 vasp.4.6.27 26Jun05 complex 
 executed on             LinuxIFC date 2012.08.31  13:41:31
 serial version


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


 INCAR:
 POTCAR:   PAW_PBE Pt 05Jan2001                   
 POTCAR:   PAW_PBE C 08Apr2002                    
 POTCAR:   PAW_PBE Pt 05Jan2001                   
   VRHFIN =Pt: s1d9                                                             
   LEXCH  = PE                                                                  
   EATOM  =   729.1171 eV,   53.5886 Ry                                         
                                                                                
   TITEL  = PAW_PBE Pt 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.330    partial core radius                                     
   POMASS =  195.080; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  230.283; ENMIN  =  172.712 eV                                      
   RCLOC  =    1.896    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  358.966                                                            
   DEXC   =    -.039                                                            
   RMAX   =    3.038    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.590    radius for radial grids                                 
   QCUT   =   -4.114; QGAM   =    8.228    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.500                                                     
     2   .000     23  2.500                                                     
     0   .000     23  2.500                                                     
     0   .000     23  2.500                                                     
     1  -.200     23  2.500                                                     
     1  1.500     23  2.500                                                     
     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 C 08Apr2002                    
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =     .863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.266    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
   QCUT   =   -5.516; QGAM   =   11.032    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0   .000     23  1.200                                                     
     1   .000     23  1.500                                                     
     1  2.500     23  1.500                                                     
     2   .000      7  1.500                                                     
  local pseudopotential 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         = 15.12
 optimisation between [QCUT,QGAM] = [ 11.34, 28.57] = [ 36.00,228.61] Ry 
 Optimized for a Real-space Cutoff    1.41 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2     11    11.338     3.643    0.65E-05    0.36E-05    0.31E-06
   2     11    11.338    46.462    0.12E-03    0.24E-03    0.79E-05
   0     12    11.338    13.796    0.17E-04    0.31E-05    0.19E-06
   0     12    11.338    57.669    0.53E-04    0.56E-04    0.54E-05
   1     12    11.338     7.440    0.21E-04    0.40E-05    0.38E-06
   1     12    11.338    10.255    0.89E-04    0.25E-04    0.14E-05
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 11.31, 28.40] = [ 35.82,225.87] Ry 
 Optimized for a Real-space Cutoff    0.93 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.310     5.582    0.36E-04    0.13E-04    0.14E-07
   0      8    11.310    69.432    0.28E-03    0.21E-03    0.12E-06
   1      7    11.310     2.780    0.37E-04    0.49E-04    0.24E-07
   1      7    11.310     4.549    0.27E-03    0.38E-03    0.88E-07
 PAW_PBE Pt 05Jan2001                   :
 energy of atom  1       EATOM= -729.1171
 kinetic energy error for atom=    0.0039 (will be added to EATOM!!)
 PAW_PBE C 08Apr2002                    :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
 
 EXHCAR: internal setup
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 
 POSCAR: g55ptT                                  
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.467  0.533  0.612-  39 2.03  14 2.55  20 2.55  15 2.55
   2  0.000  1.000  0.498-  51 1.42  27 1.42  31 1.43
   3  1.000  0.200  0.498-  27 1.43  47 1.43  28 1.43
   4  1.000  0.400  0.498-  29 1.43  48 1.43  28 1.43
   5  0.000  0.600  0.498-  49 1.42  29 1.42  30 1.43
   6  0.000  0.800  0.499-  50 1.42  31 1.43  30 1.43
   7  0.200  1.000  0.499-  32 1.42  31 1.43  36 1.43
   8  0.200  0.200  0.500-  33 1.42  27 1.43  32 1.43
   9  0.200  0.400  0.500-  28 1.42  34 1.43  33 1.43
  10  0.200  0.600  0.500-  34 1.42  29 1.43  35 1.43
  11  0.200  0.800  0.499-  35 1.42  36 1.43  30 1.43
  12  0.400  1.000  0.498-  37 1.42  41 1.42  36 1.43
  13  0.400  0.200  0.500-  38 1.42  37 1.43  32 1.43
  14  0.399  0.398  0.507-  33 1.43  38 1.43  39 1.45   1 2.55
  15  0.399  0.601  0.507-  40 1.43  34 1.43  39 1.45   1 2.55
  16  0.400  0.800  0.500-  40 1.42  41 1.43  35 1.43
  17  0.600  0.000  0.498-  41 1.43  42 1.43  46 1.43
  18  0.600  0.200  0.498-  37 1.43  42 1.43  43 1.43
  19  0.600  0.400  0.500-  43 1.42  44 1.43  38 1.43
  20  0.602  0.601  0.507-  45 1.43  44 1.43  39 1.45   1 2.55
  21  0.600  0.800  0.500-  46 1.42  40 1.43  45 1.43
  22  0.800  0.000  0.498-  51 1.43  47 1.43  46 1.43
  23  0.800  0.200  0.497-  42 1.43  48 1.43  47 1.43
  24  0.800  0.400  0.498-  49 1.43  48 1.43  43 1.43
  25  0.800  0.600  0.500-  44 1.42  49 1.43  50 1.43
  26  0.800  0.800  0.500-  45 1.42  51 1.43  50 1.43
  27  0.066  0.133  0.498-   2 1.42   3 1.43   8 1.43
  28  0.067  0.333  0.498-   9 1.42   3 1.43   4 1.43
  29  0.066  0.533  0.498-   5 1.42   4 1.43  10 1.43
  30  0.067  0.733  0.499-  11 1.43   6 1.43   5 1.43
  31  0.067  0.933  0.499-   6 1.43   7 1.43   2 1.43
  32  0.267  0.133  0.500-   7 1.42  13 1.43   8 1.43
  33  0.266  0.332  0.502-   8 1.42  14 1.43   9 1.43
  34  0.266  0.533  0.502-  10 1.42  15 1.43   9 1.43
  35  0.267  0.733  0.500-  11 1.42  10 1.43  16 1.43
  36  0.267  0.933  0.499-  11 1.43   7 1.43  12 1.43
  37  0.467  0.133  0.498-  12 1.42  18 1.43  13 1.43
  38  0.467  0.332  0.502-  13 1.42  14 1.43  19 1.43
  39  0.467  0.533  0.511-  14 1.45  20 1.45  15 1.45   1 2.03
  40  0.467  0.734  0.502-  16 1.42  15 1.43  21 1.43
  41  0.467  0.934  0.498-  12 1.42  17 1.43  16 1.43
  42  0.667  0.133  0.497-  17 1.43  18 1.43  23 1.43
  43  0.667  0.333  0.498-  19 1.42  24 1.43  18 1.43
  44  0.668  0.533  0.502-  25 1.42  20 1.43  19 1.43
  45  0.668  0.734  0.502-  26 1.42  20 1.43  21 1.43
  46  0.667  0.933  0.498-  21 1.42  22 1.43  17 1.43
  47  0.867  0.133  0.497-   3 1.43  22 1.43  23 1.43
  48  0.867  0.333  0.497-   4 1.43  24 1.43  23 1.43
  49  0.867  0.533  0.498-   5 1.42  24 1.43  25 1.43
  50  0.867  0.733  0.500-   6 1.42  25 1.43  26 1.43
  51  0.867  0.934  0.498-   2 1.42  22 1.43  26 1.43
 
  LATTYP: Found a hexagonal cell.
 ALAT       =    12.3520395837
 C/A-ratio  =     1.6163596035
  
  Lattice vectors:
  
 A1 = (  12.3520469482,   0.0000001186,   0.0000000000)
 A2 = (  -6.1760300162,  10.6971816006,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  19.9653378038)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_3v.

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  6 trial space group operations
 (whereof  2 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_3v.

Analysis of constrained symmetry for selective dynamics:

 Subroutine DYNSYM returns: Found  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  6 trial space group operations
 (whereof  2 operations were pure point group operations)
 and found also     1 'primitive' translations


The constrained configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_3v.

Analysis of magnetic symmetry:

 Subroutine MAGSYM returns: Found  6 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  6 trial space group operations
 (whereof  2 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_3v.
 
 
 KPOINTS: K-Points                                

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      5 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      6.000000
  0.400000  0.000000  0.000000      6.000000
  0.200000  0.200000  0.000000      6.000000
  0.400000  0.200000  0.000000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.016192  0.009348  0.000000      6.000000
  0.032383  0.018697  0.000000      6.000000
  0.016192  0.028045  0.000000      6.000000
  0.032383  0.037393  0.000000      6.000000
 


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




 Dimension of arrays:
   k-Points           NKPTS =      5   number of bands    NBANDS=    157
   number of dos      NEDOS =    301   number of ions     NIONS =     51
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   5439   max aug-charges    IRDMAX=  12798
   dimension x,y,z NGX =    90 NGY =   90 NGZ =  150
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  224
   support grid    NGXF=   140 NGYF=  140 NGZF=  224
   ions per type =               1  50
 NGX,Y,Z   is equivalent  to a cutoff of  12.11, 12.11, 12.49 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  18.84, 18.84, 18.65 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    90 NGY =   90 NGZ =  146
 SYSTEM =  g55ptT                                  
 POSCAR =  g55ptT                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = high      medium, high low
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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  =  500.0 eV  36.75 Ry    6.06 a.u.  22.52 22.52 36.40*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   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   =   -0.00040  -0.00040
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      4    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  =   0.50    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=  -0.349E-26a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 195.08 12.01
  Ionic Valenz
   ZVAL   =  10.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =     210.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.10     timestep for ELM

  volume/ion in A,a.u.               =      51.73       349.07
  Fermi-wavevector in a.u.,eV,Ry     =   0.704238  6.747830  0.495952

 Second variation
   LSECVAR=     F    do a second variation
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   IDIPOL =      0    1-x, 2-y, 3-z
   LDIPOL =      F    correct potential



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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 performe sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           52
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.352046948  0.000000119  0.000000000     0.080958241  0.046741333  0.000000000
    -6.176030016 10.697181601  0.000000000    -0.000000001  0.093482567  0.000000000
     0.000000000  0.000000000 19.965337804     0.000000000  0.000000000  0.050086806

  length of vectors
    12.352046948 12.352046023 19.965337804     0.093482560  0.093482567  0.050086806


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.352046948  0.000000119  0.000000000     0.080958241  0.046741333  0.000000000
    -6.176030016 10.697181601  0.000000000    -0.000000001  0.093482567  0.000000000
     0.000000000  0.000000000 19.965337804     0.000000000  0.000000000  0.050086806

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       0.040
   0.01619165  0.00934827  0.00000000       0.240
   0.03238330  0.01869653  0.00000000       0.240
   0.01619165  0.02804478  0.00000000       0.240
   0.03238330  0.03739305  0.00000000       0.240
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.240
   0.40000000  0.00000000  0.00000000       0.240
   0.20000000  0.20000000  0.00000000       0.240
   0.40000000  0.20000000  0.00000000       0.240
 
 position of ions in fractional coordinates (direct lattice) 
   0.46666667  0.53333336  0.61237336
   0.00002868  0.99997132  0.49811386
   0.99997028  0.19988925  0.49763260
   0.99997028  0.40008103  0.49763260
   0.00002868  0.60005739  0.49811386
   0.00008786  0.80004394  0.49880032
   0.19995608  0.99991214  0.49880032
   0.19969129  0.19958637  0.49989389
   0.19965441  0.39982721  0.50044104
   0.19969129  0.60010495  0.49989389
   0.19995608  0.80004394  0.49880032
   0.39994264  0.99997132  0.49811386
   0.39989508  0.19958637  0.49989389
   0.39882319  0.39764637  0.50706804
   0.39882319  0.60117684  0.50706804
   0.39989508  0.80030872  0.49989389
   0.59991900  0.00002972  0.49763260
   0.59991900  0.19988925  0.49763260
   0.60017282  0.39982721  0.50044104
   0.60235366  0.60117684  0.50706804
   0.60017282  0.80034561  0.50044104
   0.80011076  0.00002972  0.49763260
   0.80000001  0.20000000  0.49683072
   0.80011076  0.40008103  0.49763260
   0.80041365  0.60010495  0.49989389
   0.80041365  0.80030872  0.49989389
   0.06645950  0.13314699  0.49824748
   0.06674620  0.33337311  0.49809473
   0.06645950  0.53331254  0.49824748
   0.06668188  0.73336377  0.49857511
   0.06668188  0.93331813  0.49857511
   0.26653496  0.13306989  0.49975025
   0.26576550  0.33242214  0.50226717
   0.26576550  0.53334338  0.50226717
   0.26653496  0.73346507  0.49975025
   0.26663626  0.93331813  0.49857511
   0.46668749  0.13314699  0.49824748
   0.46665665  0.33242214  0.50226717
   0.46666667  0.53333336  0.51083186
   0.46665665  0.73423453  0.50226717
   0.46668749  0.93354051  0.49824748
   0.66664554  0.13332277  0.49706239
   0.66662692  0.33337311  0.49809473
   0.66757789  0.53334338  0.50226717
   0.66757789  0.73423453  0.50226717
   0.66662692  0.93325380  0.49809473
   0.86667725  0.13332277  0.49706239
   0.86667725  0.33335449  0.49706239
   0.86685302  0.53331254  0.49824748
   0.86693012  0.73346507  0.49975025
   0.86685302  0.93354051  0.49824748
 
 position of ions in cartesian coordinates  (Angst):
   2.47040576  5.70516387 12.22624105
  -6.17549856 10.69687476  9.94501152
  11.11715777  2.13825176  9.93540294
   9.88076734  4.27973957  9.93540294
  -3.70561816  6.41892289  9.94501152
  -4.94001019  8.55821531  9.95871679
  -3.70562059 10.69624182  9.95871679
   1.23394484  2.13501164  9.98055041
  -0.00320421  4.27702429  9.99147433
  -1.23966995  6.41943166  9.98055041
  -2.47122856  8.55821534  9.95871679
  -1.23574262 10.69687481  9.94501152
   3.70687140  2.13501167  9.98055041
   2.47040683  4.25369547 10.12378470
   1.21339651  6.43089791 10.12378470
  -0.00320789  8.56104777  9.98055041
   7.41004405  0.00031803  9.93540294
   6.17570560  2.13825171  9.93540294
   4.94401802  4.27702434  9.99147433
   3.72741448  6.43089793 10.12378470
   2.47040438  8.56144236  9.99147433
   9.88282212  0.00031806  9.93540294
   8.64643168  2.13943645  9.91939319
   7.41209323  4.27973955  9.93540294
   6.18048076  6.41943173  9.98055041
   4.94401627  8.56104782  9.98055041
  -0.00140899  1.42429754  9.94767929
  -1.23447009  3.56615270  9.94462953
  -2.47284342  5.70494107  9.94767929
  -3.70561894  7.84492544  9.95422040
  -4.94054304  9.98387350  9.95422040
   2.47040865  1.42347286  9.97768260
   1.22969877  3.55598002 10.02793374
  -0.01119684  5.70527102 10.02793374
  -1.23764998  7.84600910  9.97768260
  -2.47069717  9.98387352  9.95422040
   4.94222601  1.42429759  9.94767929
   3.71111574  3.55598004 10.02793374
   2.47040576  5.70516387 10.19893061
   1.22951033  7.85424020 10.02793374
  -0.00102839  9.98625243  9.94767929
   7.41103158  1.42617791  9.92401858
   6.17528468  3.56615277  9.94462953
   4.95200873  5.70527107 10.02793374
   3.71129893  7.85424023 10.02793374
   2.47040351  9.98318550  9.94462953
   9.88183267  1.42617794  9.92401858
   8.64643073  3.56595364  9.92401858
   7.41365502  5.70494116  9.94767929
   6.17845925  7.84600917  9.97768260
   4.94183505  9.98625247  9.94767929
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:  66961
 k-point  2 :  0.20000.00000.0000  plane waves:  67029
 k-point  3 :  0.40000.00000.0000  plane waves:  66963
 k-point  4 :  0.20000.20000.0000  plane waves:  66955
 k-point  5 :  0.40000.20000.0000  plane waves:  66928

 maximum number of plane-waves:  67029
 maximal index in each direction: 
   IXMAX= 22   IYMAX= 22   IZMAX= 36
   IXMIN=-22   IYMIN=-22   IZMIN=-36

 NGX is ok and might be reduce to  90
 NGY is ok and might be reduce to  90
 NGZ is ok and might be reduce to 146
 For storing wavefunctions 1682.22 MBYTES are necessary
 For predicting wavefunctions  762.69 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 73
  (NGX  =140   NGY  =140   NGZ  =224)
 gives a total of 147825 points
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator         5223
 Maximum index for augmentation-charges        12222 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.128
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 4

    FEWALD:  VPU time    0.01: CPU time    0.01


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


    POTLOK:  VPU time    7.67: CPU time    7.67
    SETDIJ:  VPU time    0.28: CPU time    0.27
    EDDAV :  VPU time  844.86: CPU time  431.49
    DOS   :  VPU time   -0.02: CPU time   -0.02
    CHARGE:  VPU time   86.00: CPU time   44.38
    MIXING:  VPU time    0.17: CPU time    0.21
    ------------------------------------------
      LOOP:  VPU time  939.16: CPU time  484.16

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.4618338E+03  (-0.4100925E+02)
 number of electron  210.0000060 magnetization   -0.0000005
 augmentation part     8.0631561 magnetization    0.0000006

 Broyden mixing:
  rms(total) = 0.46181E-01    rms(broyden)= 0.46148E-01
  rms(prec ) = 0.54089E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33879.90587663
  -1/2 Hartree   DENC   =    -40813.48453269
  -V(xc)+E(xc)   XCENC  =       721.24901975
  PAW double counting   =      4050.42909063    -4087.05294310
  entropy T*S    EENTRO =         0.01239554
  eigenvalues    EBANDS =     -2392.08568674
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -461.83380634 eV

  energy without entropy =     -461.84620188  energy(sigma->0) =     -461.83793818


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




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


    POTLOK:  VPU time    8.78: CPU time    8.83
    SETDIJ:  VPU time    0.33: CPU time    0.32
    EDDAV :  VPU time 1106.63: CPU time  571.56
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   90.21: CPU time   46.60
    MIXING:  VPU time    0.19: CPU time    0.25
    ------------------------------------------
      LOOP:  VPU time 1206.26: CPU time  627.62

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.1125940E+01  (-0.1141992E+01)
 number of electron  210.0000061 magnetization   -0.0000007
 augmentation part     8.1030497 magnetization   -0.0002860

 Broyden mixing:
  rms(total) = 0.26265E-01    rms(broyden)= 0.26229E-01
  rms(prec ) = 0.28332E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  0.6758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33879.90587663
  -1/2 Hartree   DENC   =    -40809.49766694
  -V(xc)+E(xc)   XCENC  =       721.05498702
  PAW double counting   =      4050.02011824    -4086.33620973
  entropy T*S    EENTRO =         0.01494400
  eigenvalues    EBANDS =     -2397.31476921
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.95974634 eV

  energy without entropy =     -462.97469035  energy(sigma->0) =     -462.96472768


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




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


    POTLOK:  VPU time    8.76: CPU time    8.75
    SETDIJ:  VPU time    0.33: CPU time    0.33
    EDDAV :  VPU time 1308.29: CPU time  674.69
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   90.16: CPU time   46.59
    MIXING:  VPU time    0.19: CPU time    0.20
    ------------------------------------------
      LOOP:  VPU time 1407.83: CPU time  730.61

 eigenvalue-minimisations  :  4718
 total energy-change (2. order) :-0.3227022E-01  (-0.3317272E-01)
 number of electron  210.0000061 magnetization    0.0000340
 augmentation part     8.1097994 magnetization   -0.0001316

 Broyden mixing:
  rms(total) = 0.17740E-01    rms(broyden)= 0.17737E-01
  rms(prec ) = 0.18999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0830
  1.0830  1.0830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33879.90587663
  -1/2 Hartree   DENC   =    -40810.17061091
  -V(xc)+E(xc)   XCENC  =       721.10718116
  PAW double counting   =      4055.55388874    -4091.81714872
  entropy T*S    EENTRO =         0.01508204
  eigenvalues    EBANDS =     -2396.77925915
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.99201657 eV

  energy without entropy =     -463.00709860  energy(sigma->0) =     -462.99704391


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




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


    POTLOK:  VPU time    8.74: CPU time    8.74
    SETDIJ:  VPU time    0.33: CPU time    0.33
    EDDAV :  VPU time 1142.38: CPU time  590.87
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   89.34: CPU time   46.12
    MIXING:  VPU time    0.19: CPU time    0.20
    ------------------------------------------
      LOOP:  VPU time 1241.08: CPU time  646.32

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) :-0.3128479E-03  (-0.7324648E-03)
 number of electron  210.0000061 magnetization   -0.0000011
 augmentation part     8.1061731 magnetization    0.0002555

 Broyden mixing:
  rms(total) = 0.84242E-02    rms(broyden)= 0.84241E-02
  rms(prec ) = 0.94390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3157
  2.1104  1.0305  0.8061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33879.90587663
  -1/2 Hartree   DENC   =    -40810.51314121
  -V(xc)+E(xc)   XCENC  =       721.15800744
  PAW double counting   =      4062.08293136    -4098.28480763
  entropy T*S    EENTRO =         0.01515354
  eigenvalues    EBANDS =     -2396.54932320
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.99232941 eV

  energy without entropy =     -463.00748295  energy(sigma->0) =     -462.99738059


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




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


    POTLOK:  VPU time    8.78: CPU time    8.78
    SETDIJ:  VPU time    0.32: CPU time    0.32
    EDDAV :  VPU time 1010.90: CPU time  523.21
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time 1020.10: CPU time  532.36

