.849E+00 -.383E+00   0.982E+03 -.875E+00 0.392E+00   0.977E-02 -.718E-02 0.160E-01   -.361E+00 0.159E-01 -.809E-02
   -.982E+03 -.849E+00 -.384E+00   0.982E+03 0.875E+00 0.393E+00   0.951E-02 0.710E-02 0.158E-01   -.361E+00 -.161E-01 -.751E-02
   -.164E+04 -.215E+01 -.146E+01   0.164E+04 0.217E+01 0.156E+01   0.209E+00 -.514E-01 -.198E+00   -.363E+00 0.167E-01 0.355E-02
   -.164E+04 0.215E+01 -.146E+01   0.164E+04 -.217E+01 0.156E+01   0.209E+00 0.513E-01 -.196E+00   -.363E+00 -.169E-01 0.129E-02
   -.230E+04 -.380E+02 0.244E+02   0.230E+04 0.364E+02 -.238E+02   0.328E+01 0.128E+01 -.314E+00   -.226E+00 0.241E-01 0.185E-01
   -.230E+04 0.380E+02 0.244E+02   0.230E+04 -.364E+02 -.239E+02   0.328E+01 -.128E+01 -.315E+00   -.227E+00 -.245E-01 0.185E-01
   0.181E+04 -.231E+02 -.128E+02   -.181E+04 0.220E+02 0.109E+02   0.472E+01 0.115E+01 0.149E+01   -.791E-01 -.152E+00 0.152E+00
   0.181E+04 0.226E+02 -.171E+02   -.181E+04 -.216E+02 0.152E+02   0.469E+01 -.677E+00 0.179E+01   -.685E-01 -.183E+00 -.198E+00
   0.162E+04 -.391E+01 -.538E+01   -.162E+04 0.610E+01 0.808E+01   -.250E+01 -.232E+01 -.244E+01   -.553E-01 0.220E+00 -.158E+00
   0.162E+04 0.106E+02 -.165E+01   -.162E+04 -.132E+02 0.395E+01   -.236E+01 0.242E+01 -.234E+01   0.445E-01 0.181E+00 0.155E+00
   0.133E+04 -.308E+01 -.542E+01   -.133E+04 0.507E+01 0.748E+01   0.119E+01 -.181E+01 -.190E+01   0.344E-01 -.109E+00 -.332E-01
   0.134E+04 -.143E+01 0.103E+01   -.134E+04 -.346E-01 0.635E+00   0.286E+01 0.146E+01 -.154E+01   0.385E+00 -.118E+00 0.518E-01
   0.111E+04 0.276E+01 0.114E+01   -.111E+04 -.432E+01 -.258E+01   -.132E+01 0.141E+01 0.144E+01   0.270E+00 0.501E-01 -.598E-01
   0.112E+04 -.231E+01 0.307E+01   -.111E+04 0.408E+01 -.491E+01   -.155E+01 -.177E+01 0.169E+01   0.341E+00 0.325E-01 0.828E-01
   0.852E+03 0.291E+01 0.206E+01   -.854E+03 -.475E+01 -.394E+01   0.165E+01 0.169E+01 0.180E+01   0.349E+00 -.117E-01 -.428E-01
   0.852E+03 -.274E+01 0.330E+01   -.854E+03 0.466E+01 -.521E+01   0.169E+01 -.176E+01 0.169E+01   0.291E+00 -.719E-02 0.289E-01
   0.621E+03 -.248E+01 -.252E+01   -.619E+03 0.433E+01 0.439E+01   -.173E+01 -.170E+01 -.171E+01   0.383E+00 -.114E-01 -.793E-02
   0.620E+03 0.239E+01 -.246E+01   -.619E+03 -.426E+01 0.428E+01   -.171E+01 0.170E+01 -.167E+01   0.364E+00 0.865E-02 -.168E-01
   0.361E+03 -.255E+01 -.254E+01   -.363E+03 0.439E+01 0.438E+01   0.168E+01 -.171E+01 -.172E+01   0.332E+00 0.353E-01 0.355E-01
   0.361E+03 0.256E+01 -.253E+01   -.363E+03 -.440E+01 0.437E+01   0.172E+01 0.171E+01 -.171E+01   0.324E+00 -.318E-01 0.363E-01
   0.130E+03 0.250E+01 0.250E+01   -.128E+03 -.437E+01 -.437E+01   -.173E+01 0.171E+01 0.171E+01   0.294E+00 -.754E-02 -.384E-02
   0.130E+03 -.251E+01 0.252E+01   -.128E+03 0.437E+01 -.438E+01   -.172E+01 -.171E+01 0.171E+01   0.287E+00 0.603E-02 -.662E-02
   -.130E+03 0.256E+01 0.256E+01   0.128E+03 -.436E+01 -.437E+01   0.170E+01 0.172E+01 0.172E+01   -.814E-02 -.671E-01 -.613E-01
   -.130E+03 -.255E+01 0.257E+01   0.128E+03 0.436E+01 -.437E+01   0.171E+01 -.172E+01 0.172E+01   -.626E-02 0.611E-01 -.682E-01