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.5094927E-04  (-0.6810625E-04)
 number of electron  210.0000061 magnetization   -0.0000011
 augmentation part     8.1061731 magnetization    0.0002555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33879.90587663
  -1/2 Hartree   DENC   =    -40810.22742479
  -V(xc)+E(xc)   XCENC  =       721.19236211
  PAW double counting   =      4067.40185930    -4103.54760987
  entropy T*S    EENTRO =         0.01526342
  eigenvalues    EBANDS =     -2396.92557891
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.99227846 eV

  energy without entropy =     -463.00754188  energy(sigma->0) =     -462.99736627


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -57.6209       2 -58.0433       3 -58.0636       4 -58.0636       5 -58.0433
       6 -58.0362       7 -58.0361       8 -58.0493       9 -58.0941      10 -58.0493
      11 -58.0362      12 -58.0432      13 -58.0493      14 -58.4294      15 -58.4295
      16 -58.0493      17 -58.0636      18 -58.0636      19 -58.0941      20 -58.4295
      21 -58.0941      22 -58.0636      23 -58.0772      24 -58.0636      25 -58.0493
      26 -58.0493      27 -58.0350      28 -58.0577      29 -58.0350      30 -58.0098
      31 -58.0098      32 -58.0156      33 -58.0755      34 -58.0755      35 -58.0156
      36 -58.0098      37 -58.0350      38 -58.0755      39 -58.6903      40 -58.0755
      41 -58.0350      42 -58.0498      43 -58.0577      44 -58.0755      45 -58.0755
      46 -58.0578      47 -58.0498      48 -58.0498      49 -58.0350      50 -58.0156
      51 -58.0351
 
 
 
 E-fermi :  -2.5515     XC(G=0):  -2.2421     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1364      1.00000
      2     -21.3119      1.00000
      3     -21.1851      1.00000
      4     -21.1851      1.00000
      5     -21.1600      1.00000
      6     -21.1600      1.00000
      7     -21.1467      1.00000
      8     -19.4350      1.00000
      9     -19.3584      1.00000
     10     -19.3584      1.00000
     11     -19.3312      1.00000
     12     -19.3232      1.00000
     13     -19.3232      1.00000
     14     -18.5218      1.00000
     15     -18.4669      1.00000
     16     -18.4669      1.00000
     17     -18.4289      1.00000
     18     -18.4284      1.00000
     19     -18.4284      1.00000
     20     -16.3733      1.00000
     21     -16.3156      1.00000
     22     -16.3156      1.00000
     23     -16.2993      1.00000
     24     -16.2796      1.00000
     25     -16.2796      1.00000
     26     -15.3530      1.00000
     27     -15.3166      1.00000
     28     -15.3166      1.00000
     29     -15.2799      1.00000
     30     -15.2734      1.00000
     31     -15.2734      1.00000
     32     -14.0016      1.00000
     33     -13.9713      1.00000
     34     -13.9713      1.00000
     35     -13.9432      1.00000
     36     -13.9432      1.00000
     37     -13.9342      1.00000
     38     -11.6547      1.00000
     39     -11.6233      1.00000
     40     -11.6233      1.00000
     41     -11.5757      1.00000
     42     -11.5757      1.00000
     43     -11.5689      1.00000
     44     -11.4868      1.00000
     45     -11.4868      1.00000
     46     -11.4600      1.00000
     47     -11.4483      1.00000
     48     -11.4403      1.00000
     49     -11.4402      1.00000
     50     -10.3846      1.00000
     51     -10.1260      1.00000
     52     -10.1260      1.00000
     53     -10.1014      1.00000
     54     -10.0759      1.00000
     55     -10.0759      1.00000
     56     -10.0610      1.00000
     57      -9.5798      1.00000
     58      -9.1611      1.00000
     59      -9.1611      1.00000
     60      -9.0967      1.00000
     61      -9.0967      1.00000
     62      -9.0832      1.00000
     63      -8.8862      1.00000
     64      -8.8862      1.00000
     65      -8.8316      1.00000
     66      -8.8062      1.00000
     67      -8.8062      1.00000
     68      -8.7948      1.00000
     69      -8.7910      1.00000
     70      -8.7830      1.00000
     71      -8.7830      1.00000
     72      -8.7500      1.00000
     73      -8.7500      1.00000
     74      -8.7456      1.00000
     75      -7.5142      1.00000
     76      -7.2746      1.00000
     77      -7.2746      1.00000
     78      -7.1844      1.00000
     79      -7.1566      1.00000
     80      -7.1566      1.00000
     81      -7.1263      1.00000
     82      -7.0457      1.00000
     83      -7.0457      1.00000
     84      -6.9812      1.00000
     85      -6.9812      1.00000
     86      -6.9672      1.00000
     87      -6.4105      1.00000
     88      -6.2220      1.00000
     89      -6.2220      1.00000
     90      -6.0932      1.00000
     91      -6.0932      1.00000
     92      -6.0815      1.00000
     93      -5.6843      1.00000
     94      -5.6843      1.00000
     95      -4.9133      1.00000
     96      -4.4810      1.00000
     97      -4.4810      1.00000
     98      -4.1315      1.00000
     99      -4.1191      1.00000
    100      -4.1191      1.00000
    101      -3.8072      1.00000
    102      -3.8072      1.00000
    103      -3.6914      1.00000
    104      -3.3364      1.00000
    105      -3.3364      1.00000
    106      -2.3775     -0.00588
    107      -1.3360      0.00000
    108      -1.3056      0.00000
    109      -1.3056      0.00000
    110      -1.3026      0.00000
    111      -1.3026      0.00000
    112      -1.1285      0.00000
    113       0.4352      0.00000
    114       0.4352      0.00000
    115       0.4767      0.00000
    116       0.5346      0.00000
    117       0.5346      0.00000
    118       0.5446      0.00000
    119       0.8120      0.00000
    120       1.3891      0.00000
    121       1.3891      0.00000
    122       1.4608      0.00000
    123       1.7287      0.00000
    124       1.9401      0.00000
    125       1.9401      0.00000
    126       1.9638      0.00000
    127       2.0828      0.00000
    128       2.2192      0.00000
    129       2.2192      0.00000
    130       2.2525      0.00000
    131       2.2525      0.00000
    132       2.2578      0.00000
    133       2.2960      0.00000
    134       2.4680      0.00000
    135       2.4680      0.00000
    136       2.5685      0.00000
    137       2.7425      0.00000
    138       2.7425      0.00000
    139       2.7962      0.00000
    140       2.8794      0.00000
    141       3.0109      0.00000
    142       3.0109      0.00000
    143       3.0723      0.00000
    144       3.0723      0.00000
    145       3.0794      0.00000
    146       3.1215      0.00000
    147       3.5245      0.00000
    148       3.6070      0.00000
    149       3.6071      0.00000
    150       3.9823      0.00000
    151       3.9823      0.00000
    152       3.9943      0.00000
    153       4.0134      0.00000
    154       4.0134      0.00000
    155       4.0742      0.00000
    156       4.1204      0.00000
    157       4.3084      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0995      1.00000
      2     -21.5414      1.00000
      3     -21.3546      1.00000
      4     -21.3223      1.00000
      5     -20.9882      1.00000
      6     -20.9487      1.00000
      7     -20.7727      1.00000
      8     -19.8846      1.00000
      9     -19.8434      1.00000
     10     -19.3323      1.00000
     11     -19.3071      1.00000
     12     -19.1342      1.00000
     13     -18.8130      1.00000
     14     -18.7763      1.00000
     15     -18.7677      1.00000
     16     -18.7504      1.00000
     17     -18.0851      1.00000
     18     -18.0652      1.00000
     19     -17.7370      1.00000
     20     -16.7962      1.00000
     21     -16.7465      1.00000
     22     -16.6694      1.00000
     23     -16.6594      1.00000
     24     -16.1958      1.00000
     25     -16.1839      1.00000
     26     -15.3366      1.00000
     27     -15.3239      1.00000
     28     -14.9777      1.00000
     29     -14.9577      1.00000
     30     -14.9066      1.00000
     31     -14.8241      1.00000
     32     -14.7865      1.00000
     33     -14.4213      1.00000
     34     -14.4161      1.00000
     35     -13.4536      1.00000
     36     -13.4454      1.00000
     37     -12.9606      1.00000
     38     -12.3593      1.00000
     39     -12.3040      1.00000
     40     -12.1754      1.00000
     41     -12.1659      1.00000
     42     -11.8375      1.00000
     43     -11.8331      1.00000
     44     -11.4471      1.00000
     45     -11.4017      1.00000
     46     -10.9848      1.00000
     47     -10.9514      1.00000
     48     -10.7456      1.00000
     49     -10.7295      1.00000
     50     -10.6519      1.00000
     51     -10.6248      1.00000
     52     -10.3268      1.00000
     53      -9.8996      1.00000
     54      -9.8700      1.00000
     55      -9.8295      1.00000
     56      -9.6823      1.00000
     57      -9.4386      1.00000
     58      -9.4280      1.00000
     59      -9.3827      1.00000
     60      -9.3414      1.00000
     61      -9.2854      1.00000
     62      -9.2649      1.00000
     63      -9.0395      1.00000
     64      -9.0256      1.00000
     65      -8.9789      1.00000
     66      -8.9674      1.00000
     67      -8.8607      1.00000
     68      -8.8383      1.00000
     69      -8.8296      1.00000
     70      -8.6647      1.00000
     71      -8.5989      1.00000
     72      -8.3390      1.00000
     73      -8.3187      1.00000
     74      -7.8423      1.00000
     75      -7.8056      1.00000
     76      -7.6217      1.00000
     77      -7.5696      1.00000
     78      -7.5019      1.00000
     79      -7.4771      1.00000
     80      -7.1830      1.00000
     81      -7.0742      1.00000
     82      -7.0562      1.00000
     83      -7.0096      1.00000
     84      -6.8595      1.00000
     85      -6.7403      1.00000
     86      -6.6102      1.00000
     87      -6.4758      1.00000
     88      -6.4386      1.00000
     89      -6.3578      1.00000
     90      -5.8941      1.00000
     91      -5.8483      1.00000
     92      -5.8351      1.00000
     93      -5.7310      1.00000
     94      -5.5529      1.00000
     95      -5.0238      1.00000
     96      -4.6664      1.00000
     97      -4.5605      1.00000
     98      -4.4124      1.00000
     99      -4.2222      1.00000
    100      -4.0537      1.00000
    101      -3.8137      1.00000
    102      -3.7519      1.00000
    103      -3.6744      1.00000
    104      -3.3410      1.00000
    105      -3.3311      1.00000
    106      -2.3690     -0.01354
    107      -1.4890      0.00000
    108      -1.4195      0.00000
    109      -1.0700      0.00000
    110      -1.0428      0.00000
    111      -1.0174      0.00000
    112      -0.9328      0.00000
    113      -0.3344      0.00000
    114       0.0327      0.00000
    115       0.0550      0.00000
    116       0.8173      0.00000
    117       0.9276      0.00000
    118       0.9656      0.00000
    119       1.1881      0.00000
    120       1.3146      0.00000
    121       1.3893      0.00000
    122       1.4285      0.00000
    123       1.4899      0.00000
    124       1.5849      0.00000
    125       1.7482      0.00000
    126       1.8084      0.00000
    127       2.0179      0.00000
    128       2.0212      0.00000
    129       2.1108      0.00000
    130       2.1582      0.00000
    131       2.3852      0.00000
    132       2.4089      0.00000
    133       2.4382      0.00000
    134       2.4953      0.00000
    135       2.6429      0.00000
    136       2.7834      0.00000
    137       2.8314      0.00000
    138       2.8388      0.00000
    139       2.9178      0.00000
    140       2.9989      0.00000
    141       3.0273      0.00000
    142       3.0917      0.00000
    143       3.2006      0.00000
    144       3.2377      0.00000
    145       3.3403      0.00000
    146       3.3478      0.00000
    147       3.5006      0.00000
    148       3.5037      0.00000
    149       3.6058      0.00000
    150       3.7009      0.00000
    151       3.7288      0.00000
    152       3.8482      0.00000
    153       4.0231      0.00000
    154       4.0368      0.00000
    155       4.1464      0.00000
    156       4.1496      0.00000
    157       4.2198      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.9921      1.00000
      2     -21.7911      1.00000
      3     -21.4320      1.00000
      4     -21.3970      1.00000
      5     -20.6946      1.00000
      6     -20.6523      1.00000
      7     -20.3280      1.00000
      8     -20.2896      1.00000
      9     -20.2829      1.00000
     10     -19.7489      1.00000
     11     -19.2276      1.00000
     12     -19.2002      1.00000
     13     -19.0282      1.00000
     14     -19.0148      1.00000
     15     -18.1678      1.00000
     16     -18.1264      1.00000
     17     -17.6488      1.00000
     18     -17.6274      1.00000
     19     -17.4828      1.00000
     20     -17.4414      1.00000
     21     -17.1618      1.00000
     22     -17.1441      1.00000
     23     -17.0612      1.00000
     24     -16.1919      1.00000
     25     -16.1803      1.00000
     26     -15.6847      1.00000
     27     -15.1370      1.00000
     28     -15.1266      1.00000
     29     -14.8215      1.00000
     30     -14.8108      1.00000
     31     -14.5818      1.00000
     32     -14.5650      1.00000
     33     -14.0225      1.00000
     34     -13.9744      1.00000
     35     -13.1745      1.00000
     36     -13.1223      1.00000
     37     -12.9050      1.00000
     38     -12.8978      1.00000
     39     -12.7023      1.00000
     40     -12.6891      1.00000
     41     -12.3407      1.00000
     42     -12.3347      1.00000
     43     -11.9260      1.00000
     44     -11.3076      1.00000
     45     -11.2584      1.00000
     46     -11.0377      1.00000
     47     -11.0056      1.00000
     48     -10.8761      1.00000
     49     -10.4328      1.00000
     50     -10.3922      1.00000
     51     -10.2283      1.00000
     52     -10.0504      1.00000
     53     -10.0401      1.00000
     54      -9.9049      1.00000
     55      -9.8548      1.00000
     56      -9.8274      1.00000
     57      -9.5130      1.00000
     58      -9.5008      1.00000
     59      -9.4893      1.00000
     60      -9.4155      1.00000
     61      -9.4103      1.00000
     62      -9.3765      1.00000
     63      -9.0823      1.00000
     64      -9.0766      1.00000
     65      -9.0399      1.00000
     66      -8.7453      1.00000
     67      -8.6918      1.00000
     68      -8.6522      1.00000
     69      -8.5151      1.00000
     70      -8.3187      1.00000
     71      -8.2594      1.00000
     72      -8.1261      1.00000
     73      -8.1150      1.00000
     74      -8.0474      1.00000
     75      -8.0187      1.00000
     76      -7.9814      1.00000
     77      -7.9761      1.00000
     78      -7.9572      1.00000
     79      -7.5385      1.00000
     80      -7.1860      1.00000
     81      -7.0721      1.00000
     82      -7.0475      1.00000
     83      -6.9489      1.00000
     84      -6.9214      1.00000
     85      -6.7199      1.00000
     86      -6.6965      1.00000
     87      -6.3466      1.00000
     88      -6.2988      1.00000
     89      -6.0364      1.00000
     90      -6.0080      1.00000
     91      -5.7026      1.00000
     92      -5.5460      1.00000
     93      -5.4109      1.00000
     94      -5.3382      1.00000
     95      -5.0658      1.00000
     96      -5.0534      1.00000
     97      -4.9565      1.00000
     98      -4.9436      1.00000
     99      -4.2417      1.00000
    100      -4.0420      1.00000
    101      -3.8507      1.00000
    102      -3.6670      1.00000
    103      -3.6653      1.00000
    104      -3.3183      1.00000
    105      -3.3088      1.00000
    106      -2.3623     -0.01861
    107      -1.5800      0.00000
    108      -1.4958      0.00000
    109      -0.8567      0.00000
    110      -0.7566      0.00000
    111      -0.7124      0.00000
    112      -0.3853      0.00000
    113      -0.3713      0.00000
    114      -0.3376      0.00000
    115      -0.3095      0.00000
    116       0.4591      0.00000
    117       0.4894      0.00000
    118       0.8665      0.00000
    119       1.1803      0.00000
    120       1.1892      0.00000
    121       1.4006      0.00000
    122       1.5101      0.00000
    123       1.5724      0.00000
    124       1.7332      0.00000
    125       1.8210      0.00000
    126       1.8517      0.00000
    127       1.8980      0.00000
    128       2.0182      0.00000
    129       2.1540      0.00000
    130       2.1881      0.00000
    131       2.2794      0.00000
    132       2.5015      0.00000
    133       2.5552      0.00000
    134       2.6192      0.00000
    135       2.7313      0.00000
    136       2.7569      0.00000
    137       2.8253      0.00000
    138       2.9623      0.00000
    139       2.9941      0.00000
    140       3.1021      0.00000
    141       3.1776      0.00000
    142       3.3124      0.00000
    143       3.3251      0.00000
    144       3.4961      0.00000
    145       3.5221      0.00000
    146       3.5587      0.00000
    147       3.6231      0.00000
    148       3.6750      0.00000
    149       3.7516      0.00000
    150       3.7642      0.00000
    151       3.7906      0.00000
    152       3.8154      0.00000
    153       3.9381      0.00000
    154       3.9601      0.00000
    155       4.0655      0.00000
    156       4.0764      0.00000
    157       4.2471      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0268      1.00000
      2     -21.6736      1.00000
      3     -21.6090      1.00000
      4     -21.1000      1.00000
      5     -21.0604      1.00000
      6     -20.5525      1.00000
      7     -20.4912      1.00000
      8     -20.3386      1.00000
      9     -19.8072      1.00000
     10     -19.7734      1.00000
     11     -19.4378      1.00000
     12     -19.4041      1.00000
     13     -18.7292      1.00000
     14     -18.6930      1.00000
     15     -18.3693      1.00000
     16     -18.3340      1.00000
     17     -18.1784      1.00000
     18     -17.3941      1.00000
     19     -17.3566      1.00000
     20     -17.3290      1.00000
     21     -17.2998      1.00000
     22     -16.8593      1.00000
     23     -16.8152      1.00000
     24     -16.6879      1.00000
     25     -15.7318      1.00000
     26     -15.6423      1.00000
     27     -15.3214      1.00000
     28     -15.2898      1.00000
     29     -15.0041      1.00000
     30     -14.6030      1.00000
     31     -14.5471      1.00000
     32     -14.2995      1.00000
     33     -14.2612      1.00000
     34     -13.8863      1.00000
     35     -13.8828      1.00000
     36     -12.8940      1.00000
     37     -12.8120      1.00000
     38     -12.7522      1.00000
     39     -12.7402      1.00000
     40     -12.4502      1.00000
     41     -12.4172      1.00000
     42     -12.0566      1.00000
     43     -12.0353      1.00000
     44     -11.3636      1.00000
     45     -11.3590      1.00000
     46     -11.2882      1.00000
     47     -10.6679      1.00000
     48     -10.6487      1.00000
     49     -10.4098      1.00000
     50     -10.3319      1.00000
     51     -10.2854      1.00000
     52     -10.2248      1.00000
     53     -10.1887      1.00000
     54     -10.1571      1.00000
     55     -10.0792      1.00000
     56      -9.8110      1.00000
     57      -9.6281      1.00000
     58      -9.3406      1.00000
     59      -9.2762      1.00000
     60      -9.1748      1.00000
     61      -9.1569      1.00000
     62      -9.1369      1.00000
     63      -9.1014      1.00000
     64      -9.0811      1.00000
     65      -9.0032      1.00000
     66      -8.9054      1.00000
     67      -8.8606      1.00000
     68      -8.8342      1.00000
     69      -8.5903      1.00000
     70      -8.5814      1.00000
     71      -8.4977      1.00000
     72      -8.3212      1.00000
     73      -8.2014      1.00000
     74      -7.9302      1.00000
     75      -7.8950      1.00000
     76      -7.6779      1.00000
     77      -7.6126      1.00000
     78      -7.5533      1.00000
     79      -7.5151      1.00000
     80      -7.4381      1.00000
     81      -7.4190      1.00000
     82      -7.2145      1.00000
     83      -7.1037      1.00000
     84      -6.6561      1.00000
     85      -6.6344      1.00000
     86      -6.5607      1.00000
     87      -6.3490      1.00000
     88      -6.1479      1.00000
     89      -6.1033      1.00000
     90      -6.0215      1.00000
     91      -5.9321      1.00000
     92      -5.8039      1.00000
     93      -5.4577      1.00000
     94      -5.2888      1.00000
     95      -5.1191      1.00000
     96      -4.9517      1.00000
     97      -4.8802      1.00000
     98      -4.4921      1.00000
     99      -4.4808      1.00000
    100      -4.0337      1.00000
    101      -3.8480      1.00000
    102      -3.8007      1.00000
    103      -3.5844      1.00000
    104      -3.3921      1.00000
    105      -3.1366      1.00014
    106      -2.3744     -0.00883
    107      -1.8601     -0.00001
    108      -1.0209      0.00000
    109      -0.9575      0.00000
    110      -0.9113      0.00000
    111      -0.6708      0.00000
    112      -0.6388      0.00000
    113      -0.5321      0.00000
    114      -0.5152      0.00000
    115       0.4084      0.00000
    116       0.4870      0.00000
    117       0.5535      0.00000
    118       0.8527      0.00000
    119       1.1072      0.00000
    120       1.1371      0.00000
    121       1.2246      0.00000
    122       1.3390      0.00000
    123       1.6814      0.00000
    124       1.6901      0.00000
    125       1.7696      0.00000
    126       1.9021      0.00000
    127       2.0294      0.00000
    128       2.0772      0.00000
    129       2.1338      0.00000
    130       2.3096      0.00000
    131       2.3436      0.00000
    132       2.4361      0.00000
    133       2.5979      0.00000
    134       2.6119      0.00000
    135       2.7457      0.00000
    136       2.8388      0.00000
    137       2.8600      0.00000
    138       2.8747      0.00000
    139       2.8882      0.00000
    140       3.1214      0.00000
    141       3.1776      0.00000
    142       3.2394      0.00000
    143       3.2550      0.00000
    144       3.3193      0.00000
    145       3.3862      0.00000
    146       3.4623      0.00000
    147       3.5133      0.00000
    148       3.6337      0.00000
    149       3.6529      0.00000
    150       3.8131      0.00000
    151       3.8345      0.00000
    152       3.8979      0.00000
    153       3.9760      0.00000
    154       4.0060      0.00000
    155       4.0633      0.00000
    156       4.0655      0.00000
    157       4.2110      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.9148      1.00000
      2     -21.8344      1.00000
      3     -21.6712      1.00000
      4     -21.1187      1.00000
      5     -20.7653      1.00000
      6     -20.7263      1.00000
      7     -20.2174      1.00000
      8     -20.1741      1.00000
      9     -20.0134      1.00000
     10     -19.9899      1.00000
     11     -19.6697      1.00000
     12     -19.6106      1.00000
     13     -18.5998      1.00000
     14     -18.5336      1.00000
     15     -18.0737      1.00000
     16     -18.0213      1.00000
     17     -17.8748      1.00000
     18     -17.8524      1.00000
     19     -17.5472      1.00000
     20     -17.5060      1.00000
     21     -16.9805      1.00000
     22     -16.9602      1.00000
     23     -16.8854      1.00000
     24     -16.8535      1.00000
     25     -15.8297      1.00000
     26     -15.6034      1.00000
     27     -15.5891      1.00000
     28     -15.5558      1.00000
     29     -14.9598      1.00000
     30     -14.2832      1.00000
     31     -14.2473      1.00000
     32     -14.0039      1.00000
     33     -13.6935      1.00000
     34     -13.6816      1.00000
     35     -13.5456      1.00000
     36     -13.5316      1.00000
     37     -13.3410      1.00000
     38     -13.2899      1.00000
     39     -13.0838      1.00000
     40     -12.3526      1.00000
     41     -11.9156      1.00000
     42     -11.8572      1.00000
     43     -11.7908      1.00000
     44     -11.7396      1.00000
     45     -11.4030      1.00000
     46     -11.3853      1.00000
     47     -10.8799      1.00000
     48     -10.8457      1.00000
     49     -10.5248      1.00000
     50     -10.4539      1.00000
     51     -10.2028      1.00000
     52      -9.9484      1.00000
     53      -9.9285      1.00000
     54      -9.8921      1.00000
     55      -9.7486      1.00000
     56      -9.7304      1.00000
     57      -9.7097      1.00000
     58      -9.5337      1.00000
     59      -9.5218      1.00000
     60      -9.4954      1.00000
     61      -9.4851      1.00000
     62      -9.1773      1.00000
     63      -9.1208      1.00000
     64      -8.8080      1.00000
     65      -8.7841      1.00000
     66      -8.7748      1.00000
     67      -8.6777      1.00000
     68      -8.5917      1.00000
     69      -8.4432      1.00000
     70      -8.4246      1.00000
     71      -8.2993      1.00000
     72      -8.2678      1.00000
     73      -8.1971      1.00000
     74      -8.1848      1.00000
     75      -8.1437      1.00000
     76      -7.9676      1.00000
     77      -7.8198      1.00000
     78      -7.7652      1.00000
     79      -7.6519      1.00000
     80      -7.4734      1.00000
     81      -7.3369      1.00000
     82      -7.2548      1.00000
     83      -6.7562      1.00000
     84      -6.6651      1.00000
     85      -6.6098      1.00000
     86      -6.4733      1.00000
     87      -6.2855      1.00000
     88      -6.2139      1.00000
     89      -6.1472      1.00000
     90      -5.9751      1.00000
     91      -5.6956      1.00000
     92      -5.5430      1.00000
     93      -5.5156      1.00000
     94      -5.3098      1.00000
     95      -5.1562      1.00000
     96      -4.9751      1.00000
     97      -4.9620      1.00000
     98      -4.9467      1.00000
     99      -4.4981      1.00000
    100      -4.0194      1.00000
    101      -3.8781      1.00000
    102      -3.8135      1.00000
    103      -3.5589      1.00000
    104      -3.4029      1.00000
    105      -2.9352      1.01032
    106      -2.4073      0.03298
    107      -2.0612     -0.00143
    108      -0.9491      0.00000
    109      -0.9108      0.00000
    110      -0.9059      0.00000
    111      -0.8472      0.00000
    112      -0.2307      0.00000
    113      -0.2008      0.00000
    114      -0.0618      0.00000
    115      -0.0325      0.00000
    116       0.2322      0.00000
    117       0.2802      0.00000
    118       0.7898      0.00000
    119       0.8477      0.00000
    120       0.9362      0.00000
    121       1.0790      0.00000
    122       1.3415      0.00000
    123       1.6575      0.00000
    124       1.7049      0.00000
    125       1.8503      0.00000
    126       2.0403      0.00000
    127       2.1131      0.00000
    128       2.1581      0.00000
    129       2.2254      0.00000
    130       2.3705      0.00000
    131       2.4263      0.00000
    132       2.4947      0.00000
    133       2.5524      0.00000
    134       2.7852      0.00000
    135       2.8308      0.00000
    136       3.0107      0.00000
    137       3.0446      0.00000
    138       3.0527      0.00000
    139       3.1017      0.00000
    140       3.1502      0.00000
    141       3.1607      0.00000
    142       3.2297      0.00000
    143       3.2637      0.00000
    144       3.3439      0.00000
    145       3.4565      0.00000
    146       3.4926      0.00000
    147       3.5096      0.00000
    148       3.5286      0.00000
    149       3.5473      0.00000
    150       3.6485      0.00000
    151       3.6807      0.00000
    152       3.7033      0.00000
    153       3.7492      0.00000
    154       3.9031      0.00000
    155       3.9992      0.00000
    156       4.0282      0.00000
    157       4.0605      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1364      1.00000
      2     -21.3119      1.00000
      3     -21.1851      1.00000
      4     -21.1851      1.00000
      5     -21.1600      1.00000
      6     -21.1600      1.00000
      7     -21.1467      1.00000
      8     -19.4350      1.00000
      9     -19.3584      1.00000
     10     -19.3584      1.00000
     11     -19.3312      1.00000
     12     -19.3232      1.00000
     13     -19.3232      1.00000
     14     -18.5218      1.00000
     15     -18.4669      1.00000
     16     -18.4669      1.00000
     17     -18.4289      1.00000
     18     -18.4284      1.00000
     19     -18.4284      1.00000
     20     -16.3733      1.00000
     21     -16.3156      1.00000
     22     -16.3156      1.00000
     23     -16.2993      1.00000
     24     -16.2796      1.00000
     25     -16.2796      1.00000
     26     -15.3530      1.00000
     27     -15.3166      1.00000
     28     -15.3166      1.00000
     29     -15.2799      1.00000
     30     -15.2734      1.00000
     31     -15.2734      1.00000
     32     -14.0016      1.00000
     33     -13.9713      1.00000
     34     -13.9713      1.00000
     35     -13.9432      1.00000
     36     -13.9432      1.00000
     37     -13.9342      1.00000
     38     -11.6547      1.00000
     39     -11.6233      1.00000
     40     -11.6233      1.00000
     41     -11.5757      1.00000
     42     -11.5757      1.00000
     43     -11.5689      1.00000
     44     -11.4868      1.00000
     45     -11.4868      1.00000
     46     -11.4600      1.00000
     47     -11.4483      1.00000
     48     -11.4403      1.00000
     49     -11.4403      1.00000
     50     -10.3846      1.00000
     51     -10.1260      1.00000
     52     -10.1260      1.00000
     53     -10.1015      1.00000
     54     -10.0759      1.00000
     55     -10.0759      1.00000
     56     -10.0611      1.00000
     57      -9.5797      1.00000
     58      -9.1611      1.00000
     59      -9.1611      1.00000
     60      -9.0967      1.00000
     61      -9.0967      1.00000
     62      -9.0832      1.00000
     63      -8.8862      1.00000
     64      -8.8862      1.00000
     65      -8.8316      1.00000
     66      -8.8062      1.00000
     67      -8.8062      1.00000
     68      -8.7948      1.00000
     69      -8.7910      1.00000
     70      -8.7830      1.00000
     71      -8.7830      1.00000
     72      -8.7500      1.00000
     73      -8.7500      1.00000
     74      -8.7456      1.00000
     75      -7.5142      1.00000
     76      -7.2746      1.00000
     77      -7.2746      1.00000
     78      -7.1844      1.00000
     79      -7.1566      1.00000
     80      -7.1566      1.00000
     81      -7.1263      1.00000
     82      -7.0457      1.00000
     83      -7.0457      1.00000
     84      -6.9812      1.00000
     85      -6.9812      1.00000
     86      -6.9671      1.00000
     87      -6.4105      1.00000
     88      -6.2220      1.00000
     89      -6.2220      1.00000
     90      -6.0932      1.00000
     91      -6.0932      1.00000
     92      -6.0815      1.00000
     93      -5.6843      1.00000
     94      -5.6843      1.00000
     95      -4.9133      1.00000
     96      -4.4810      1.00000
     97      -4.4810      1.00000
     98      -4.1314      1.00000
     99      -4.1191      1.00000
    100      -4.1191      1.00000
    101      -3.8072      1.00000
    102      -3.8072      1.00000
    103      -3.6913      1.00000
    104      -3.3363      1.00000
    105      -3.3363      1.00000
    106      -2.3775     -0.00591
    107      -1.3360      0.00000
    108      -1.3056      0.00000
    109      -1.3056      0.00000
    110      -1.3026      0.00000
    111      -1.3026      0.00000
    112      -1.1285      0.00000
    113       0.4353      0.00000
    114       0.4353      0.00000
    115       0.4768      0.00000
    116       0.5346      0.00000
    117       0.5346      0.00000
    118       0.5446      0.00000
    119       0.8120      0.00000
    120       1.3894      0.00000
    121       1.3894      0.00000
    122       1.4612      0.00000
    123       1.7288      0.00000
    124       1.9402      0.00000
    125       1.9402      0.00000
    126       1.9638      0.00000
    127       2.0828      0.00000
    128       2.2192      0.00000
    129       2.2192      0.00000
    130       2.2525      0.00000
    131       2.2525      0.00000
    132       2.2578      0.00000
    133       2.2957      0.00000
    134       2.4680      0.00000
    135       2.4680      0.00000
    136       2.5696      0.00000
    137       2.7427      0.00000
    138       2.7427      0.00000
    139       2.7962      0.00000
    140       2.8797      0.00000
    141       3.0112      0.00000
    142       3.0112      0.00000
    143       3.0722      0.00000
    144       3.0722      0.00000
    145       3.0793      0.00000
    146       3.1216      0.00000
    147       3.5246      0.00000
    148       3.6074      0.00000
    149       3.6074      0.00000
    150       3.9823      0.00000
    151       3.9823      0.00000
    152       3.9942      0.00000
    153       4.0138      0.00000
    154       4.0139      0.00000
    155       4.0746      0.00000