   -.361E+03 -.263E+01 -.258E+01   0.363E+03 0.441E+01 0.438E+01   -.169E+01 -.171E+01 -.172E+01   -.294E+00 0.877E-01 0.830E-01
   -.361E+03 0.262E+01 -.259E+01   0.363E+03 -.441E+01 0.438E+01   -.169E+01 0.171E+01 -.172E+01   -.293E+00 -.807E-01 0.896E-01
   -.620E+03 -.229E+01 -.245E+01   0.619E+03 0.418E+01 0.431E+01   0.172E+01 -.170E+01 -.168E+01   -.413E+00 -.466E-01 -.495E-01
   -.620E+03 0.229E+01 -.245E+01   0.619E+03 -.418E+01 0.431E+01   0.172E+01 0.170E+01 -.168E+01   -.407E+00 0.441E-01 -.480E-01
   -.852E+03 0.303E+01 0.259E+01   0.854E+03 -.498E+01 -.451E+01   -.173E+01 0.174E+01 0.171E+01   -.204E+00 0.396E-01 0.318E-01
   -.852E+03 -.302E+01 0.259E+01   0.854E+03 0.497E+01 -.451E+01   -.173E+01 -.174E+01 0.171E+01   -.200E+00 -.399E-01 0.325E-01
   -.111E+04 0.153E+01 0.203E+01   0.111E+04 -.294E+01 -.349E+01   0.132E+01 0.141E+01 0.142E+01   -.205E+00 -.594E-01 -.519E-01
   -.111E+04 -.154E+01 0.202E+01   0.111E+04 0.294E+01 -.348E+01   0.132E+01 -.142E+01 0.142E+01   -.205E+00 0.620E-01 -.497E-01
   -.133E+04 -.310E+01 -.405E+01   0.133E+04 0.497E+01 0.601E+01   -.114E+01 -.183E+01 -.191E+01   -.301E+00 0.470E-01 0.553E-01
   -.133E+04 0.309E+01 -.405E+01   0.133E+04 -.496E+01 0.601E+01   -.114E+01 0.183E+01 -.191E+01   -.299E+00 -.494E-01 0.515E-01
   -.162E+04 -.707E+01 -.286E+01   0.162E+04 0.951E+01 0.562E+01   0.240E+01 -.232E+01 -.254E+01   -.277E+00 -.322E-01 -.409E-01
   -.162E+04 0.704E+01 -.288E+01   0.162E+04 -.948E+01 0.564E+01   0.240E+01 0.232E+01 -.253E+01   -.279E+00 0.339E-01 -.418E-01
   -.181E+04 -.230E+02 -.160E+02   0.182E+04 0.216E+02 0.139E+02   -.467E+01 0.112E+01 0.172E+01   -.110E+00 0.302E-01 0.210E-02
   -.181E+04 0.230E+02 -.160E+02   0.182E+04 -.216E+02 0.139E+02   -.467E+01 -.113E+01 0.172E+01   -.110E+00 -.310E-01 0.291E-02
 -----------------------------------------------------------------------------------------------
   -.287E+01 0.786E+00 0.628E+01   0.364E-11 0.675E-13 -.284E-13   0.330E+01 -.693E+00 -.623E+01   -.397E+00 -.877E-01 -.981E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.86309      0.02459      2.74867         0.431603      0.331167      0.190487
      6.81023      2.69710      0.01756         0.299173     -0.245605      0.088408
      9.50818     -0.00486     -0.00264        -0.000387     -0.046470     -0.020016
      9.50660      2.71099      2.71890        -0.019265     -0.053889      0.007173
     12.21785      0.00000      2.71508        -0.043247      0.021258      0.006063
     12.21785      2.71508      0.00000         0.072673      0.018272     -0.019899
     14.93292      0.00000      0.00000        -0.009323     -0.002869      0.004181
     14.93292      2.71508      2.71508        -0.005616      0.000453      0.002323
     17.64801      0.00000      2.71508         0.001663      0.000785      0.004528
     17.64801      2.71508      0.00000         0.003460     -0.000629      0.004987
     20.36308      0.00000      0.00000         0.015634     -0.017727      0.017991
     20.36308      2.71508      2.71508         0.015627      0.017611      0.017827
     23.07987      0.00056      2.71185         0.153038     -0.017233     -0.089252
     23.07997      2.71448     -0.00329         0.152666      0.017031     -0.088553
     25.71493     -0.02655      0.03470        -0.290547     -0.267289      0.264900
     25.71485      2.74164      2.74990        -0.288256      0.266960      0.262858
      6.14518      2.07381      2.07010        -0.114633     -0.142313     -0.273985
      6.14539      0.62999      4.76942        -0.086346      0.170164     -0.359024
      7.37712      3.35117      3.32766        -0.296062      0.091020      0.107791
      7.37964      4.82035      0.63359        -0.319005      0.023970      0.111991
      8.85471      0.62674      3.34286         0.085375      0.070443      0.121003
      8.90223      2.07747      0.64364         0.205137     -0.128957      0.177715
     10.13772      4.79752      2.08071         0.115099     -0.092369     -0.050078
     10.13587      3.34396      4.80254         0.058236      0.027805     -0.059866
     11.59304      2.09027      2.09027        -0.138149     -0.157144     -0.134974
     11.59304      0.62480      4.80535        -0.166840      0.145596     -0.184836
     12.84265      3.33988      3.33988         0.172619      0.134259      0.154623
     12.84265      4.80535      0.62480         0.191963     -0.155003      0.133180
     14.30811      0.62480      3.33988        -0.134224      0.157024      0.160655
     14.30811      2.09027      0.62480        -0.143847     -0.162528      0.163320
     15.55772      4.80535      2.09027         0.159583     -0.157872     -0.158406
     15.55772      3.33988      4.80535         0.156790      0.155610     -0.154971
     17.02321      2.09027      2.09027        -0.157068     -0.156177     -0.156394
     17.02321      0.62480      4.80535        -0.156618      0.156554     -0.156976
     18.27282      3.33988      3.33988         0.140815      0.156204      0.157417
     18.27282      4.80535      0.62480         0.140485     -0.156653      0.156654
     19.73828      0.62480      3.33988        -0.172353      0.145141      0.136974
     19.73828      2.09027      0.62480        -0.172592     -0.145281      0.136771
     20.98789      4.80535      2.09027         0.205939     -0.171800     -0.179932
     20.98789      3.33988      4.80535         0.206265      0.171222     -0.180048
     22.44394      2.08307      2.08224        -0.065784     -0.053458     -0.087613
     22.44395      0.63198      4.79735        -0.065772      0.052968     -0.087947
     23.73310      3.34157      3.34155        -0.115464      0.093148      0.103993
     23.73298      4.80357      0.62655        -0.113345     -0.092967      0.102554
     25.20563      0.62579      3.34843         0.183338      0.089054      0.182201
     25.20570      2.08919      0.63331         0.183211     -0.087121      0.183164
     26.42387      4.79270      2.05714        -0.137669     -0.209301     -0.359240
     26.42392      3.35282      4.77224        -0.137980      0.206936     -0.359722
 -----------------------------------------------------------------------------------
    total drift:                                0.042077      0.004655     -0.045063