    156       4.1205      0.00000
    157       4.3089      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0995      1.00000
      2     -21.5414      1.00000
      3     -21.3546      1.00000
      4     -21.3224      1.00000
      5     -20.9882      1.00000
      6     -20.9487      1.00000
      7     -20.7727      1.00000
      8     -19.8846      1.00000
      9     -19.8434      1.00000
     10     -19.3323      1.00000
     11     -19.3071      1.00000
     12     -19.1342      1.00000
     13     -18.8130      1.00000
     14     -18.7763      1.00000
     15     -18.7677      1.00000
     16     -18.7504      1.00000
     17     -18.0851      1.00000
     18     -18.0652      1.00000
     19     -17.7370      1.00000
     20     -16.7962      1.00000
     21     -16.7465      1.00000
     22     -16.6694      1.00000
     23     -16.6594      1.00000
     24     -16.1958      1.00000
     25     -16.1839      1.00000
     26     -15.3366      1.00000
     27     -15.3239      1.00000
     28     -14.9777      1.00000
     29     -14.9577      1.00000
     30     -14.9066      1.00000
     31     -14.8241      1.00000
     32     -14.7865      1.00000
     33     -14.4213      1.00000
     34     -14.4161      1.00000
     35     -13.4536      1.00000
     36     -13.4455      1.00000
     37     -12.9606      1.00000
     38     -12.3593      1.00000
     39     -12.3040      1.00000
     40     -12.1754      1.00000
     41     -12.1659      1.00000
     42     -11.8375      1.00000
     43     -11.8331      1.00000
     44     -11.4471      1.00000
     45     -11.4017      1.00000
     46     -10.9848      1.00000
     47     -10.9514      1.00000
     48     -10.7456      1.00000
     49     -10.7295      1.00000
     50     -10.6520      1.00000
     51     -10.6248      1.00000
     52     -10.3268      1.00000
     53      -9.8996      1.00000
     54      -9.8700      1.00000
     55      -9.8295      1.00000
     56      -9.6823      1.00000
     57      -9.4386      1.00000
     58      -9.4280      1.00000
     59      -9.3827      1.00000
     60      -9.3414      1.00000
     61      -9.2854      1.00000
     62      -9.2649      1.00000
     63      -9.0395      1.00000
     64      -9.0256      1.00000
     65      -8.9789      1.00000
     66      -8.9674      1.00000
     67      -8.8607      1.00000
     68      -8.8383      1.00000
     69      -8.8296      1.00000
     70      -8.6647      1.00000
     71      -8.5989      1.00000
     72      -8.3390      1.00000
     73      -8.3187      1.00000
     74      -7.8423      1.00000
     75      -7.8056      1.00000
     76      -7.6217      1.00000
     77      -7.5696      1.00000
     78      -7.5019      1.00000
     79      -7.4771      1.00000
     80      -7.1830      1.00000
     81      -7.0742      1.00000
     82      -7.0562      1.00000
     83      -7.0096      1.00000
     84      -6.8595      1.00000
     85      -6.7403      1.00000
     86      -6.6102      1.00000
     87      -6.4758      1.00000
     88      -6.4386      1.00000
     89      -6.3578      1.00000
     90      -5.8941      1.00000
     91      -5.8483      1.00000
     92      -5.8351      1.00000
     93      -5.7310      1.00000
     94      -5.5529      1.00000
     95      -5.0238      1.00000
     96      -4.6664      1.00000
     97      -4.5604      1.00000
     98      -4.4124      1.00000
     99      -4.2222      1.00000
    100      -4.0536      1.00000
    101      -3.8136      1.00000
    102      -3.7518      1.00000
    103      -3.6744      1.00000
    104      -3.3410      1.00000
    105      -3.3310      1.00000
    106      -2.3690     -0.01356
    107      -1.4890      0.00000
    108      -1.4195      0.00000
    109      -1.0700      0.00000
    110      -1.0428      0.00000
    111      -1.0174      0.00000
    112      -0.9328      0.00000
    113      -0.3344      0.00000
    114       0.0327      0.00000
    115       0.0550      0.00000
    116       0.8173      0.00000
    117       0.9277      0.00000
    118       0.9657      0.00000
    119       1.1882      0.00000
    120       1.3147      0.00000
    121       1.3893      0.00000
    122       1.4286      0.00000
    123       1.4901      0.00000
    124       1.5851      0.00000
    125       1.7484      0.00000
    126       1.8084      0.00000
    127       2.0178      0.00000
    128       2.0213      0.00000
    129       2.1108      0.00000
    130       2.1583      0.00000
    131       2.3852      0.00000
    132       2.4089      0.00000
    133       2.4383      0.00000
    134       2.4962      0.00000
    135       2.6432      0.00000
    136       2.7834      0.00000
    137       2.8315      0.00000
    138       2.8388      0.00000
    139       2.9178      0.00000
    140       2.9989      0.00000
    141       3.0275      0.00000
    142       3.0917      0.00000
    143       3.2005      0.00000
    144       3.2378      0.00000
    145       3.3406      0.00000
    146       3.3479      0.00000
    147       3.5007      0.00000
    148       3.5040      0.00000
    149       3.6059      0.00000
    150       3.7010      0.00000
    151       3.7291      0.00000
    152       3.8484      0.00000
    153       4.0235      0.00000
    154       4.0369      0.00000
    155       4.1469      0.00000
    156       4.1497      0.00000
    157       4.2199      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.9921      1.00000
      2     -21.7911      1.00000
      3     -21.4320      1.00000
      4     -21.3970      1.00000
      5     -20.6946      1.00000
      6     -20.6523      1.00000
      7     -20.3280      1.00000
      8     -20.2896      1.00000
      9     -20.2829      1.00000
     10     -19.7489      1.00000
     11     -19.2276      1.00000
     12     -19.2002      1.00000
     13     -19.0282      1.00000
     14     -19.0148      1.00000
     15     -18.1678      1.00000
     16     -18.1264      1.00000
     17     -17.6488      1.00000
     18     -17.6274      1.00000
     19     -17.4828      1.00000
     20     -17.4414      1.00000
     21     -17.1618      1.00000
     22     -17.1441      1.00000
     23     -17.0612      1.00000
     24     -16.1919      1.00000
     25     -16.1803      1.00000
     26     -15.6847      1.00000
     27     -15.1370      1.00000
     28     -15.1266      1.00000
     29     -14.8215      1.00000
     30     -14.8108      1.00000
     31     -14.5818      1.00000
     32     -14.5650      1.00000
     33     -14.0225      1.00000
     34     -13.9745      1.00000
     35     -13.1745      1.00000
     36     -13.1223      1.00000
     37     -12.9050      1.00000
     38     -12.8978      1.00000
     39     -12.7023      1.00000
     40     -12.6891      1.00000
     41     -12.3407      1.00000
     42     -12.3347      1.00000
     43     -11.9260      1.00000
     44     -11.3076      1.00000
     45     -11.2584      1.00000
     46     -11.0377      1.00000
     47     -11.0056      1.00000
     48     -10.8762      1.00000
     49     -10.4328      1.00000
     50     -10.3922      1.00000
     51     -10.2283      1.00000
     52     -10.0504      1.00000
     53     -10.0401      1.00000
     54      -9.9049      1.00000
     55      -9.8548      1.00000
     56      -9.8274      1.00000
     57      -9.5130      1.00000
     58      -9.5008      1.00000
     59      -9.4893      1.00000
     60      -9.4155      1.00000
     61      -9.4103      1.00000
     62      -9.3765      1.00000
     63      -9.0823      1.00000
     64      -9.0766      1.00000
     65      -9.0399      1.00000
     66      -8.7453      1.00000
     67      -8.6918      1.00000
     68      -8.6522      1.00000
     69      -8.5151      1.00000
     70      -8.3187      1.00000
     71      -8.2594      1.00000
     72      -8.1261      1.00000
     73      -8.1150      1.00000
     74      -8.0474      1.00000
     75      -8.0187      1.00000
     76      -7.9814      1.00000
     77      -7.9761      1.00000
     78      -7.9573      1.00000
     79      -7.5384      1.00000
     80      -7.1859      1.00000
     81      -7.0721      1.00000
     82      -7.0475      1.00000
     83      -6.9489      1.00000
     84      -6.9214      1.00000
     85      -6.7199      1.00000
     86      -6.6965      1.00000
     87      -6.3466      1.00000
     88      -6.2988      1.00000
     89      -6.0364      1.00000
     90      -6.0080      1.00000
     91      -5.7026      1.00000
     92      -5.5460      1.00000
     93      -5.4109      1.00000
     94      -5.3382      1.00000
     95      -5.0658      1.00000
     96      -5.0534      1.00000
     97      -4.9565      1.00000
     98      -4.9436      1.00000
     99      -4.2417      1.00000
    100      -4.0419      1.00000
    101      -3.8506      1.00000
    102      -3.6669      1.00000
    103      -3.6652      1.00000
    104      -3.3183      1.00000
    105      -3.3088      1.00000
    106      -2.3623     -0.01863
    107      -1.5800      0.00000
    108      -1.4957      0.00000
    109      -0.8567      0.00000
    110      -0.7566      0.00000
    111      -0.7124      0.00000
    112      -0.3853      0.00000
    113      -0.3712      0.00000
    114      -0.3376      0.00000
    115      -0.3094      0.00000
    116       0.4591      0.00000
    117       0.4895      0.00000
    118       0.8667      0.00000
    119       1.1805      0.00000
    120       1.1891      0.00000
    121       1.4007      0.00000
    122       1.5102      0.00000
    123       1.5726      0.00000
    124       1.7333      0.00000
    125       1.8211      0.00000
    126       1.8517      0.00000
    127       1.8984      0.00000
    128       2.0182      0.00000
    129       2.1541      0.00000
    130       2.1883      0.00000
    131       2.2793      0.00000
    132       2.5021      0.00000
    133       2.5552      0.00000
    134       2.6194      0.00000
    135       2.7314      0.00000
    136       2.7569      0.00000
    137       2.8254      0.00000
    138       2.9625      0.00000
    139       2.9942      0.00000
    140       3.1024      0.00000
    141       3.1777      0.00000
    142       3.3125      0.00000
    143       3.3249      0.00000
    144       3.4964      0.00000
    145       3.5221      0.00000
    146       3.5593      0.00000
    147       3.6229      0.00000
    148       3.6747      0.00000
    149       3.7518      0.00000
    150       3.7642      0.00000
    151       3.7906      0.00000
    152       3.8153      0.00000
    153       3.9383      0.00000
    154       3.9603      0.00000
    155       4.0656      0.00000
    156       4.0767      0.00000
    157       4.2483      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0268      1.00000
      2     -21.6736      1.00000
      3     -21.6090      1.00000
      4     -21.1000      1.00000
      5     -21.0604      1.00000
      6     -20.5525      1.00000
      7     -20.4912      1.00000
      8     -20.3386      1.00000
      9     -19.8072      1.00000
     10     -19.7735      1.00000
     11     -19.4378      1.00000
     12     -19.4041      1.00000
     13     -18.7292      1.00000
     14     -18.6930      1.00000
     15     -18.3693      1.00000
     16     -18.3340      1.00000
     17     -18.1784      1.00000
     18     -17.3941      1.00000
     19     -17.3566      1.00000
     20     -17.3290      1.00000
     21     -17.2999      1.00000
     22     -16.8593      1.00000
     23     -16.8152      1.00000
     24     -16.6879      1.00000
     25     -15.7318      1.00000
     26     -15.6423      1.00000
     27     -15.3214      1.00000
     28     -15.2898      1.00000
     29     -15.0041      1.00000
     30     -14.6030      1.00000
     31     -14.5471      1.00000
     32     -14.2995      1.00000
     33     -14.2612      1.00000
     34     -13.8863      1.00000
     35     -13.8828      1.00000
     36     -12.8940      1.00000
     37     -12.8120      1.00000
     38     -12.7522      1.00000
     39     -12.7402      1.00000
     40     -12.4502      1.00000
     41     -12.4172      1.00000
     42     -12.0566      1.00000
     43     -12.0353      1.00000
     44     -11.3636      1.00000
     45     -11.3590      1.00000
     46     -11.2882      1.00000
     47     -10.6679      1.00000
     48     -10.6487      1.00000
     49     -10.4098      1.00000
     50     -10.3319      1.00000
     51     -10.2854      1.00000
     52     -10.2248      1.00000
     53     -10.1887      1.00000
     54     -10.1571      1.00000
     55     -10.0792      1.00000
     56      -9.8110      1.00000
     57      -9.6281      1.00000
     58      -9.3407      1.00000
     59      -9.2762      1.00000
     60      -9.1748      1.00000
     61      -9.1569      1.00000
     62      -9.1369      1.00000
     63      -9.1014      1.00000
     64      -9.0811      1.00000
     65      -9.0032      1.00000
     66      -8.9054      1.00000
     67      -8.8606      1.00000
     68      -8.8342      1.00000
     69      -8.5903      1.00000
     70      -8.5814      1.00000
     71      -8.4977      1.00000
     72      -8.3212      1.00000
     73      -8.2014      1.00000
     74      -7.9302      1.00000
     75      -7.8950      1.00000
     76      -7.6779      1.00000
     77      -7.6126      1.00000
     78      -7.5533      1.00000
     79      -7.5151      1.00000
     80      -7.4381      1.00000
     81      -7.4190      1.00000
     82      -7.2145      1.00000
     83      -7.1037      1.00000
     84      -6.6561      1.00000
     85      -6.6344      1.00000
     86      -6.5606      1.00000
     87      -6.3490      1.00000
     88      -6.1479      1.00000
     89      -6.1033      1.00000
     90      -6.0215      1.00000
     91      -5.9321      1.00000
     92      -5.8039      1.00000
     93      -5.4577      1.00000
     94      -5.2888      1.00000
     95      -5.1191      1.00000
     96      -4.9517      1.00000
     97      -4.8802      1.00000
     98      -4.4921      1.00000
     99      -4.4808      1.00000
    100      -4.0336      1.00000
    101      -3.8479      1.00000
    102      -3.8006      1.00000
    103      -3.5843      1.00000
    104      -3.3920      1.00000
    105      -3.1366      1.00014
    106      -2.3744     -0.00885
    107      -1.8601     -0.00001
    108      -1.0209      0.00000
    109      -0.9575      0.00000
    110      -0.9113      0.00000
    111      -0.6708      0.00000
    112      -0.6388      0.00000
    113      -0.5321      0.00000
    114      -0.5152      0.00000
    115       0.4085      0.00000
    116       0.4870      0.00000
    117       0.5535      0.00000
    118       0.8528      0.00000
    119       1.1073      0.00000
    120       1.1371      0.00000
    121       1.2247      0.00000
    122       1.3389      0.00000
    123       1.6820      0.00000
    124       1.6903      0.00000
    125       1.7696      0.00000
    126       1.9021      0.00000
    127       2.0294      0.00000
    128       2.0772      0.00000
    129       2.1338      0.00000
    130       2.3100      0.00000
    131       2.3438      0.00000
    132       2.4360      0.00000
    133       2.5981      0.00000
    134       2.6119      0.00000
    135       2.7460      0.00000
    136       2.8389      0.00000
    137       2.8601      0.00000
    138       2.8747      0.00000
    139       2.8882      0.00000
    140       3.1216      0.00000
    141       3.1779      0.00000
    142       3.2396      0.00000
    143       3.2551      0.00000
    144       3.3193      0.00000
    145       3.3861      0.00000
    146       3.4624      0.00000
    147       3.5135      0.00000
    148       3.6339      0.00000
    149       3.6532      0.00000
    150       3.8134      0.00000
    151       3.8347      0.00000
    152       3.8984      0.00000
    153       3.9761      0.00000
    154       4.0060      0.00000
    155       4.0634      0.00000
    156       4.0655      0.00000
    157       4.2172      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.9148      1.00000
      2     -21.8344      1.00000
      3     -21.6712      1.00000
      4     -21.1187      1.00000
      5     -20.7653      1.00000
      6     -20.7263      1.00000
      7     -20.2174      1.00000
      8     -20.1741      1.00000
      9     -20.0134      1.00000
     10     -19.9899      1.00000
     11     -19.6697      1.00000
     12     -19.6106      1.00000
     13     -18.5998      1.00000
     14     -18.5336      1.00000
     15     -18.0737      1.00000
     16     -18.0213      1.00000
     17     -17.8748      1.00000
     18     -17.8524      1.00000
     19     -17.5472      1.00000
     20     -17.5060      1.00000
     21     -16.9805      1.00000
     22     -16.9602      1.00000
     23     -16.8854      1.00000
     24     -16.8535      1.00000
     25     -15.8297      1.00000
     26     -15.6034      1.00000
     27     -15.5891      1.00000
     28     -15.5558      1.00000
     29     -14.9598      1.00000
     30     -14.2832      1.00000
     31     -14.2473      1.00000
     32     -14.0039      1.00000
     33     -13.6935      1.00000
     34     -13.6816      1.00000
     35     -13.5456      1.00000
     36     -13.5317      1.00000
     37     -13.3410      1.00000
     38     -13.2899      1.00000
     39     -13.0838      1.00000
     40     -12.3526      1.00000
     41     -11.9157      1.00000
     42     -11.8572      1.00000
     43     -11.7908      1.00000
     44     -11.7396      1.00000
     45     -11.4030      1.00000
     46     -11.3853      1.00000
     47     -10.8799      1.00000
     48     -10.8457      1.00000
     49     -10.5248      1.00000
     50     -10.4540      1.00000
     51     -10.2028      1.00000
     52      -9.9484      1.00000
     53      -9.9285      1.00000
     54      -9.8921      1.00000
     55      -9.7486      1.00000
     56      -9.7304      1.00000
     57      -9.7097      1.00000
     58      -9.5337      1.00000
     59      -9.5218      1.00000
     60      -9.4954      1.00000
     61      -9.4851      1.00000
     62      -9.1773      1.00000
     63      -9.1208      1.00000
     64      -8.8080      1.00000
     65      -8.7841      1.00000
     66      -8.7748      1.00000
     67      -8.6777      1.00000
     68      -8.5917      1.00000
     69      -8.4432      1.00000
     70      -8.4246      1.00000
     71      -8.2993      1.00000
     72      -8.2678      1.00000
     73      -8.1971      1.00000
     74      -8.1848      1.00000
     75      -8.1437      1.00000
     76      -7.9676      1.00000
     77      -7.8198      1.00000
     78      -7.7652      1.00000
     79      -7.6519      1.00000
     80      -7.4734      1.00000
     81      -7.3369      1.00000
     82      -7.2548      1.00000
     83      -6.7562      1.00000
     84      -6.6651      1.00000
     85      -6.6098      1.00000
     86      -6.4733      1.00000
     87      -6.2855      1.00000
     88      -6.2139      1.00000
     89      -6.1472      1.00000
     90      -5.9751      1.00000
     91      -5.6956      1.00000
     92      -5.5430      1.00000
     93      -5.5156      1.00000
     94      -5.3098      1.00000
     95      -5.1562      1.00000
     96      -4.9750      1.00000
     97      -4.9620      1.00000
     98      -4.9467      1.00000
     99      -4.4981      1.00000
    100      -4.0194      1.00000
    101      -3.8780      1.00000
    102      -3.8134      1.00000
    103      -3.5588      1.00000
    104      -3.4028      1.00000
    105      -2.9351      1.01033
    106      -2.4073      0.03295
    107      -2.0612     -0.00143
    108      -0.9491      0.00000
    109      -0.9108      0.00000
    110      -0.9059      0.00000
    111      -0.8471      0.00000
    112      -0.2307      0.00000
    113      -0.2008      0.00000
    114      -0.0618      0.00000
    115      -0.0325      0.00000
    116       0.2322      0.00000
    117       0.2802      0.00000
    118       0.7899      0.00000
    119       0.8478      0.00000
    120       0.9363      0.00000
    121       1.0791      0.00000
    122       1.3413      0.00000
    123       1.6577      0.00000
    124       1.7051      0.00000
    125       1.8511      0.00000
    126       2.0407      0.00000
    127       2.1130      0.00000
    128       2.1581      0.00000
    129       2.2256      0.00000
    130       2.3704      0.00000
    131       2.4263      0.00000
    132       2.4947      0.00000
    133       2.5524      0.00000
    134       2.7857      0.00000
    135       2.8310      0.00000
    136       3.0107      0.00000
    137       3.0448      0.00000
    138       3.0529      0.00000
    139       3.1017      0.00000
    140       3.1503      0.00000
    141       3.1607      0.00000
    142       3.2301      0.00000
    143       3.2641      0.00000
    144       3.3440      0.00000
    145       3.4566      0.00000
    146       3.4927      0.00000
    147       3.5098      0.00000
    148       3.5287      0.00000
    149       3.5472      0.00000
    150       3.6486      0.00000
    151       3.6807      0.00000
    152       3.7035      0.00000
    153       3.7492      0.00000
    154       3.9030      0.00000
    155       3.9992      0.00000
    156       4.0286      0.00000
    157       4.0606      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8938   -5.7390    4.0688   -2.3136    0.9414   16.9099    0.0941   -0.0495    0.0885   -0.1158
x    -3.1840   -0.1532    0.0924   -0.0534    0.0376   -2.9484   -0.0754    0.0401   -0.0206    0.0116
x    -0.0969   -0.0024    0.0029   -0.0020    0.0011   -0.0239   -0.0006    0.0003   -0.0003    0.0003
x    -0.0036   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8938    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036   -0.0001    0.0008    0.0001   -0.0005   -0.0969    0.0025    0.0660   -0.0288
y    -0.0080   -3.1840    0.4422    0.0435    0.0091    3.0284
z   201.8938   -1.2353    0.1621   -0.0224   -0.0158    0.0798   -0.0040   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0893   -0.0010    0.0002    0.0003    0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0010   -0.0003   -0.0001   -0.0001
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -16.6865
z    -0.4990   -0.2006   -0.0014    0.0891   -0.0848   -0.0022
 total charge-density along one line
x   210.0000   -8.9228    6.8600   -4.5484    2.5408   16.9099    0.5839   -0.1801    0.0137    0.0364
x    -2.7800   -0.0481    0.0485   -0.0490    0.0460   -2.2503   -0.0497    0.0292   -0.0192    0.0141
x    -0.0898   -0.0020    0.0034   -0.0025    0.0013   -0.0362   -0.0010    0.0005   -0.0003    0.0002
x    -0.0057    0.0000   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
x    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.9228    6.8600   -4.5484    2.5408   16.9099    0.5839   -0.1801    0.0137    0.0364
y    -2.7800   -0.0481    0.0485   -0.0490    0.0460   -2.2503   -0.0497    0.0292   -0.0192    0.0141
y    -0.0898   -0.0020    0.0034   -0.0025    0.0013   -0.0362   -0.0010    0.0005   -0.0003    0.0002
y    -0.0057    0.0000   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -204.7823  190.8826 -172.6177  154.2240 -137.8794  123.3941 -109.3626   94.6686  -79.3199
z    64.3119  -50.8978   39.8780  -31.3219   24.7484  -19.5210   15.1691  -11.4897    8.4575   -6.0763
z     4.2848   -2.9554    1.9497   -1.1697    0.5712   -0.1397   -0.1402    0.3004   -0.3828    0.4233
z    -0.4413    0.4412   -0.4217    0.3851   -0.3385    0.2911   -0.2488    0.2131   -0.1813    0.1518
z    -0.1246    0.1010   -0.0821    0.0677   -0.0567    0.0474   -0.0394    0.0326   -0.0272    0.0232
z    -0.0198    0.0168   -0.0139    0.0112   -0.0091    0.0074   -0.0060    0.0046   -0.0033    0.0022
z    -0.0015    0.0009   -0.0005    0.0001    0.0003   -0.0005    0.0006   -0.0005    0.0005   -0.0004
z     0.0004   -0.0003    0.0002    0.0000   -0.0001    0.0001   -0.0002    0.0002   -0.0002    0.0003
z    -0.0003    0.0002   -0.0002    0.0002   -0.0001    0.0001   -0.0001    0.0000    0.0000   -0.0001
z     0.0001   -0.0001    0.0001   -0.0001    0.0001   -0.0001    0.0001   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x    -0.0003    0.0002   -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y    -0.0003    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000   -0.0001
z    -0.0003    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0001    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0000    0.0000    0.0000   -0.0001    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0001
z    -0.0001    0.0000    0.0001   -0.0001    0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0001   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.689   0.000   0.000   0.006   0.000   0.162   0.000   0.000
  0.000 -10.877   0.000   0.000   0.006   0.000   0.186   0.000
  0.000   0.000 -11.009   0.000   0.000   0.000   0.000   0.201
  0.006   0.000   0.000 -10.877   0.000  -0.001   0.000   0.000
  0.000   0.006   0.000   0.000 -10.689   0.000  -0.001   0.000
  0.162   0.000   0.000  -0.001   0.000   0.180   0.000   0.000
  0.000   0.186   0.000   0.000  -0.001   0.000   0.177   0.000
  0.000   0.000   0.201   0.000   0.000   0.000   0.000   0.176
 -0.001   0.000   0.000   0.186   0.000   0.000   0.000   0.000
  0.000  -0.001   0.000   0.000   0.162   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000  -0.005   0.000   0.000   0.000   0.000   0.000
  0.000   0.028   0.000   0.000  -0.001   0.000  -0.003   0.000
  0.000   0.000   0.027   0.000   0.000   0.000   0.000  -0.003
 -0.001   0.000   0.000   0.028   0.000   0.000   0.000   0.000
  0.000  -0.021   0.000   0.000   0.001   0.000   0.003   0.000
  0.000   0.000  -0.019   0.000   0.000   0.000   0.000   0.002
  0.001   0.000   0.000  -0.021   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.689   0.000   0.000   0.006   0.000   0.162   0.000   0.000
  0.000 -10.877   0.000   0.000   0.006   0.000   0.186   0.000
  0.000   0.000 -11.009   0.000   0.000   0.000   0.000   0.201
  0.006   0.000   0.000 -10.877   0.000  -0.001   0.000   0.000
  0.000   0.006   0.000   0.000 -10.689   0.000  -0.001   0.000
  0.162   0.000   0.000  -0.001   0.000   0.180   0.000   0.000
  0.000   0.186   0.000   0.000  -0.001   0.000   0.177   0.000
  0.000   0.000   0.201   0.000   0.000   0.000   0.000   0.176
 -0.001   0.000   0.000   0.186   0.000   0.000   0.000   0.000
  0.000  -0.001   0.000   0.000   0.162   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000  -0.005   0.000   0.000   0.000   0.000   0.000
  0.000   0.028   0.000   0.000  -0.001   0.000  -0.003   0.000
  0.000   0.000   0.027   0.000   0.000   0.000   0.000  -0.003
 -0.001   0.000   0.000   0.028   0.000   0.000   0.000   0.000
  0.000  -0.021   0.000   0.000   0.001   0.000   0.003   0.000
  0.000   0.000  -0.019   0.000   0.000   0.000   0.000   0.002
  0.001   0.000   0.000  -0.021   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.937  -0.001   0.001   0.030   0.000   0.119   0.000  -0.002   0.005   0.000  -0.042  -0.003   0.000  -0.007  -0.009   0.000
 -0.001   1.894  -0.001   0.002   0.030   0.000   0.174   0.001   0.000   0.008   0.010   0.000   0.027   0.001   0.000   0.031
  0.001  -0.001   1.646  -0.005   0.000  -0.002   0.001   0.439   0.003   0.000  -0.274   0.064  -0.001  -0.118  -0.002   0.000
  0.030   0.002  -0.005   1.894  -0.001   0.008   0.000   0.004   0.174   0.000   0.042   0.002   0.000   0.005   0.027   0.000
  0.000   0.030   0.000  -0.001   1.937   0.000   0.005  -0.001   0.000   0.119  -0.011  -0.001  -0.009  -0.002   0.000  -0.001
  0.119   0.000  -0.002   0.008   0.000   0.032   0.000   0.001  -0.032   0.000   0.007   0.000   0.000   0.001   0.015   0.000
  0.000   0.174   0.001   0.000   0.005   0.000   0.167   0.000   0.000  -0.032  -0.003   0.000  -0.054   0.000   0.000   0.006
 -0.002   0.001   0.439   0.004  -0.001   0.001   0.000   0.491  -0.002   0.000   0.396  -0.242   0.000  -0.199   0.001   0.000
  0.005   0.000   0.003   0.174   0.000  -0.032   0.000  -0.002   0.166   0.000  -0.011   0.000   0.000  -0.001  -0.054   0.000
  0.000   0.008   0.000   0.000   0.119   0.000  -0.032   0.000   0.000   0.032   0.002   0.000   0.015   0.000   0.000  -0.001
 -0.042   0.010  -0.274   0.042  -0.011   0.007  -0.003   0.396  -0.011   0.002   0.808  -0.315   0.002  -0.192   0.009   0.000
 -0.003   0.000   0.064   0.002  -0.001   0.000   0.000  -0.242   0.000   0.000  -0.315   0.215   0.000   0.122   0.000   0.000
  0.000   0.027  -0.001   0.000  -0.009   0.000  -0.054   0.000   0.000   0.015   0.002   0.000   0.024   0.000   0.000  -0.001
 -0.007   0.001  -0.118   0.005  -0.002   0.001   0.000  -0.199  -0.001   0.000  -0.192   0.122   0.000   0.090   0.001   0.000
 -0.009   0.000  -0.002   0.027   0.000   0.015   0.000   0.001  -0.054   0.000   0.009   0.000   0.000   0.001   0.024   0.000
  0.000   0.031   0.000   0.000  -0.001   0.000   0.006   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.029   0.000   0.000   0.000   0.000   0.021   0.000   0.000   0.009  -0.010   0.000  -0.008   0.000   0.000
 -0.001   0.000   0.000   0.031   0.000  -0.001   0.000   0.000   0.006   0.000   0.001   0.000   0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   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   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   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 ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.390   0.102   8.235   8.728
  2        0.864   1.783   0.000   2.647
  3        0.863   1.781   0.000   2.644
  4        0.863   1.782   0.000   2.645
  5        0.864   1.783   0.000   2.647
  6        0.864   1.781   0.000   2.645
  7        0.864   1.782   0.000   2.646
  8        0.864   1.783   0.000   2.647
  9        0.863   1.781   0.000   2.644
 10        0.864   1.783   0.000   2.647
 11        0.864   1.782   0.000   2.646
 12        0.864   1.783   0.000   2.647
 13        0.864   1.784   0.000   2.648
 14        0.862   1.756   0.000   2.618
 15        0.862   1.759   0.000   2.621
 16        0.864   1.784   0.000   2.648
 17        0.863   1.781   0.000   2.645
 18        0.863   1.781   0.000   2.644
 19        0.863   1.777   0.000   2.640
 20        0.862   1.747   0.000   2.609
 21        0.863   1.778   0.000   2.641
 22        0.863   1.779   0.000   2.642
 23        0.863   1.779   0.000   2.643
 24        0.863   1.779   0.000   2.642
 25        0.864   1.783   0.000   2.647
 26        0.864   1.783   0.000   2.647
 27        0.864   1.785   0.000   2.649
 28        0.863   1.783   0.000   2.646
 29        0.864   1.785   0.000   2.649
 30        0.863   1.784   0.000   2.647
 31        0.863   1.785   0.000   2.648
 32        0.863   1.785   0.000   2.647
 33        0.862   1.787   0.000   2.649
 34        0.862   1.787   0.000   2.650
 35        0.863   1.785   0.000   2.648
 36        0.863   1.783   0.000   2.646
 37        0.864   1.783   0.000   2.647
 38        0.862   1.784   0.000   2.647
 39        0.853   1.774   0.000   2.627
 40        0.862   1.785   0.000   2.648
 41        0.864   1.784   0.000   2.647
 42        0.863   1.782   0.000   2.645
 43        0.863   1.781   0.000   2.644
 44        0.862   1.783   0.000   2.645
 45        0.862   1.783   0.000   2.646
 46        0.863   1.782   0.000   2.645
 47        0.863   1.783   0.000   2.646
 48        0.863   1.783   0.000   2.646
 49        0.864   1.784   0.000   2.647
 50        0.863   1.782   0.000   2.645
 51        0.864   1.784   0.000   2.648
------------------------------------------------
tot       43.540  89.142   8.235 140.917
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  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   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   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   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