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        83.57965717 eV

  energy  without entropy=       83.58812407  energy(sigma->0) =       83.58389062
 
 d Force = 0.3403035E+00[ 0.173E+00, 0.508E+00]  d Energy =-0.3679919E+03 0.368E+03
 d Force =-0.1798795E+03[-0.180E+03,-0.180E+03]  d Ewald  =-0.1798722E+03-0.729E-02


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


    POTLOK:  cpu time    0.39: real time    0.39


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.309E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.2864
 eigenvalue spectrum of G is  5.2864  5.2864


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


    WAVPRE:  cpu time    0.04: real time    0.04
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      21787.11 KBytes
  max/ min on nodes  :       3246.22       2537.70

    ORTHCH:  cpu time    6.70: real time    6.75
     LOOP+:  cpu time  493.57: real time  496.30


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


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   63.81: real time   64.85
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.18: real time    2.19
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   66.39: real time   67.45

 eigenvalue-minimisations  : 12968
 total energy-change (2. order) :-0.2952374E-01  (-0.9905256E+00)
 number of electron     319.9999979 magnetization       1.7996359
 augmentation part       40.6051232 magnetization       1.3030964

 Broyden mixing:
  rms(total) = 0.98053E-01    rms(broyden)= 0.97645E-01
  rms(prec ) = 0.99719E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78682.88420519
  -Hartree energ DENC   =    -98019.46889663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.23573125
  PAW double counting   =     12069.19559026   -12099.94432825
  entropy T*S    EENTRO =        -0.00815185
  eigenvalues    EBANDS =      -485.87851132
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.83406242 eV

  energy without entropy =     -284.82591056  energy(sigma->0) =     -284.82998649


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




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


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   11.03: real time   11.06
  RMM-DIIS:  cpu time   36.68: real time   36.79
    ORTHCH:  cpu time    1.96: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.20: real time    2.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   52.29: real time   52.45

 eigenvalue-minimisations  : 12288
 total energy-change (2. order) :-0.5044342E-01  (-0.2859503E-01)
 number of electron     319.9999979 magnetization       1.7967702
 augmentation part       40.8565332 magnetization       1.3525481

 Broyden mixing:
  rms(total) = 0.19615E+00    rms(broyden)= 0.19613E+00
  rms(prec ) = 0.20790E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2819
  0.2819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78682.88420519
  -Hartree energ DENC   =    -98022.12456333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.15752925
  PAW double counting   =     12069.70457592   -12100.02272560
  entropy T*S    EENTRO =        -0.00881843
  eigenvalues    EBANDS =      -483.62500778
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.88450584 eV

  energy without entropy =     -284.87568741  energy(sigma->0) =     -284.88009663


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




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


    POTLOK:  cpu time    0.45: real time    0.45
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.86: real time   11.24
  RMM-DIIS:  cpu time   37.05: real time   37.24
    ORTHCH:  cpu time    1.97: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.22: real time    2.23
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   52.59: real time   53.18

 eigenvalue-minimisations  : 13372
 total energy-change (2. order) : 0.1750864E-01  (-0.7017619E-02)
 number of electron     319.9999979 magnetization       1.7903639
 augmentation part       40.7075851 magnetization       1.2895730

 Broyden mixing:
  rms(total) = 0.10634E+00    rms(broyden)= 0.10633E+00
  rms(prec ) = 0.11188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4757
  0.7909  0.1605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78682.88420519
  -Hartree energ DENC   =    -98019.52723548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.18151402
  PAW double counting   =     12072.56449966   -12103.12425298
  entropy T*S    EENTRO =        -0.00836168
  eigenvalues    EBANDS =      -485.98766486
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.86699720 eV

  energy without entropy =     -284.85863552  energy(sigma->0) =     -284.86281636


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




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


    POTLOK:  cpu time    0.37: real time    0.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.85: real time   10.89
  RMM-DIIS:  cpu time   26.54: real time   26.64
    ORTHCH:  cpu time    1.97: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.19: real time    2.19
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.96: real time   42.12

 eigenvalue-minimisations  :  9909
 total energy-change (2. order) : 0.2174253E-03  (-0.1814886E-02)
 number of electron     319.9999979 magnetization       1.7853959
 augmentation part       40.5266461 magnetization       1.2971274