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


    CHARGE:  VPU time   88.50: CPU time   45.89
    FORLOC:  VPU time    1.13: CPU time    1.13
    FORNL :  VPU time  239.59: CPU time  120.67
    STRESS:  VPU time  721.45: CPU time  365.73
    FORCOR:  VPU time    8.74: CPU time    8.74
    FORHAR:  VPU time    2.13: CPU time    2.13
    MIXING:  VPU time    0.22: CPU time    0.22


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.992278 eV

  energy  without entropy=     -463.007542  energy(sigma->0) =     -462.997366
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40656.62  40656.62 -47433.36      0.00      0.00      0.00
  Hartree  40139.60  40139.60 -39474.44      0.00      0.00      0.00
  E(xc)     -773.73   -773.73   -801.46      0.00      0.00      0.00
  Local   -83072.73 -83072.73  84237.48      0.00      0.00      0.00
  n-local   -219.99   -219.55   -211.86     -0.87      0.19      0.80
  augment     21.35     21.35     19.01      0.00      0.00      0.00
  Kinetic   3154.42   3157.51   3571.38     -5.52      0.02      0.09
  -------------------------------------------------------------------------------------
  Total       -0.02     -0.02     -0.59      0.00      0.00      0.00
  in kB       -0.01     -0.01     -0.36      0.00      0.00      0.00
  external pressure =       -0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.352046948  0.000000119  0.000000000     0.080958241  0.046741333  0.000000000
    -6.176030016 10.697181601  0.000000000    -0.000000001  0.093482567  0.000000000
     0.000000000  0.000000000 19.965337804     0.000000000  0.000000000  0.050086806

  length of vectors
    12.352046948 12.352046023 19.965337804     0.093482560  0.093482567  0.050086806


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.202E-06 -.245E-04 -.111E+04   -.994E-05 -.192E-04 0.110E+04   0.000E+00 0.278E-16 0.409E+01   0.165E-07 0.465E-06 -.624E-01
   -.115E+01 0.665E+00 0.163E+02   0.119E+01 -.689E+00 -.163E+02   -.390E-01 0.225E-01 0.216E-01   -.126E-02 0.728E-03 0.563E-02
   0.636E+01 0.430E+01 0.190E+02   -.635E+01 -.432E+01 -.190E+02   -.137E-01 0.197E-01 -.311E-01   0.497E-02 0.381E-02 0.676E-02
   0.690E+01 0.336E+01 0.190E+02   -.692E+01 -.334E+01 -.190E+02   0.102E-01 -.217E-01 -.311E-01   0.579E-02 0.240E-02 0.676E-02
   -.633E-04 -.133E+01 0.163E+02   0.160E-03 0.138E+01 -.163E+02   0.275E-07 -.450E-01 0.216E-01   0.403E-08 -.146E-02 0.564E-02
   -.476E+01 -.275E+01 0.126E+02   0.478E+01 0.276E+01 -.126E+02   -.843E-02 -.487E-02 0.365E-01   -.377E-02 -.218E-02 0.560E-02
   -.103E-03 0.550E+01 0.126E+02   0.151E-03 -.551E+01 -.126E+02   -.595E-08 0.973E-02 0.365E-01   -.192E-07 0.436E-02 0.560E-02
   0.582E+01 0.182E+02 0.190E+02   -.580E+01 -.183E+02 -.191E+02   -.251E-01 0.992E-01 0.159E-03   0.201E-02 0.129E-01 0.739E-02
   0.225E+02 0.130E+02 0.318E+02   -.226E+02 -.130E+02 -.316E+02   0.565E-01 0.326E-01 -.129E+00   0.115E-01 0.662E-02 0.664E-02
   0.187E+02 -.408E+01 0.190E+02   -.188E+02 0.415E+01 -.191E+02   0.734E-01 -.714E-01 0.159E-03   0.122E-01 -.471E-02 0.739E-02
   0.476E+01 -.275E+01 0.126E+02   -.478E+01 0.276E+01 -.126E+02   0.843E-02 -.487E-02 0.365E-01   0.377E-02 -.218E-02 0.560E-02
   0.115E+01 0.665E+00 0.163E+02   -.119E+01 -.689E+00 -.163E+02   0.390E-01 0.225E-01 0.216E-01   0.126E-02 0.728E-03 0.563E-02
   -.582E+01 0.182E+02 0.190E+02   0.580E+01 -.183E+02 -.191E+02   0.251E-01 0.992E-01 0.159E-03   -.201E-02 0.129E-01 0.739E-02
   -.117E-03 0.405E+02 0.338E+02   0.182E-03 -.413E+02 -.351E+02   -.541E-06 0.885E+00 0.129E+01   0.176E-06 0.857E-02 0.206E-03
   0.350E+02 -.202E+02 0.338E+02   -.358E+02 0.207E+02 -.351E+02   0.766E+00 -.442E+00 0.129E+01   0.742E-02 -.429E-02 0.207E-03
   0.129E+02 -.142E+02 0.190E+02   -.130E+02 0.142E+02 -.191E+02   0.985E-01 -.279E-01 0.159E-03   0.102E-01 -.819E-02 0.739E-02
   0.545E+00 -.765E+01 0.190E+02   -.566E+00 0.766E+01 -.190E+02   0.239E-01 0.205E-02 -.311E-01   0.813E-03 -.621E-02 0.676E-02
   -.636E+01 0.430E+01 0.190E+02   0.635E+01 -.432E+01 -.190E+02   0.137E-01 0.197E-01 -.311E-01   -.497E-02 0.381E-02 0.676E-02
   -.225E+02 0.130E+02 0.318E+02   0.226E+02 -.130E+02 -.316E+02   -.565E-01 0.326E-01 -.129E+00   -.115E-01 0.662E-02 0.664E-02
   -.350E+02 -.202E+02 0.338E+02   0.358E+02 0.207E+02 -.351E+02   -.766E+00 -.442E+00 0.129E+01   -.742E-02 -.429E-02 0.207E-03
   -.112E-03 -.260E+02 0.318E+02   0.509E-04 0.261E+02 -.316E+02   0.399E-07 -.652E-01 -.129E+00   0.188E-07 -.132E-01 0.664E-02
   -.545E+00 -.765E+01 0.190E+02   0.566E+00 0.766E+01 -.190E+02   -.239E-01 0.205E-02 -.311E-01   -.813E-03 -.621E-02 0.676E-02
   -.101E-03 0.703E-04 0.185E+02   0.122E-03 -.568E-04 -.185E+02   0.867E-18 -.173E-17 -.643E-02   0.372E-07 0.159E-06 0.420E-02
   -.690E+01 0.336E+01 0.190E+02   0.692E+01 -.334E+01 -.190E+02   -.102E-01 -.217E-01 -.311E-01   -.579E-02 0.240E-02 0.676E-02
   -.187E+02 -.408E+01 0.190E+02   0.188E+02 0.415E+01 -.191E+02   -.734E-01 -.714E-01 0.159E-03   -.122E-01 -.471E-02 0.739E-02
   -.129E+02 -.142E+02 0.190E+02   0.130E+02 0.142E+02 -.191E+02   -.985E-01 -.279E-01 0.159E-03   -.102E-01 -.819E-02 0.739E-02
   0.451E+01 0.707E+01 0.184E+02   -.453E+01 -.710E+01 -.184E+02   0.830E-02 0.217E-01 0.186E-01   0.289E-02 0.614E-02 0.641E-02
   0.131E+02 0.759E+01 0.233E+02   -.132E+02 -.761E+01 -.233E+02   0.127E-01 0.732E-02 0.329E-01   0.868E-02 0.501E-02 0.770E-02
   0.838E+01 0.375E+00 0.184E+02   -.841E+01 -.370E+00 -.184E+02   0.230E-01 -.368E-02 0.186E-01   0.676E-02 -.561E-03 0.641E-02
   0.316E-04 -.185E+01 0.125E+02   -.103E-03 0.187E+01 -.125E+02   0.934E-08 -.153E-01 -.396E-01   -.770E-07 -.212E-02 0.527E-02
   -.160E+01 0.924E+00 0.125E+02   0.162E+01 -.935E+00 -.125E+02   -.132E-01 0.764E-02 -.396E-01   -.183E-02 0.106E-02 0.527E-02
   -.108E-04 0.140E+02 0.135E+02   -.139E-03 -.140E+02 -.135E+02   -.230E-07 0.377E-01 -.722E-01   -.557E-07 0.935E-02 0.710E-02
   0.171E+02 0.262E+02 0.297E+02   -.175E+02 -.265E+02 -.298E+02   0.357E+00 0.248E+00 0.955E-01   0.853E-02 0.116E-01 0.577E-02
   0.313E+02 0.173E+01 0.297E+02   -.317E+02 -.191E+01 -.298E+02   0.393E+00 0.185E+00 0.955E-01   0.143E-01 0.156E-02 0.577E-02
   0.121E+02 -.699E+01 0.135E+02   -.122E+02 0.702E+01 -.135E+02   0.326E-01 -.188E-01 -.722E-01   0.810E-02 -.468E-02 0.710E-02
   0.160E+01 0.924E+00 0.125E+02   -.162E+01 -.935E+00 -.125E+02   0.132E-01 0.764E-02 -.396E-01   0.183E-02 0.106E-02 0.527E-02
   -.451E+01 0.707E+01 0.184E+02   0.453E+01 -.710E+01 -.184E+02   -.830E-02 0.217E-01 0.186E-01   -.289E-02 0.614E-02 0.641E-02
   -.171E+02 0.262E+02 0.297E+02   0.175E+02 -.265E+02 -.298E+02   -.357E+00 0.248E+00 0.955E-01   -.853E-02 0.116E-01 0.577E-02
   0.551E-04 -.596E-04 0.738E+02   -.840E-04 0.488E-04 -.773E+02   -.651E-18 0.867E-18 0.343E+01   -.227E-07 0.124E-05 -.632E-02
   0.142E+02 -.280E+02 0.297E+02   -.142E+02 0.284E+02 -.298E+02   0.359E-01 -.433E+00 0.955E-01   0.582E-02 -.132E-01 0.577E-02
   0.386E+01 -.744E+01 0.184E+02   -.388E+01 0.747E+01 -.184E+02   0.147E-01 -.181E-01 0.186E-01   0.387E-02 -.557E-02 0.641E-02
   -.209E+01 -.121E+01 0.186E+02   0.209E+01 0.120E+01 -.187E+02   0.107E-01 0.620E-02 0.233E-01   -.264E-02 -.152E-02 0.549E-02
   -.131E+02 0.759E+01 0.233E+02   0.132E+02 -.761E+01 -.233E+02   -.127E-01 0.732E-02 0.329E-01   -.868E-02 0.501E-02 0.770E-02
   -.313E+02 0.173E+01 0.297E+02   0.317E+02 -.191E+01 -.298E+02   -.393E+00 0.185E+00 0.955E-01   -.143E-01 0.156E-02 0.577E-02
   -.142E+02 -.280E+02 0.297E+02   0.142E+02 0.284E+02 -.298E+02   -.359E-01 -.433E+00 0.955E-01   -.582E-02 -.132E-01 0.577E-02
   -.188E-05 -.152E+02 0.233E+02   -.173E-03 0.152E+02 -.233E+02   0.896E-08 -.146E-01 0.329E-01   -.160E-07 -.100E-01 0.769E-02
   0.209E+01 -.121E+01 0.186E+02   -.209E+01 0.120E+01 -.187E+02   -.107E-01 0.620E-02 0.233E-01   0.264E-02 -.152E-02 0.549E-02
   0.287E-04 0.242E+01 0.186E+02   -.142E-03 -.241E+01 -.187E+02   0.758E-08 -.124E-01 0.233E-01   -.865E-07 0.305E-02 0.550E-02
   -.838E+01 0.375E+00 0.184E+02   0.841E+01 -.370E+00 -.184E+02   -.230E-01 -.368E-02 0.186E-01   -.676E-02 -.561E-03 0.641E-02
   -.121E+02 -.699E+01 0.135E+02   0.122E+02 0.702E+01 -.135E+02   -.326E-01 -.188E-01 -.722E-01   -.810E-02 -.468E-02 0.710E-02
   -.386E+01 -.744E+01 0.184E+02   0.388E+01 0.747E+01 -.184E+02   -.147E-01 -.181E-01 0.186E-01   -.387E-02 -.557E-02 0.641E-02
 -----------------------------------------------------------------------------------------------
   -.190E-02 0.878E-03 -.117E+02   -.135E-12 -.188E-12 0.604E-13   -.711E-16 -.239E-15 0.115E+02   -.167E-06 0.128E-06 0.224E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.47041      5.70516     12.22624         0.000000      0.000000      0.006775
     -6.17550     10.69687      9.94501         0.000317     -0.000183      0.001862
     11.11716      2.13825      9.93540        -0.003101      0.001858     -0.000806
      9.88077      4.27974      9.93540         0.000059     -0.003614     -0.000806
     -3.70562      6.41892      9.94501         0.000000      0.000366      0.001862
     -4.94001      8.55822      9.95872         0.002385      0.001377     -0.002680
     -3.70562     10.69624      9.95872         0.000000     -0.002754     -0.002680
      1.23394      2.13501      9.98055        -0.001486     -0.003902     -0.000404
     -0.00320      4.27702      9.99147         0.002373      0.001370     -0.001625
     -1.23967      6.41943      9.98055        -0.004122      0.000664     -0.000404
     -2.47123      8.55822      9.95872        -0.002385      0.001377     -0.002680
     -1.23574     10.69687      9.94501        -0.000317     -0.000183      0.001862
      3.70687      2.13501      9.98055         0.001486     -0.003902     -0.000404
      2.47041      4.25370     10.12378         0.000000      0.003551      0.004581
      1.21340      6.43090     10.12378         0.003076     -0.001776      0.004581
     -0.00321      8.56105      9.98055        -0.002636      0.003237     -0.000404
      7.41004      0.00032      9.93540         0.003159      0.001756     -0.000806
      6.17571      2.13825      9.93540         0.003101      0.001858     -0.000806
      4.94402      4.27702      9.99147        -0.002373      0.001370     -0.001625
      3.72741      6.43090     10.12378        -0.003076     -0.001776      0.004581
      2.47040      8.56144      9.99147         0.000000     -0.002740     -0.001625
      9.88282      0.00032      9.93540        -0.003159      0.001756     -0.000806
      8.64643      2.13944      9.91939         0.000000      0.000000      0.001750
      7.41209      4.27974      9.93540        -0.000059     -0.003614     -0.000806
      6.18048      6.41943      9.98055         0.004122      0.000664     -0.000404
      4.94402      8.56105      9.98055         0.002636      0.003237     -0.000404
     -0.00141      1.42430      9.94768        -0.000859     -0.002451     -0.002160
     -1.23447      3.56615      9.94463        -0.005695     -0.003288     -0.000115
     -2.47284      5.70494      9.94768        -0.002552      0.000482     -0.002160
     -3.70562      7.84493      9.95422         0.000000      0.004929      0.001653
     -4.94054      9.98387      9.95422         0.004269     -0.002465      0.001653
      2.47041      1.42347      9.97768         0.000000     -0.003706     -0.002627
      1.22970      3.55598     10.02793         0.000693      0.001678      0.003475
     -0.01120      5.70527     10.02793         0.001800     -0.000238      0.003475
     -1.23765      7.84601      9.97768        -0.003210      0.001853     -0.002627
     -2.47070      9.98387      9.95422        -0.004269     -0.002465      0.001653
      4.94223      1.42430      9.94768         0.000859     -0.002451     -0.002160
      3.71112      3.55598     10.02793        -0.000693      0.001678      0.003475
      2.47041      5.70516     10.19893         0.000000      0.000000     -0.016396
      1.22951      7.85424     10.02793         0.001106     -0.001439      0.003475
     -0.00103      9.98625      9.94768        -0.001694      0.001969     -0.002160
      7.41103      1.42618      9.92402         0.001565      0.000903      0.001362
      6.17528      3.56615      9.94463         0.005695     -0.003288     -0.000115
      4.95201      5.70527     10.02793        -0.001800     -0.000238      0.003475
      3.71130      7.85424     10.02793        -0.001106     -0.001439      0.003475
      2.47040      9.98319      9.94463         0.000000      0.006576     -0.000115
      9.88183      1.42618      9.92402        -0.001565      0.000903      0.001362
      8.64643      3.56595      9.92402         0.000000     -0.001807      0.001362
      7.41366      5.70494      9.94768         0.002552      0.000482     -0.002160
      6.17846      7.84601      9.97768         0.003210      0.001853     -0.002627
      4.94184      9.98625      9.94768         0.001694      0.001969     -0.002160
 -----------------------------------------------------------------------------------
    total drift:                               -0.001902      0.000878      0.024323


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




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


    WAVPRE:  VPU time    1.66: CPU time    1.66
    FEWALD:  VPU time    0.01: CPU time    0.01
    GENKIN:  VPU time    0.75: CPU time    0.78
    ORTHCH:  VPU time   99.92: CPU time   50.04
     LOOP+:  VPU time 6988.33: CPU time 3627.94


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


    POTLOK:  VPU time    8.88: CPU time    8.83
    SETDIJ:  VPU time    0.33: CPU time    0.33
    EDDAV :  VPU time 1057.33: CPU time  546.12
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   89.73: CPU time   45.95
    MIXING:  VPU time    0.16: CPU time    0.16
    ------------------------------------------
      LOOP:  VPU time 1156.53: CPU time  601.44

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.4629927E+03  (-0.2185525E-02)
 number of electron  210.0000060 magnetization   -0.0000011
 augmentation part     8.1041273 magnetization    0.0000035

 Broyden mixing:
  rms(total) = 0.78250E-02    rms(broyden)= 0.78234E-02
  rms(prec ) = 0.93581E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33847.90456477
  -1/2 Hartree   DENC   =    -40780.80699801
  -V(xc)+E(xc)   XCENC  =       721.18659059
  PAW double counting   =      4067.91206141    -4104.04873158
  entropy T*S    EENTRO =         0.01541584
  eigenvalues    EBANDS =     -2394.34861614
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.99273949 eV

  energy without entropy =     -463.00815533  energy(sigma->0) =     -462.99787810


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




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


    POTLOK:  VPU time    8.77: CPU time    8.77
    SETDIJ:  VPU time    0.33: CPU time    0.33
    EDDAV :  VPU time 1091.54: CPU time  563.70
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   89.27: CPU time   45.86
    MIXING:  VPU time    0.17: CPU time    0.17
    ------------------------------------------
      LOOP:  VPU time 1190.18: CPU time  618.89

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) : 0.2840951E-03  (-0.6716766E-04)
 number of electron  210.0000060 magnetization   -0.0000029
 augmentation part     8.1019078 magnetization    0.0000127

 Broyden mixing:
  rms(total) = 0.47349E-02    rms(broyden)= 0.47348E-02
  rms(prec ) = 0.58475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3488
  1.3488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33847.90456477
  -1/2 Hartree   DENC   =    -40779.31791246
  -V(xc)+E(xc)   XCENC  =       721.14835703
  PAW double counting   =      4066.87845829    -4103.00629691
  entropy T*S    EENTRO =         0.01529804
  eigenvalues    EBANDS =     -2395.80789779
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.99245539 eV

  energy without entropy =     -463.00775343  energy(sigma->0) =     -462.99755474


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




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


    POTLOK:  VPU time    8.82: CPU time    8.82
    SETDIJ:  VPU time    0.33: CPU time    0.33
    EDDAV :  VPU time  864.24: CPU time  443.02
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   89.17: CPU time   45.92
    MIXING:  VPU time    0.19: CPU time    0.19
    ------------------------------------------
      LOOP:  VPU time  962.86: CPU time  498.33

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.1379830E-03  (-0.2275049E-04)
 number of electron  210.0000060 magnetization   -0.0000056
 augmentation part     8.1042475 magnetization    0.0000100