 Broyden mixing:
  rms(total) = 0.80987E-01    rms(broyden)= 0.80985E-01
  rms(prec ) = 0.84893E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5198
  1.0647  0.3431  0.1516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78682.88420519
  -Hartree energ DENC   =    -98021.03285131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.21872253
  PAW double counting   =     12077.35978988   -12108.31342535
  entropy T*S    EENTRO =        -0.00807751
  eigenvalues    EBANDS =      -484.12544212
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.86677977 eV

  energy without entropy =     -284.85870226  energy(sigma->0) =     -284.86274102


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




----------------------------------------- Iteration    4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.45: real time    0.45
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.84: real time   10.88
  RMM-DIIS:  cpu time   25.52: real time   25.61
    ORTHCH:  cpu time    1.96: real time    1.97
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.17: real time    2.18
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   40.98: real time   41.13

 eigenvalue-minimisations  :  9461
 total energy-change (2. order) : 0.1012302E-02  (-0.9862919E-03)
 number of electron     319.9999979 magnetization       1.7784765
 augmentation part       40.6672557 magnetization       1.3145316

 Broyden mixing:
  rms(total) = 0.65435E-01    rms(broyden)= 0.65431E-01
  rms(prec ) = 0.68377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  1.5582  0.5977  0.1484  0.1818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78682.88420519
  -Hartree energ DENC   =    -98020.93117693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.18996796
  PAW double counting   =     12075.90279659   -12106.67283467
  entropy T*S    EENTRO =        -0.00920916
  eigenvalues    EBANDS =      -484.37981538
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.86576747 eV

  energy without entropy =     -284.85655831  energy(sigma->0) =     -284.86116289


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




----------------------------------------- Iteration    4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.87: real time   10.93
  RMM-DIIS:  cpu time   24.72: real time   24.85
    ORTHCH:  cpu time    1.97: real time    1.98
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.19: real time    2.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   40.15: real time   40.37

 eigenvalue-minimisations  :  9244
 total energy-change (2. order) :-0.2626418E-03  (-0.5962018E-03)
 number of electron     319.9999979 magnetization       1.7684831
 augmentation part       40.7662796 magnetization       1.2914832

 Broyden mixing:
  rms(total) = 0.44936E-01    rms(broyden)= 0.44935E-01
  rms(prec ) = 0.47120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  2.2159  0.7371  0.2922  0.1478  0.1878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78682.88420519
  -Hartree energ DENC   =    -98019.15224985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.15384787
  PAW double counting   =     12074.86243845   -12105.48919827
  entropy T*S    EENTRO =        -0.00851034
  eigenvalues    EBANDS =      -486.26686209
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.86603011 eV

  energy without entropy =     -284.85751977  energy(sigma->0) =     -284.86177494


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




----------------------------------------- Iteration    4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.93: real time   10.97
  RMM-DIIS:  cpu time   22.75: real time   22.83
    ORTHCH:  cpu time    1.96: real time    1.99
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    2.16: real time    2.17
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   38.21: real time   38.37

 eigenvalue-minimisations  :  8343
 total energy-change (2. order) : 0.1729619E-02  (-0.4148812E-03)
 number of electron     319.9999979 magnetization       1.7645483
 augmentation part       40.7010313 magnetization       1.3180187

 Broyden mixing:
  rms(total) = 0.59183E-01    rms(broyden)= 0.59178E-01
  rms(prec ) = 0.61680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  2.2956  0.7594  0.3337  0.2271  0.1488  0.1158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.40765498
  Ewald energy   TEWEN  =     78682.88420519
  -Hartree energ DENC   =    -98019.42414306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.16616069
  PAW double counting   =     12076.98546763   -12107.75275207
  entropy T*S    EENTRO =        -0.00971020
  eigenvalues    EBANDS =      -485.86382761
  atomic energy  EATOM  =     18369.74264395
  ---------------------------------------------------
  free energy    TOTEN  =      -284.86430050 eV

  energy without entropy =     -284.85459030  energy(sigma->0) =     -284.85944540


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




----------------------------------------- Iteration    4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.36: real time    0.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time   10.83: real time   10.87