 Broyden mixing:
  rms(total) = 0.22506E-02    rms(broyden)= 0.22505E-02
  rms(prec ) = 0.32149E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3972
  0.6609  2.1335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33847.90456477
  -1/2 Hartree   DENC   =    -40777.99604539
  -V(xc)+E(xc)   XCENC  =       721.11766878
  PAW double counting   =      4065.95584656    -4102.07964712
  entropy T*S    EENTRO =         0.01528437
  eigenvalues    EBANDS =     -2397.10296302
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.99231741 eV

  energy without entropy =     -463.00760178  energy(sigma->0) =     -462.99741220


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




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


    POTLOK:  VPU time    8.81: CPU time    8.81
    SETDIJ:  VPU time    0.32: CPU time    0.32
    EDDAV :  VPU time  776.08: CPU time  400.51
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time  785.31: CPU time  409.70

 eigenvalue-minimisations  :  2302
 total energy-change (2. order) : 0.2802479E-04  (-0.1267577E-04)
 number of electron  210.0000060 magnetization   -0.0000056
 augmentation part     8.1042475 magnetization    0.0000100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33847.90456477
  -1/2 Hartree   DENC   =    -40776.73631058
  -V(xc)+E(xc)   XCENC  =       721.09462707
  PAW double counting   =      4065.50975797    -4101.62939574
  entropy T*S    EENTRO =         0.01524320
  eigenvalues    EBANDS =     -2398.34374973
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.99228938 eV

  energy without entropy =     -463.00753259  energy(sigma->0) =     -462.99737045


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -57.6260       2 -58.0533       3 -58.0737       4 -58.0737       5 -58.0533
       6 -58.0451       7 -58.0451       8 -58.0605       9 -58.1054      10 -58.0605
      11 -58.0451      12 -58.0533      13 -58.0605      14 -58.4441      15 -58.4441
      16 -58.0605      17 -58.0737      18 -58.0737      19 -58.1054      20 -58.4441
      21 -58.1054      22 -58.0737      23 -58.0852      24 -58.0737      25 -58.0606
      26 -58.0606      27 -58.0460      28 -58.0683      29 -58.0460      30 -58.0195
      31 -58.0195      32 -58.0259      33 -58.0887      34 -58.0887      35 -58.0259
      36 -58.0195      37 -58.0460      38 -58.0887      39 -58.7033      40 -58.0887
      41 -58.0460      42 -58.0596      43 -58.0684      44 -58.0887      45 -58.0888
      46 -58.0684      47 -58.0596      48 -58.0596      49 -58.0460      50 -58.0259
      51 -58.0460
 
 
 
 E-fermi :  -2.5582     XC(G=0):  -2.2461     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1411      1.00000
      2     -21.3186      1.00000
      3     -21.1894      1.00000
      4     -21.1894      1.00000
      5     -21.1642      1.00000
      6     -21.1642      1.00000
      7     -21.1519      1.00000
      8     -19.4414      1.00000
      9     -19.3642      1.00000
     10     -19.3642      1.00000
     11     -19.3358      1.00000
     12     -19.3282      1.00000
     13     -19.3282      1.00000
     14     -18.5280      1.00000
     15     -18.4730      1.00000
     16     -18.4730      1.00000
     17     -18.4342      1.00000
     18     -18.4342      1.00000
     19     -18.4337      1.00000
     20     -16.3814      1.00000
     21     -16.3231      1.00000
     22     -16.3230      1.00000
     23     -16.3056      1.00000
     24     -16.2863      1.00000
     25     -16.2863      1.00000
     26     -15.3587      1.00000
     27     -15.3227      1.00000
     28     -15.3227      1.00000
     29     -15.2863      1.00000
     30     -15.2792      1.00000
     31     -15.2792      1.00000
     32     -14.0086      1.00000
     33     -13.9781      1.00000
     34     -13.9781      1.00000
     35     -13.9497      1.00000
     36     -13.9497      1.00000
     37     -13.9410      1.00000
     38     -11.6623      1.00000
     39     -11.6314      1.00000
     40     -11.6314      1.00000
     41     -11.5837      1.00000
     42     -11.5837      1.00000
     43     -11.5773      1.00000
     44     -11.4935      1.00000
     45     -11.4935      1.00000
     46     -11.4667      1.00000
     47     -11.4543      1.00000
     48     -11.4469      1.00000
     49     -11.4469      1.00000
     50     -10.3905      1.00000
     51     -10.1332      1.00000
     52     -10.1332      1.00000
     53     -10.1080      1.00000
     54     -10.0827      1.00000
     55     -10.0827      1.00000
     56     -10.0678      1.00000
     57      -9.5865      1.00000
     58      -9.1663      1.00000
     59      -9.1663      1.00000
     60      -9.1016      1.00000
     61      -9.1016      1.00000
     62      -9.0887      1.00000
     63      -8.8950      1.00000
     64      -8.8950      1.00000
     65      -8.8393      1.00000
     66      -8.8139      1.00000
     67      -8.8139      1.00000
     68      -8.8028      1.00000
     69      -8.7984      1.00000
     70      -8.7906      1.00000
     71      -8.7906      1.00000
     72      -8.7588      1.00000
     73      -8.7588      1.00000
     74      -8.7525      1.00000
     75      -7.5204      1.00000
     76      -7.2819      1.00000
     77      -7.2819      1.00000
     78      -7.1935      1.00000
     79      -7.1645      1.00000
     80      -7.1645      1.00000
     81      -7.1356      1.00000
     82      -7.0537      1.00000
     83      -7.0537      1.00000
     84      -6.9870      1.00000
     85      -6.9870      1.00000
     86      -6.9729      1.00000
     87      -6.4173      1.00000
     88      -6.2293      1.00000
     89      -6.2293      1.00000
     90      -6.1000      1.00000
     91      -6.1000      1.00000
     92      -6.0875      1.00000
     93      -5.6935      1.00000
     94      -5.6935      1.00000
     95      -4.9202      1.00000
     96      -4.4891      1.00000
     97      -4.4891      1.00000
     98      -4.1386      1.00000
     99      -4.1265      1.00000
    100      -4.1265      1.00000
    101      -3.8135      1.00000
    102      -3.8135      1.00000
    103      -3.6992      1.00000
    104      -3.3425      1.00000
    105      -3.3425      1.00000
    106      -2.3839     -0.00612
    107      -1.3462      0.00000
    108      -1.3150      0.00000
    109      -1.3150      0.00000
    110      -1.3109      0.00000
    111      -1.3109      0.00000
    112      -1.1367      0.00000
    113       0.4258      0.00000
    114       0.4258      0.00000
    115       0.4674      0.00000
    116       0.5251      0.00000
    117       0.5251      0.00000
    118       0.5351      0.00000
    119       0.8042      0.00000
    120       1.3853      0.00000
    121       1.3853      0.00000
    122       1.4545      0.00000
    123       1.7293      0.00000
    124       1.9321      0.00000
    125       1.9321      0.00000
    126       1.9536      0.00000
    127       2.0757      0.00000
    128       2.2089      0.00000
    129       2.2089      0.00000
    130       2.2409      0.00000
    131       2.2409      0.00000
    132       2.2457      0.00000
    133       2.2902      0.00000
    134       2.4620      0.00000
    135       2.4620      0.00000
    136       2.5627      0.00000
    137       2.7338      0.00000
    138       2.7338      0.00000
    139       2.7845      0.00000
    140       2.8836      0.00000
    141       3.0091      0.00000
    142       3.0091      0.00000
    143       3.0765      0.00000
    144       3.0765      0.00000
    145       3.0846      0.00000
    146       3.1207      0.00000
    147       3.5261      0.00000
    148       3.6024      0.00000
    149       3.6024      0.00000
    150       3.9828      0.00000
    151       3.9828      0.00000
    152       3.9961      0.00000
    153       4.0078      0.00000
    154       4.0078      0.00000
    155       4.0699      0.00000
    156       4.1148      0.00000
    157       4.3111      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1043      1.00000
      2     -21.5465      1.00000
      3     -21.3598      1.00000
      4     -21.3266      1.00000
      5     -20.9935      1.00000
      6     -20.9531      1.00000
      7     -20.7775      1.00000
      8     -19.8905      1.00000
      9     -19.8481      1.00000
     10     -19.3376      1.00000
     11     -19.3128      1.00000
     12     -19.1396      1.00000
     13     -18.8188      1.00000
     14     -18.7817      1.00000
     15     -18.7736      1.00000
     16     -18.7559      1.00000
     17     -18.0909      1.00000
     18     -18.0713      1.00000
     19     -17.7431      1.00000
     20     -16.8036      1.00000
     21     -16.7525      1.00000
     22     -16.6761      1.00000
     23     -16.6662      1.00000
     24     -16.2027      1.00000
     25     -16.1907      1.00000
     26     -15.3427      1.00000
     27     -15.3299      1.00000
     28     -14.9842      1.00000
     29     -14.9644      1.00000
     30     -14.9131      1.00000
     31     -14.8304      1.00000
     32     -14.7930      1.00000
     33     -14.4280      1.00000
     34     -14.4226      1.00000
     35     -13.4607      1.00000
     36     -13.4523      1.00000
     37     -12.9678      1.00000
     38     -12.3671      1.00000
     39     -12.3119      1.00000
     40     -12.1814      1.00000
     41     -12.1722      1.00000
     42     -11.8453      1.00000
     43     -11.8408      1.00000
     44     -11.4538      1.00000
     45     -11.4081      1.00000
     46     -10.9925      1.00000
     47     -10.9598      1.00000
     48     -10.7524      1.00000
     49     -10.7365      1.00000
     50     -10.6586      1.00000
     51     -10.6316      1.00000
     52     -10.3327      1.00000
     53      -9.9070      1.00000
     54      -9.8771      1.00000
     55      -9.8369      1.00000
     56      -9.6888      1.00000
     57      -9.4458      1.00000
     58      -9.4348      1.00000
     59      -9.3886      1.00000
     60      -9.3488      1.00000
     61      -9.2931      1.00000
     62      -9.2714      1.00000
     63      -9.0467      1.00000
     64      -9.0331      1.00000
     65      -8.9849      1.00000
     66      -8.9749      1.00000
     67      -8.8664      1.00000
     68      -8.8457      1.00000
     69      -8.8367      1.00000
     70      -8.6702      1.00000
     71      -8.6065      1.00000
     72      -8.3481      1.00000
     73      -8.3268      1.00000
     74      -7.8508      1.00000
     75      -7.8122      1.00000
     76      -7.6288      1.00000
     77      -7.5765      1.00000
     78      -7.5098      1.00000
     79      -7.4855      1.00000
     80      -7.1891      1.00000
     81      -7.0819      1.00000
     82      -7.0647      1.00000
     83      -7.0170      1.00000
     84      -6.8660      1.00000
     85      -6.7489      1.00000
     86      -6.6169      1.00000
     87      -6.4827      1.00000
     88      -6.4458      1.00000
     89      -6.3640      1.00000
     90      -5.9010      1.00000
     91      -5.8570      1.00000
     92      -5.8429      1.00000
     93      -5.7396      1.00000
     94      -5.5602      1.00000
     95      -5.0311      1.00000
     96      -4.6744      1.00000
     97      -4.5684      1.00000
     98      -4.4194      1.00000
     99      -4.2293      1.00000
    100      -4.0609      1.00000
    101      -3.8200      1.00000
    102      -3.7584      1.00000
    103      -3.6819      1.00000
    104      -3.3471      1.00000
    105      -3.3373      1.00000
    106      -2.3754     -0.01370
    107      -1.4982      0.00000
    108      -1.4285      0.00000
    109      -1.0792      0.00000
    110      -1.0513      0.00000
    111      -1.0270      0.00000
    112      -0.9413      0.00000
    113      -0.3434      0.00000
    114       0.0234      0.00000
    115       0.0458      0.00000
    116       0.8097      0.00000
    117       0.9186      0.00000
    118       0.9562      0.00000
    119       1.1816      0.00000
    120       1.3066      0.00000
    121       1.3810      0.00000
    122       1.4208      0.00000
    123       1.4818      0.00000
    124       1.5763      0.00000
    125       1.7427      0.00000
    126       1.8069      0.00000
    127       2.0116      0.00000
    128       2.0130      0.00000
    129       2.1010      0.00000
    130       2.1481      0.00000
    131       2.3763      0.00000
    132       2.4023      0.00000
    133       2.4293      0.00000
    134       2.4911      0.00000
    135       2.6441      0.00000
    136       2.7812      0.00000
    137       2.8322      0.00000
    138       2.8377      0.00000
    139       2.9094      0.00000
    140       2.9919      0.00000
    141       3.0270      0.00000
    142       3.0799      0.00000
    143       3.1962      0.00000
    144       3.2295      0.00000
    145       3.3396      0.00000
    146       3.3469      0.00000
    147       3.4976      0.00000
    148       3.5006      0.00000
    149       3.6075      0.00000
    150       3.7026      0.00000
    151       3.7249      0.00000
    152       3.8484      0.00000
    153       4.0216      0.00000
    154       4.0316      0.00000
    155       4.1483      0.00000
    156       4.1487      0.00000
    157       4.2104      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.9970      1.00000
      2     -21.7958      1.00000
      3     -21.4373      1.00000
      4     -21.4011      1.00000
      5     -20.7002      1.00000
      6     -20.6568      1.00000
      7     -20.3336      1.00000
      8     -20.2946      1.00000
      9     -20.2874      1.00000
     10     -19.7541      1.00000
     11     -19.2328      1.00000
     12     -19.2060      1.00000
     13     -19.0336      1.00000
     14     -19.0204      1.00000
     15     -18.1743      1.00000
     16     -18.1318      1.00000
     17     -17.6548      1.00000
     18     -17.6337      1.00000
     19     -17.4897      1.00000
     20     -17.4470      1.00000
     21     -17.1681      1.00000
     22     -17.1507      1.00000
     23     -17.0679      1.00000
     24     -16.1987      1.00000
     25     -16.1870      1.00000
     26     -15.6905      1.00000
     27     -15.1433      1.00000
     28     -15.1329      1.00000
     29     -14.8280      1.00000
     30     -14.8171      1.00000
     31     -14.5888      1.00000
     32     -14.5725      1.00000
     33     -14.0296      1.00000
     34     -13.9814      1.00000
     35     -13.1820      1.00000
     36     -13.1297      1.00000
     37     -12.9123      1.00000
     38     -12.9049      1.00000
     39     -12.7077      1.00000
     40     -12.6948      1.00000
     41     -12.3482      1.00000
     42     -12.3421      1.00000
     43     -11.9335      1.00000
     44     -11.3144      1.00000
     45     -11.2650      1.00000
     46     -11.0442      1.00000
     47     -11.0122      1.00000
     48     -10.8839      1.00000
     49     -10.4402      1.00000
     50     -10.4007      1.00000
     51     -10.2348      1.00000
     52     -10.0576      1.00000
     53     -10.0475      1.00000
     54      -9.9103      1.00000
     55      -9.8634      1.00000
     56      -9.8347      1.00000
     57      -9.5190      1.00000
     58      -9.5084      1.00000
     59      -9.4967      1.00000
     60      -9.4227      1.00000
     61      -9.4171      1.00000
     62      -9.3816      1.00000
     63      -9.0898      1.00000
     64      -9.0841      1.00000
     65      -9.0474      1.00000
     66      -8.7517      1.00000
     67      -8.6994      1.00000
     68      -8.6593      1.00000
     69      -8.5205      1.00000
     70      -8.3265      1.00000
     71      -8.2655      1.00000
     72      -8.1322      1.00000
     73      -8.1217      1.00000
     74      -8.0551      1.00000
     75      -8.0265      1.00000
     76      -7.9898      1.00000
     77      -7.9841      1.00000
     78      -7.9653      1.00000
     79      -7.5445      1.00000
     80      -7.1934      1.00000
     81      -7.0811      1.00000
     82      -7.0544      1.00000
     83      -6.9573      1.00000
     84      -6.9286      1.00000
     85      -6.7263      1.00000
     86      -6.7031      1.00000
     87      -6.3555      1.00000
     88      -6.3077      1.00000
     89      -6.0437      1.00000
     90      -6.0168      1.00000
     91      -5.7094      1.00000
     92      -5.5533      1.00000
     93      -5.4184      1.00000
     94      -5.3459      1.00000
     95      -5.0730      1.00000
     96      -5.0607      1.00000
     97      -4.9639      1.00000
     98      -4.9507      1.00000
     99      -4.2486      1.00000
    100      -4.0489      1.00000
    101      -3.8571      1.00000
    102      -3.6735      1.00000
    103      -3.6722      1.00000
    104      -3.3248      1.00000
    105      -3.3153      1.00000
    106      -2.3688     -0.01871
    107      -1.5893      0.00000
    108      -1.5047      0.00000
    109      -0.8655      0.00000
    110      -0.7657      0.00000
    111      -0.7212      0.00000
    112      -0.3944      0.00000
    113      -0.3802      0.00000
    114      -0.3477      0.00000
    115      -0.3184      0.00000
    116       0.4501      0.00000
    117       0.4789      0.00000
    118       0.8596      0.00000
    119       1.1749      0.00000
    120       1.1823      0.00000
    121       1.3913      0.00000
    122       1.5010      0.00000
    123       1.5653      0.00000
    124       1.7270      0.00000
    125       1.8119      0.00000
    126       1.8413      0.00000
    127       1.8925      0.00000
    128       2.0158      0.00000
    129       2.1469      0.00000
    130       2.1877      0.00000
    131       2.2710      0.00000
    132       2.4980      0.00000
    133       2.5477      0.00000
    134       2.6104      0.00000
    135       2.7327      0.00000
    136       2.7559      0.00000
    137       2.8237      0.00000
    138       2.9556      0.00000
    139       2.9872      0.00000
    140       3.1014      0.00000
    141       3.1757      0.00000
    142       3.3053      0.00000
    143       3.3218      0.00000
    144       3.4925      0.00000
    145       3.5182      0.00000
    146       3.5538      0.00000
    147       3.5973      0.00000
    148       3.6531      0.00000
    149       3.7431      0.00000
    150       3.7636      0.00000
    151       3.7924      0.00000
    152       3.8024      0.00000
    153       3.9226      0.00000
    154       3.9346      0.00000
    155       3.9769      0.00000
    156       4.0648      0.00000
    157       4.0793      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0316      1.00000
      2     -21.6787      1.00000
      3     -21.6134      1.00000
      4     -21.1051      1.00000
      5     -21.0651      1.00000
      6     -20.5576      1.00000
      7     -20.4960      1.00000
      8     -20.3438      1.00000
      9     -19.8125      1.00000
     10     -19.7787      1.00000
     11     -19.4433      1.00000
     12     -19.4093      1.00000
     13     -18.7350      1.00000
     14     -18.6986      1.00000
     15     -18.3754      1.00000
     16     -18.3394      1.00000
     17     -18.1842      1.00000
     18     -17.4008      1.00000
     19     -17.3630      1.00000
     20     -17.3351      1.00000
     21     -17.3059      1.00000
     22     -16.8661      1.00000
     23     -16.8214      1.00000
     24     -16.6949      1.00000
     25     -15.7389      1.00000
     26     -15.6479      1.00000
     27     -15.3277      1.00000
     28     -15.2959      1.00000
     29     -15.0110      1.00000
     30     -14.6100      1.00000
     31     -14.5533      1.00000
     32     -14.3066      1.00000
     33     -14.2682      1.00000
     34     -13.8930      1.00000
     35     -13.8897      1.00000
     36     -12.9017      1.00000
     37     -12.8182      1.00000
     38     -12.7592      1.00000
     39     -12.7474      1.00000
     40     -12.4576      1.00000
     41     -12.4245      1.00000
     42     -12.0629      1.00000
     43     -12.0413      1.00000
     44     -11.3713      1.00000
     45     -11.3668      1.00000
     46     -11.2946      1.00000
     47     -10.6750      1.00000
     48     -10.6556      1.00000
     49     -10.4175      1.00000
     50     -10.3396      1.00000
     51     -10.2927      1.00000
     52     -10.2320      1.00000
     53     -10.1957      1.00000
     54     -10.1647      1.00000
     55     -10.0864      1.00000
     56      -9.8165      1.00000
     57      -9.6330      1.00000
     58      -9.3485      1.00000
     59      -9.2835      1.00000
     60      -9.1808      1.00000
     61      -9.1645      1.00000
     62      -9.1444      1.00000
     63      -9.1085      1.00000
     64      -9.0881      1.00000
     65      -9.0090      1.00000
     66      -8.9137      1.00000
     67      -8.8689      1.00000
     68      -8.8417      1.00000
     69      -8.5978      1.00000
     70      -8.5891      1.00000
     71      -8.5034      1.00000
     72      -8.3268      1.00000
     73      -8.2074      1.00000
     74      -7.9382      1.00000
     75      -7.9029      1.00000
     76      -7.6840      1.00000
     77      -7.6208      1.00000
     78      -7.5613      1.00000
     79      -7.5218      1.00000
     80      -7.4469      1.00000
     81      -7.4274      1.00000
     82      -7.2207      1.00000
     83      -7.1101      1.00000
     84      -6.6644      1.00000
     85      -6.6429      1.00000
     86      -6.5681      1.00000
     87      -6.3563      1.00000
     88      -6.1566      1.00000
     89      -6.1107      1.00000
     90      -6.0280      1.00000
     91      -5.9408      1.00000
     92      -5.8110      1.00000
     93      -5.4650      1.00000
     94      -5.2965      1.00000
     95      -5.1263      1.00000
     96      -4.9589      1.00000
     97      -4.8879      1.00000
     98      -4.4991      1.00000
     99      -4.4882      1.00000
    100      -4.0407      1.00000
    101      -3.8546      1.00000
    102      -3.8072      1.00000
    103      -3.5907      1.00000
    104      -3.3979      1.00000
    105      -3.1438      1.00014
    106      -2.3810     -0.00890
    107      -1.8690     -0.00001
    108      -1.0296      0.00000
    109      -0.9668      0.00000
    110      -0.9207      0.00000
    111      -0.6799      0.00000
    112      -0.6476      0.00000
    113      -0.5410      0.00000
    114      -0.5245      0.00000
    115       0.3989      0.00000
    116       0.4775      0.00000
    117       0.5437      0.00000
    118       0.8456      0.00000
    119       1.0991      0.00000
    120       1.1281      0.00000
    121       1.2168      0.00000
    122       1.3328      0.00000
    123       1.6752      0.00000
    124       1.6831      0.00000
    125       1.7627      0.00000
    126       1.9022      0.00000
    127       2.0196      0.00000
    128       2.0677      0.00000
    129       2.1250      0.00000
    130       2.3038      0.00000
    131       2.3389      0.00000
    132       2.4398      0.00000
    133       2.5952      0.00000
    134       2.6039      0.00000
    135       2.7397      0.00000
    136       2.8353      0.00000
    137       2.8513      0.00000
    138       2.8654      0.00000
    139       2.8776      0.00000
    140       3.1238      0.00000
    141       3.1761      0.00000
    142       3.2394      0.00000
    143       3.2519      0.00000
    144       3.3196      0.00000
    145       3.3800      0.00000
    146       3.4566      0.00000
    147       3.5063      0.00000
    148       3.6284      0.00000
    149       3.6500      0.00000
    150       3.8147      0.00000
    151       3.8287      0.00000
    152       3.8933      0.00000
    153       3.9646      0.00000
    154       4.0070      0.00000
    155       4.0631      0.00000
    156       4.0639      0.00000
    157       4.1736      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.9201      1.00000
      2     -21.8387      1.00000
      3     -21.6758      1.00000
      4     -21.1236      1.00000
      5     -20.7705      1.00000
      6     -20.7310      1.00000
      7     -20.2228      1.00000
      8     -20.1790      1.00000
      9     -20.0185      1.00000
     10     -19.9950      1.00000
     11     -19.6751      1.00000
     12     -19.6158      1.00000
     13     -18.6058      1.00000
     14     -18.5392      1.00000
     15     -18.0800      1.00000
     16     -18.0271      1.00000
     17     -17.8810      1.00000
     18     -17.8583      1.00000
     19     -17.5536      1.00000
     20     -17.5118      1.00000
     21     -16.9874      1.00000
     22     -16.9670      1.00000
     23     -16.8923      1.00000
     24     -16.8598      1.00000
     25     -15.8351      1.00000
     26     -15.6093      1.00000
     27     -15.5947      1.00000
     28     -15.5631      1.00000
     29     -14.9672      1.00000
     30     -14.2901      1.00000
     31     -14.2538      1.00000
     32     -14.0114      1.00000
     33     -13.7005      1.00000
     34     -13.6887      1.00000
     35     -13.5530      1.00000
     36     -13.5392      1.00000
     37     -13.3484      1.00000
     38     -13.2968      1.00000
     39     -13.0888      1.00000
     40     -12.3584      1.00000
     41     -11.9235      1.00000
     42     -11.8645      1.00000
     43     -11.7971      1.00000
     44     -11.7456      1.00000
     45     -11.4105      1.00000
     46     -11.3931      1.00000
     47     -10.8878      1.00000
     48     -10.8535      1.00000
     49     -10.5320      1.00000
     50     -10.4607      1.00000
     51     -10.2095      1.00000
     52      -9.9556      1.00000
     53      -9.9357      1.00000
     54      -9.8972      1.00000
     55      -9.7554      1.00000
     56      -9.7365      1.00000
     57      -9.7164      1.00000
     58      -9.5412      1.00000
     59      -9.5293      1.00000
     60      -9.5031      1.00000
     61      -9.4933      1.00000
     62      -9.1848      1.00000
     63      -9.1264      1.00000
     64      -8.8156      1.00000
     65      -8.7904      1.00000
     66      -8.7824      1.00000
     67      -8.6856      1.00000
     68      -8.5976      1.00000
     69      -8.4509      1.00000
     70      -8.4323      1.00000
     71      -8.3073      1.00000
     72      -8.2754      1.00000
     73      -8.2045      1.00000
     74      -8.1926      1.00000
     75      -8.1497      1.00000
     76      -7.9737      1.00000
     77      -7.8257      1.00000
     78      -7.7713      1.00000
     79      -7.6598      1.00000
     80      -7.4799      1.00000
     81      -7.3434      1.00000
     82      -7.2631      1.00000
     83      -6.7654      1.00000
     84      -6.6739      1.00000
     85      -6.6181      1.00000
     86      -6.4804      1.00000
     87      -6.2943      1.00000
     88      -6.2223      1.00000
     89      -6.1541      1.00000
     90      -5.9829      1.00000
     91      -5.7032      1.00000
     92      -5.5503      1.00000
     93      -5.5225      1.00000
     94      -5.3171      1.00000
     95      -5.1635      1.00000
     96      -4.9824      1.00000
     97      -4.9692      1.00000
     98      -4.9541      1.00000
     99      -4.5053      1.00000
    100      -4.0265      1.00000
    101      -3.8847      1.00000
    102      -3.8199      1.00000
    103      -3.5648      1.00000
    104      -3.4087      1.00000
    105      -2.9427      1.01018
    106      -2.4143      0.03350
    107      -2.0697     -0.00149
    108      -0.9579      0.00000
    109      -0.9197      0.00000
    110      -0.9148      0.00000
    111      -0.8560      0.00000
    112      -0.2404      0.00000
    113      -0.2104      0.00000
    114      -0.0713      0.00000
    115      -0.0417      0.00000
    116       0.2225      0.00000
    117       0.2707      0.00000
    118       0.7804      0.00000
    119       0.8389      0.00000
    120       0.9287      0.00000
    121       1.0720      0.00000
    122       1.3361      0.00000
    123       1.6505      0.00000
    124       1.6993      0.00000
    125       1.8435      0.00000
    126       2.0348      0.00000
    127       2.1134      0.00000
    128       2.1532      0.00000
    129       2.2233      0.00000
    130       2.3703      0.00000
    131       2.4188      0.00000
    132       2.4852      0.00000
    133       2.5429      0.00000
    134       2.7810      0.00000
    135       2.8241      0.00000
    136       3.0034      0.00000
    137       3.0412      0.00000
    138       3.0484      0.00000
    139       3.0948      0.00000
    140       3.1395      0.00000
    141       3.1619      0.00000
    142       3.2269      0.00000
    143       3.2581      0.00000
    144       3.3415      0.00000
    145       3.4486      0.00000
    146       3.4842      0.00000
    147       3.5091      0.00000
    148       3.5218      0.00000
    149       3.5374      0.00000
    150       3.6468      0.00000
    151       3.6820      0.00000
    152       3.7005      0.00000
    153       3.7497      0.00000
    154       3.8975      0.00000
    155       3.9916      0.00000
    156       4.0213      0.00000
    157       4.0519      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1411      1.00000
      2     -21.3186      1.00000
      3     -21.1894      1.00000
      4     -21.1894      1.00000
      5     -21.1642      1.00000
      6     -21.1642      1.00000
      7     -21.1519      1.00000
      8     -19.4414      1.00000
      9     -19.3642      1.00000
     10     -19.3642      1.00000
     11     -19.3358      1.00000
     12     -19.3282      1.00000
     13     -19.3282      1.00000
     14     -18.5280      1.00000
     15     -18.4730      1.00000
     16     -18.4730      1.00000
     17     -18.4342      1.00000
     18     -18.4342      1.00000
     19     -18.4337      1.00000
     20     -16.3814      1.00000
     21     -16.3231      1.00000
     22     -16.3230      1.00000
     23     -16.3056      1.00000
     24     -16.2863      1.00000
     25     -16.2863      1.00000
     26     -15.3587      1.00000
     27     -15.3227      1.00000
     28     -15.3227      1.00000
     29     -15.2863      1.00000
     30     -15.2792      1.00000
     31     -15.2792      1.00000
     32     -14.0086      1.00000
     33     -13.9781      1.00000
     34     -13.9781      1.00000
     35     -13.9497      1.00000
     36     -13.9497      1.00000
     37     -13.9410      1.00000
     38     -11.6623      1.00000
     39     -11.6314      1.00000
     40     -11.6314      1.00000
     41     -11.5837      1.00000
     42     -11.5837      1.00000
     43     -11.5773      1.00000
     44     -11.4935      1.00000
     45     -11.4935      1.00000
     46     -11.4667      1.00000
     47     -11.4543      1.00000
     48     -11.4469      1.00000
     49     -11.4469      1.00000
     50     -10.3905      1.00000
     51     -10.1332      1.00000
     52     -10.1332      1.00000
     53     -10.1080      1.00000
     54     -10.0827      1.00000
     55     -10.0827      1.00000
     56     -10.0678      1.00000
     57      -9.5865      1.00000
     58      -9.1663      1.00000
     59      -9.1663      1.00000
     60      -9.1016      1.00000
     61      -9.1016      1.00000
     62      -9.0887      1.00000
     63      -8.8950      1.00000
     64      -8.8950      1.00000
     65      -8.8393      1.00000
     66      -8.8139      1.00000
     67      -8.8139      1.00000
     68      -8.8028      1.00000
     69      -8.7984      1.00000
     70      -8.7906      1.00000
     71      -8.7906      1.00000
     72      -8.7588      1.00000
     73      -8.7588      1.00000
     74      -8.7525      1.00000
     75      -7.5204      1.00000
     76      -7.2819      1.00000
     77      -7.2819      1.00000
     78      -7.1935      1.00000
     79      -7.1645      1.00000
     80      -7.1645      1.00000
     81      -7.1356      1.00000
     82      -7.0537      1.00000
     83      -7.0537      1.00000
     84      -6.9870      1.00000
     85      -6.9870      1.00000
     86      -6.9729      1.00000
     87      -6.4173      1.00000
     88      -6.2293      1.00000
     89      -6.2293      1.00000
     90      -6.1000      1.00000
     91      -6.1000      1.00000
     92      -6.0875      1.00000
     93      -5.6935      1.00000
     94      -5.6935      1.00000
     95      -4.9202      1.00000
     96      -4.4891      1.00000
     97      -4.4891      1.00000
     98      -4.1386      1.00000
     99      -4.1265      1.00000
    100      -4.1265      1.00000
    101      -3.8135      1.00000
    102      -3.8135      1.00000
    103      -3.6992      1.00000
    104      -3.3425      1.00000
    105      -3.3425      1.00000
    106      -2.3839     -0.00611
    107      -1.3462      0.00000
    108      -1.3150      0.00000
    109      -1.3150      0.00000
    110      -1.3109      0.00000
    111      -1.3109      0.00000
    112      -1.1367      0.00000
    113       0.4258      0.00000
    114       0.4258      0.00000
    115       0.4674      0.00000
    116       0.5251      0.00000
    117       0.5251      0.00000
    118       0.5351      0.00000
    119       0.8042      0.00000
    120       1.3853      0.00000
    121       1.3853      0.00000
    122       1.4545      0.00000
    123       1.7292      0.00000
    124       1.9321      0.00000
    125       1.9321      0.00000
    126       1.9536      0.00000
    127       2.0757      0.00000
    128       2.2089      0.00000
    129       2.2089      0.00000
    130       2.2409      0.00000
    131       2.2409      0.00000
    132       2.2457      0.00000
    133       2.2903      0.00000
    134       2.4620      0.00000
    135       2.4620      0.00000
    136       2.5625      0.00000
    137       2.7337      0.00000
    138       2.7337      0.00000
    139       2.7845      0.00000
    140       2.8837      0.00000
    141       3.0090      0.00000
    142       3.0090      0.00000
    143       3.0765      0.00000
    144       3.0765      0.00000
    145       3.0847      0.00000
    146       3.1206      0.00000
    147       3.5261      0.00000
    148       3.6022      0.00000
    149       3.6023      0.00000
    150       3.9827      0.00000
    151       3.9827      0.00000
    152       3.9960      0.00000
    153       4.0077      0.00000
    154       4.0077      0.00000
    155       4.0699      0.00000
    156       4.1147      0.00000
    157       4.3111      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1043      1.00000
      2     -21.5465      1.00000
      3     -21.3598      1.00000
      4     -21.3266      1.00000
      5     -20.9935      1.00000
      6     -20.9531      1.00000
      7     -20.7775      1.00000
      8     -19.8905      1.00000
      9     -19.8481      1.00000
     10     -19.3376      1.00000
     11     -19.3128      1.00000
     12     -19.1396      1.00000
     13     -18.8188      1.00000
     14     -18.7817      1.00000
     15     -18.7736      1.00000
     16     -18.7559      1.00000
     17     -18.0909      1.00000
     18     -18.0713      1.00000
     19     -17.7431      1.00000
     20     -16.8036      1.00000
     21     -16.7525      1.00000
     22     -16.6761      1.00000
     23     -16.6662      1.00000
     24     -16.2027      1.00000
     25     -16.1907      1.00000
     26     -15.3427      1.00000
     27     -15.3299      1.00000
     28     -14.9842      1.00000
     29     -14.9644      1.00000
     30     -14.9131      1.00000
     31     -14.8304      1.00000
     32     -14.7930      1.00000
     33     -14.4280      1.00000
     34     -14.4226      1.00000
     35     -13.4607      1.00000
     36     -13.4523      1.00000
     37     -12.9678      1.00000
     38     -12.3671      1.00000
     39     -12.3119      1.00000
     40     -12.1814      1.00000
     41     -12.1722      1.00000
     42     -11.8453      1.00000
     43     -11.8408      1.00000
     44     -11.4538      1.00000
     45     -11.4081      1.00000
     46     -10.9925      1.00000
     47     -10.9598      1.00000
     48     -10.7524      1.00000
     49     -10.7365      1.00000
     50     -10.6586      1.00000
     51     -10.6316      1.00000
     52     -10.3327      1.00000
     53      -9.9070      1.00000
     54      -9.8771      1.00000
     55      -9.8369      1.00000
     56      -9.6888      1.00000
     57      -9.4458      1.00000
     58      -9.4348      1.00000
     59      -9.3886      1.00000
     60      -9.3488      1.00000
     61      -9.2931      1.00000
     62      -9.2714      1.00000
     63      -9.0467      1.00000
     64      -9.0331      1.00000
     65      -8.9849      1.00000
     66      -8.9749      1.00000
     67      -8.8664      1.00000
     68      -8.8457      1.00000
     69      -8.8367      1.00000
     70      -8.6702      1.00000
     71      -8.6065      1.00000
     72      -8.3481      1.00000
     73      -8.3268      1.00000
     74      -7.8508      1.00000
     75      -7.8122      1.00000
     76      -7.6288      1.00000
     77      -7.5765      1.00000
     78      -7.5098      1.00000
     79      -7.4855      1.00000
     80      -7.1891      1.00000
     81      -7.0819      1.00000
     82      -7.0647      1.00000
     83      -7.0170      1.00000
     84      -6.8660      1.00000
     85      -6.7489      1.00000
     86      -6.6169      1.00000
     87      -6.4827      1.00000
     88      -6.4458      1.00000
     89      -6.3640      1.00000
     90      -5.9010      1.00000
     91      -5.8570      1.00000
     92      -5.8429      1.00000
     93      -5.7396      1.00000
     94      -5.5602      1.00000
     95      -5.0311      1.00000
     96      -4.6744      1.00000
     97      -4.5684      1.00000
     98      -4.4194      1.00000
     99      -4.2293      1.00000
    100      -4.0609      1.00000
    101      -3.8200      1.00000
    102      -3.7584      1.00000
    103      -3.6819      1.00000
    104      -3.3471      1.00000
    105      -3.3373      1.00000
    106      -2.3754     -0.01370
    107      -1.4982      0.00000
    108      -1.4285      0.00000
    109      -1.0792      0.00000
    110      -1.0513      0.00000
    111      -1.0270      0.00000
    112      -0.9413      0.00000
    113      -0.3434      0.00000
    114       0.0234      0.00000
    115       0.0458      0.00000
    116       0.8097      0.00000
    117       0.9186      0.00000
    118       0.9562      0.00000
    119       1.1816      0.00000
    120       1.3066      0.00000
    121       1.3810      0.00000
    122       1.4208      0.00000
    123       1.4818      0.00000
    124       1.5763      0.00000
    125       1.7426      0.00000
    126       1.8069      0.00000
    127       2.0117      0.00000
    128       2.0130      0.00000
    129       2.1010      0.00000
    130       2.1481      0.00000
    131       2.3763      0.00000
    132       2.4023      0.00000
    133       2.4293      0.00000
    134       2.4910      0.00000
    135       2.6440      0.00000
    136       2.7812      0.00000
    137       2.8322      0.00000
    138       2.8377      0.00000
    139       2.9094      0.00000
    140       2.9919      0.00000
    141       3.0270      0.00000
    142       3.0799      0.00000
    143       3.1962      0.00000
    144       3.2295      0.00000
    145       3.3395      0.00000
    146       3.3468      0.00000
    147       3.4976      0.00000
    148       3.5005      0.00000
    149       3.6074      0.00000
    150       3.7025      0.00000
    151       3.7248      0.00000
    152       3.8483      0.00000
    153       4.0215      0.00000
    154       4.0315      0.00000
    155       4.1483      0.00000
    156       4.1486      0.00000
    157       4.2104      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.9970      1.00000
      2     -21.7958      1.00000
      3     -21.4373      1.00000
      4     -21.4011      1.00000
      5     -20.7002      1.00000
      6     -20.6568      1.00000
      7     -20.3336      1.00000
      8     -20.2946      1.00000
      9     -20.2874      1.00000
     10     -19.7541      1.00000
     11     -19.2328      1.00000
     12     -19.2060      1.00000
     13     -19.0336      1.00000
     14     -19.0204      1.00000
     15     -18.1743      1.00000
     16     -18.1318      1.00000
     17     -17.6548      1.00000
     18     -17.6337      1.00000
     19     -17.4897      1.00000
     20     -17.4470      1.00000
     21     -17.1681      1.00000
     22     -17.1507      1.00000
     23     -17.0679      1.00000
     24     -16.1987      1.00000
     25     -16.1870      1.00000
     26     -15.6905      1.00000
     27     -15.1433      1.00000
     28     -15.1329      1.00000
     29     -14.8280      1.00000
     30     -14.8171      1.00000
     31     -14.5888      1.00000
     32     -14.5725      1.00000
     33     -14.0296      1.00000
     34     -13.9814      1.00000
     35     -13.1820      1.00000
     36     -13.1297      1.00000
     37     -12.9123      1.00000
     38     -12.9049      1.00000
     39     -12.7077      1.00000
     40     -12.6948      1.00000
     41     -12.3482      1.00000
     42     -12.3421      1.00000
     43     -11.9335      1.00000
     44     -11.3144      1.00000
     45     -11.2650      1.00000
     46     -11.0442      1.00000
     47     -11.0122      1.00000
     48     -10.8839      1.00000
     49     -10.4402      1.00000
     50     -10.4007      1.00000
     51     -10.2348      1.00000
     52     -10.0576      1.00000
     53     -10.0475      1.00000
     54      -9.9103      1.00000
     55      -9.8634      1.00000
     56      -9.8347      1.00000
     57      -9.5190      1.00000
     58      -9.5084      1.00000
     59      -9.4967      1.00000
     60      -9.4227      1.00000
     61      -9.4171      1.00000
     62      -9.3816      1.00000
     63      -9.0898      1.00000
     64      -9.0841      1.00000
     65      -9.0474      1.00000
     66      -8.7517      1.00000
     67      -8.6994      1.00000
     68      -8.6593      1.00000
     69      -8.5205      1.00000
     70      -8.3265      1.00000
     71      -8.2655      1.00000
     72      -8.1322      1.00000
     73      -8.1217      1.00000
     74      -8.0551      1.00000
     75      -8.0265      1.00000
     76      -7.9898      1.00000
     77      -7.9841      1.00000
     78      -7.9653      1.00000
     79      -7.5445      1.00000
     80      -7.1934      1.00000
     81      -7.0811      1.00000
     82      -7.0544      1.00000
     83      -6.9573      1.00000
     84      -6.9286      1.00000
     85      -6.7263      1.00000
     86      -6.7031      1.00000
     87      -6.3555      1.00000
     88      -6.3077      1.00000
     89      -6.0437      1.00000
     90      -6.0168      1.00000
     91      -5.7094      1.00000
     92      -5.5533      1.00000
     93      -5.4184      1.00000
     94      -5.3459      1.00000
     95      -5.0730      1.00000
     96      -5.0607      1.00000
     97      -4.9639      1.00000
     98      -4.9507      1.00000
     99      -4.2486      1.00000
    100      -4.0489      1.00000
    101      -3.8571      1.00000
    102      -3.6735      1.00000
    103      -3.6722      1.00000
    104      -3.3248      1.00000
    105      -3.3153      1.00000
    106      -2.3688     -0.01871
    107      -1.5893      0.00000
    108      -1.5047      0.00000
    109      -0.8655      0.00000
    110      -0.7657      0.00000
    111      -0.7212      0.00000
    112      -0.3944      0.00000
    113      -0.3802      0.00000
    114      -0.3477      0.00000
    115      -0.3184      0.00000
    116       0.4501      0.00000
    117       0.4789      0.00000
    118       0.8596      0.00000
    119       1.1749      0.00000
    120       1.1823      0.00000
    121       1.3913      0.00000
    122       1.5010      0.00000
    123       1.5653      0.00000
    124       1.7270      0.00000
    125       1.8119      0.00000
    126       1.8413      0.00000
    127       1.8925      0.00000
    128       2.0158      0.00000
    129       2.1469      0.00000
    130       2.1876      0.00000
    131       2.2710      0.00000
    132       2.4980      0.00000
    133       2.5477      0.00000
    134       2.6104      0.00000
    135       2.7326      0.00000
    136       2.7558      0.00000
    137       2.8236      0.00000
    138       2.9555      0.00000
    139       2.9872      0.00000
    140       3.1013      0.00000
    141       3.1757      0.00000
    142       3.3053      0.00000
    143       3.3219      0.00000
    144       3.4925      0.00000
    145       3.5181      0.00000
    146       3.5537      0.00000
    147       3.5972      0.00000
    148       3.6530      0.00000
    149       3.7430      0.00000
    150       3.7635      0.00000
    151       3.7924      0.00000
    152       3.8024      0.00000
    153       3.9226      0.00000
    154       3.9347      0.00000
    155       3.9770      0.00000
    156       4.0648      0.00000
    157       4.0793      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0316      1.00000
      2     -21.6787      1.00000
      3     -21.6134      1.00000
      4     -21.1051      1.00000
      5     -21.0651      1.00000
      6     -20.5576      1.00000
      7     -20.4960      1.00000
      8     -20.3438      1.00000
      9     -19.8125      1.00000
     10     -19.7787      1.00000
     11     -19.4433      1.00000
     12     -19.4093      1.00000
     13     -18.7350      1.00000
     14     -18.6986      1.00000
     15     -18.3754      1.00000
     16     -18.3394      1.00000
     17     -18.1842      1.00000
     18     -17.4008      1.00000
     19     -17.3630      1.00000
     20     -17.3351      1.00000
     21     -17.3059      1.00000
     22     -16.8661      1.00000
     23     -16.8214      1.00000
     24     -16.6949      1.00000
     25     -15.7389      1.00000
     26     -15.6479      1.00000
     27     -15.3277      1.00000
     28     -15.2959      1.00000
     29     -15.0110      1.00000
     30     -14.6100      1.00000
     31     -14.5533      1.00000
     32     -14.3066      1.00000
     33     -14.2682      1.00000
     34     -13.8930      1.00000
     35     -13.8897      1.00000
     36     -12.9017      1.00000
     37     -12.8182      1.00000
     38     -12.7592      1.00000
     39     -12.7474      1.00000
     40     -12.4576      1.00000
     41     -12.4245      1.00000
     42     -12.0629      1.00000
     43     -12.0413      1.00000
     44     -11.3713      1.00000
     45     -11.3668      1.00000
     46     -11.2946      1.00000
     47     -10.6750      1.00000
     48     -10.6556      1.00000
     49     -10.4175      1.00000
     50     -10.3396      1.00000
     51     -10.2927      1.00000
     52     -10.2320      1.00000
     53     -10.1957      1.00000
     54     -10.1647      1.00000
     55     -10.0864      1.00000
     56      -9.8165      1.00000
     57      -9.6330      1.00000
     58      -9.3485      1.00000
     59      -9.2835      1.00000
     60      -9.1808      1.00000
     61      -9.1645      1.00000
     62      -9.1444      1.00000
     63      -9.1085      1.00000
     64      -9.0881      1.00000
     65      -9.0090      1.00000
     66      -8.9137      1.00000
     67      -8.8689      1.00000
     68      -8.8417      1.00000
     69      -8.5978      1.00000
     70      -8.5891      1.00000
     71      -8.5034      1.00000
     72      -8.3268      1.00000
     73      -8.2074      1.00000
     74      -7.9382      1.00000
     75      -7.9029      1.00000
     76      -7.6840      1.00000
     77      -7.6208      1.00000
     78      -7.5613      1.00000
     79      -7.5218      1.00000
     80      -7.4469      1.00000
     81      -7.4274      1.00000
     82      -7.2207      1.00000
     83      -7.1101      1.00000
     84      -6.6644      1.00000
     85      -6.6429      1.00000
     86      -6.5681      1.00000
     87      -6.3563      1.00000
     88      -6.1566      1.00000
     89      -6.1107      1.00000
     90      -6.0280      1.00000
     91      -5.9408      1.00000
     92      -5.8110      1.00000
     93      -5.4650      1.00000
     94      -5.2965      1.00000
     95      -5.1263      1.00000
     96      -4.9589      1.00000
     97      -4.8879      1.00000
     98      -4.4991      1.00000
     99      -4.4882      1.00000
    100      -4.0407      1.00000
    101      -3.8546      1.00000
    102      -3.8071      1.00000
    103      -3.5907      1.00000
    104      -3.3979      1.00000
    105      -3.1438      1.00014
    106      -2.3810     -0.00890
    107      -1.8690     -0.00001
    108      -1.0296      0.00000
    109      -0.9668      0.00000
    110      -0.9207      0.00000
    111      -0.6799      0.00000
    112      -0.6476      0.00000
    113      -0.5410      0.00000
    114      -0.5245      0.00000
    115       0.3989      0.00000
    116       0.4775      0.00000
    117       0.5437      0.00000
    118       0.8456      0.00000
    119       1.0991      0.00000
    120       1.1281      0.00000
    121       1.2167      0.00000
    122       1.3328      0.00000
    123       1.6752      0.00000
    124       1.6831      0.00000
    125       1.7627      0.00000
    126       1.9021      0.00000
    127       2.0196      0.00000
    128       2.0677      0.00000
    129       2.1250      0.00000
    130       2.3038      0.00000
    131       2.3388      0.00000
    132       2.4398      0.00000
    133       2.5951      0.00000
    134       2.6039      0.00000
    135       2.7396      0.00000
    136       2.8352      0.00000
    137       2.8513      0.00000
    138       2.8654      0.00000
    139       2.8777      0.00000
    140       3.1238      0.00000
    141       3.1760      0.00000
    142       3.2394      0.00000
    143       3.2519      0.00000
    144       3.3195      0.00000
    145       3.3800      0.00000
    146       3.4566      0.00000
    147       3.5063      0.00000
    148       3.6284      0.00000
    149       3.6500      0.00000
    150       3.8146      0.00000
    151       3.8287      0.00000
    152       3.8932      0.00000
    153       3.9646      0.00000
    154       4.0069      0.00000
    155       4.0630      0.00000
    156       4.0639      0.00000
    157       4.1768      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.9201      1.00000
      2     -21.8387      1.00000
      3     -21.6758      1.00000
      4     -21.1236      1.00000
      5     -20.7705      1.00000
      6     -20.7310      1.00000
      7     -20.2228      1.00000
      8     -20.1790      1.00000
      9     -20.0185      1.00000
     10     -19.9950      1.00000
     11     -19.6751      1.00000
     12     -19.6158      1.00000
     13     -18.6058      1.00000
     14     -18.5392      1.00000
     15     -18.0800      1.00000
     16     -18.0271      1.00000
     17     -17.8810      1.00000
     18     -17.8583      1.00000
     19     -17.5536      1.00000
     20     -17.5118      1.00000
     21     -16.9874      1.00000
     22     -16.9670      1.00000
     23     -16.8923      1.00000
     24     -16.8598      1.00000
     25     -15.8351      1.00000
     26     -15.6093      1.00000
     27     -15.5947      1.00000
     28     -15.5631      1.00000
     29     -14.9672      1.00000
     30     -14.2901      1.00000
     31     -14.2538      1.00000
     32     -14.0114      1.00000
     33     -13.7005      1.00000
     34     -13.6887      1.00000
     35     -13.5530      1.00000
     36     -13.5392      1.00000
     37     -13.3484      1.00000
     38     -13.2968      1.00000
     39     -13.0888      1.00000
     40     -12.3584      1.00000
     41     -11.9235      1.00000
     42     -11.8645      1.00000
     43     -11.7971      1.00000
     44     -11.7456      1.00000
     45     -11.4105      1.00000
     46     -11.3931      1.00000
     47     -10.8878      1.00000
     48     -10.8535      1.00000
     49     -10.5320      1.00000
     50     -10.4607      1.00000
     51     -10.2095      1.00000
     52      -9.9556      1.00000
     53      -9.9357      1.00000
     54      -9.8972      1.00000
     55      -9.7554      1.00000
     56      -9.7365      1.00000
     57      -9.7164      1.00000
     58      -9.5412      1.00000
     59      -9.5293      1.00000
     60      -9.5031      1.00000
     61      -9.4933      1.00000
     62      -9.1848      1.00000
     63      -9.1264      1.00000
     64      -8.8156      1.00000
     65      -8.7904      1.00000
     66      -8.7824      1.00000
     67      -8.6856      1.00000
     68      -8.5976      1.00000
     69      -8.4509      1.00000
     70      -8.4323      1.00000
     71      -8.3073      1.00000
     72      -8.2754      1.00000
     73      -8.2045      1.00000
     74      -8.1926      1.00000
     75      -8.1497      1.00000
     76      -7.9737      1.00000
     77      -7.8257      1.00000
     78      -7.7713      1.00000
     79      -7.6598      1.00000
     80      -7.4799      1.00000
     81      -7.3434      1.00000
     82      -7.2631      1.00000
     83      -6.7654      1.00000
     84      -6.6739      1.00000
     85      -6.6181      1.00000
     86      -6.4804      1.00000
     87      -6.2943      1.00000
     88      -6.2223      1.00000
     89      -6.1541      1.00000
     90      -5.9829      1.00000
     91      -5.7032      1.00000
     92      -5.5503      1.00000
     93      -5.5225      1.00000
     94      -5.3171      1.00000
     95      -5.1635      1.00000
     96      -4.9824      1.00000
     97      -4.9692      1.00000
     98      -4.9541      1.00000
     99      -4.5053      1.00000
    100      -4.0265      1.00000
    101      -3.8847      1.00000
    102      -3.8199      1.00000
    103      -3.5648      1.00000
    104      -3.4087      1.00000
    105      -2.9427      1.01018
    106      -2.4143      0.03351
    107      -2.0697     -0.00149
    108      -0.9579      0.00000
    109      -0.9197      0.00000
    110      -0.9148      0.00000
    111      -0.8560      0.00000
    112      -0.2404      0.00000
    113      -0.2104      0.00000
    114      -0.0713      0.00000
    115      -0.0417      0.00000
    116       0.2225      0.00000
    117       0.2707      0.00000
    118       0.7804      0.00000
    119       0.8389      0.00000
    120       0.9287      0.00000
    121       1.0720      0.00000
    122       1.3362      0.00000
    123       1.6504      0.00000
    124       1.6993      0.00000
    125       1.8434      0.00000
    126       2.0347      0.00000
    127       2.1134      0.00000
    128       2.1532      0.00000
    129       2.2234      0.00000
    130       2.3702      0.00000
    131       2.4188      0.00000
    132       2.4852      0.00000
    133       2.5428      0.00000
    134       2.7809      0.00000
    135       2.8240      0.00000
    136       3.0034      0.00000
    137       3.0411      0.00000
    138       3.0483      0.00000
    139       3.0948      0.00000
    140       3.1395      0.00000
    141       3.1618      0.00000
    142       3.2268      0.00000
    143       3.2581      0.00000
    144       3.3414      0.00000
    145       3.4486      0.00000
    146       3.4841      0.00000
    147       3.5091      0.00000
    148       3.5218      0.00000
    149       3.5374      0.00000
    150       3.6468      0.00000
    151       3.6819      0.00000
    152       3.7004      0.00000
    153       3.7497      0.00000
    154       3.8974      0.00000
    155       3.9916      0.00000
    156       4.0212      0.00000
    157       4.0519      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8958   -5.7416    4.0739   -2.3157    0.9421   16.9109    0.0943   -0.0491    0.0886   -0.1157
x    -3.1824   -0.1536    0.0924   -0.0533    0.0385   -2.9487   -0.0759    0.0399   -0.0206    0.0116
x    -0.0969   -0.0024    0.0028   -0.0020    0.0011   -0.0239   -0.0006    0.0003   -0.0003    0.0003
x    -0.0036   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8958    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036   -0.0001    0.0008    0.0001   -0.0005   -0.0969    0.0025    0.0665   -0.0296
y    -0.0085   -3.1825    0.4425    0.0442    0.0117    3.0311
z   201.8958   -1.2388    0.1622   -0.0219   -0.0162    0.0799   -0.0040   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0888   -0.0010    0.0002    0.0003    0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0010   -0.0003   -0.0001   -0.0001
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -16.6488
z    -0.4986   -0.2008   -0.0016    0.0896   -0.0849   -0.0022
 total charge-density along one line
x   210.0000   -8.9177    6.8636   -4.5503    2.5420   16.9116    0.5845   -0.1798    0.0136    0.0366
x    -2.7788   -0.0483    0.0484   -0.0489    0.0465   -2.2508   -0.0501    0.0290   -0.0192    0.0140
x    -0.0897   -0.0020    0.0034   -0.0025    0.0013   -0.0362   -0.0010    0.0005   -0.0003    0.0002
x    -0.0057    0.0000   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
x    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.9177    6.8636   -4.5503    2.5420   16.9116    0.5845   -0.1798    0.0136    0.0366
y    -2.7788   -0.0483    0.0484   -0.0489    0.0465   -2.2508   -0.0501    0.0290   -0.0192    0.0140
y    -0.0897   -0.0020    0.0034   -0.0025    0.0013   -0.0362   -0.0010    0.0005   -0.0003    0.0002
y    -0.0057    0.0000   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -204.7741  190.8732 -172.5990  154.1943 -137.8418  123.3503 -109.3122   94.6117  -79.2587
z    64.2507  -50.8406   39.8272  -31.2778   24.7099  -19.4866   15.1384  -11.4626    8.4343   -6.0571
z     4.2692   -2.9427    1.9392   -1.1611    0.5641   -0.1341   -0.1444    0.3035   -0.3851    0.4250
z    -0.4424    0.4418   -0.4220    0.3850   -0.3382    0.2907   -0.2484    0.2123   -0.1806    0.1512
z    -0.1241    0.1005   -0.0817    0.0674   -0.0564    0.0472   -0.0392    0.0324   -0.0271    0.0230
z    -0.0197    0.0167   -0.0138    0.0112   -0.0091    0.0074   -0.0059    0.0046   -0.0033    0.0022
z    -0.0014    0.0009   -0.0005    0.0001    0.0003   -0.0005    0.0006   -0.0005    0.0005   -0.0004
z     0.0004   -0.0003    0.0002    0.0000   -0.0001    0.0001   -0.0002    0.0002   -0.0002    0.0003
z    -0.0003    0.0002   -0.0002    0.0002   -0.0001    0.0001   -0.0001    0.0000    0.0000   -0.0001
z     0.0001   -0.0001    0.0001   -0.0001    0.0001   -0.0001    0.0001   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.691   0.000   0.000   0.005   0.000   0.163   0.000   0.000
  0.000 -10.879   0.000   0.000   0.005   0.000   0.186   0.000
  0.000   0.000 -11.011   0.000   0.000   0.000   0.000   0.202
  0.005   0.000   0.000 -10.879   0.000  -0.001   0.000   0.000
  0.000   0.005   0.000   0.000 -10.691   0.000  -0.001   0.000
  0.163   0.000   0.000  -0.001   0.000   0.180   0.000   0.000
  0.000   0.186   0.000   0.000  -0.001   0.000   0.177   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
 -0.001   0.000   0.000   0.186   0.000   0.000   0.000   0.000
  0.000  -0.001   0.000   0.000   0.163   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000  -0.005   0.000   0.000   0.000   0.000   0.000
  0.000   0.028   0.000   0.000  -0.001   0.000  -0.003   0.000
  0.000   0.000   0.027   0.000   0.000   0.000   0.000  -0.003
 -0.001   0.000   0.000   0.028   0.000   0.000   0.000   0.000
  0.000  -0.021   0.000   0.000   0.001   0.000   0.003   0.000
  0.000   0.000  -0.019   0.000   0.000   0.000   0.000   0.002
  0.001   0.000   0.000  -0.021   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.691   0.000   0.000   0.005   0.000   0.163   0.000   0.000
  0.000 -10.879   0.000   0.000   0.005   0.000   0.186   0.000
  0.000   0.000 -11.011   0.000   0.000   0.000   0.000   0.202
  0.005   0.000   0.000 -10.879   0.000  -0.001   0.000   0.000
  0.000   0.005   0.000   0.000 -10.691   0.000  -0.001   0.000
  0.163   0.000   0.000  -0.001   0.000   0.180   0.000   0.000
  0.000   0.186   0.000   0.000  -0.001   0.000   0.177   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
 -0.001   0.000   0.000   0.186   0.000   0.000   0.000   0.000
  0.000  -0.001   0.000   0.000   0.163   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000  -0.005   0.000   0.000   0.000   0.000   0.000
  0.000   0.028   0.000   0.000  -0.001   0.000  -0.003   0.000
  0.000   0.000   0.027   0.000   0.000   0.000   0.000  -0.003
 -0.001   0.000   0.000   0.028   0.000   0.000   0.000   0.000
  0.000  -0.021   0.000   0.000   0.001   0.000   0.003   0.000
  0.000   0.000  -0.019   0.000   0.000   0.000   0.000   0.002
  0.001   0.000   0.000  -0.021   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.937  -0.001   0.001   0.030   0.000   0.119   0.000  -0.002   0.005   0.000  -0.042  -0.003   0.000  -0.007  -0.009   0.000
 -0.001   1.894  -0.001   0.002   0.030   0.000   0.175   0.001   0.000   0.008   0.010   0.000   0.027   0.001   0.000   0.031
  0.001  -0.001   1.646  -0.005   0.000  -0.002   0.001   0.440   0.003   0.000  -0.274   0.065  -0.001  -0.118  -0.002   0.000
  0.030   0.002  -0.005   1.893  -0.001   0.008   0.000   0.004   0.175   0.000   0.042   0.002   0.000   0.005   0.027   0.000
  0.000   0.030   0.000  -0.001   1.936   0.000   0.005  -0.001   0.000   0.119  -0.011  -0.001  -0.009  -0.002   0.000  -0.001
  0.119   0.000  -0.002   0.008   0.000   0.032   0.000   0.001  -0.033   0.000   0.007   0.000   0.000   0.001   0.015   0.000
  0.000   0.175   0.001   0.000   0.005   0.000   0.167   0.000   0.000  -0.033  -0.003   0.000  -0.054   0.000   0.000   0.006
 -0.002   0.001   0.440   0.004  -0.001   0.001   0.000   0.492  -0.002   0.000   0.396  -0.241   0.000  -0.199   0.001   0.000
  0.005   0.000   0.003   0.175   0.000  -0.033   0.000  -0.002   0.167   0.000  -0.011   0.000   0.000  -0.001  -0.054   0.000
  0.000   0.008   0.000   0.000   0.119   0.000  -0.033   0.000   0.000   0.032   0.002   0.000   0.015   0.000   0.000  -0.001
 -0.042   0.010  -0.274   0.042  -0.011   0.007  -0.003   0.396  -0.011   0.002   0.807  -0.314   0.002  -0.192   0.009   0.000
 -0.003   0.000   0.065   0.002  -0.001   0.000   0.000  -0.241   0.000   0.000  -0.314   0.215   0.000   0.122   0.000   0.000
  0.000   0.027  -0.001   0.000  -0.009   0.000  -0.054   0.000   0.000   0.015   0.002   0.000   0.024   0.000   0.000  -0.001
 -0.007   0.001  -0.118   0.005  -0.002   0.001   0.000  -0.199  -0.001   0.000  -0.192   0.122   0.000   0.090   0.001   0.000
 -0.009   0.000  -0.002   0.027   0.000   0.015   0.000   0.001  -0.054   0.000   0.009   0.000   0.000   0.001   0.024   0.000
  0.000   0.031   0.000   0.000  -0.001   0.000   0.006   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.029   0.000   0.000   0.000   0.000   0.021   0.000   0.000   0.009  -0.009   0.000  -0.008   0.000   0.000
 -0.001   0.000   0.000   0.031   0.000  -0.001   0.000   0.000   0.006   0.000   0.001   0.000   0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   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   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   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 ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.390   0.102   8.235   8.726
  2        0.864   1.782   0.000   2.646
  3        0.863   1.780   0.000   2.644
  4        0.863   1.781   0.000   2.644
  5        0.864   1.782   0.000   2.646
  6        0.864   1.780   0.000   2.644
  7        0.864   1.782   0.000   2.646
  8        0.864   1.782   0.000   2.646
  9        0.863   1.781   0.000   2.643
 10        0.864   1.783   0.000   2.647
 11        0.864   1.782   0.000   2.646
 12        0.864   1.782   0.000   2.646
 13        0.864   1.783   0.000   2.647
 14        0.862   1.756   0.000   2.618
 15        0.862   1.759   0.000   2.621
 16        0.864   1.783   0.000   2.647
 17        0.863   1.781   0.000   2.644
 18        0.863   1.780   0.000   2.643
 19        0.863   1.777   0.000   2.639
 20        0.862   1.747   0.000   2.608
 21        0.863   1.777   0.000   2.640
 22        0.863   1.778   0.000   2.642
 23        0.863   1.779   0.000   2.642
 24        0.863   1.779   0.000   2.642
 25        0.864   1.783   0.000   2.646
 26        0.864   1.782   0.000   2.646
 27        0.864   1.785   0.000   2.648
 28        0.863   1.782   0.000   2.645
 29        0.864   1.784   0.000   2.648
 30        0.863   1.784   0.000   2.647
 31        0.863   1.784   0.000   2.647
 32        0.863   1.784   0.000   2.647
 33        0.862   1.786   0.000   2.649
 34        0.862   1.787   0.000   2.649
 35        0.863   1.785   0.000   2.647
 36        0.863   1.782   0.000   2.645
 37        0.864   1.783   0.000   2.646
 38        0.862   1.784   0.000   2.646
 39        0.853   1.774   0.000   2.627
 40        0.862   1.785   0.000   2.647
 41        0.864   1.783   0.000   2.647
 42        0.863   1.781   0.000   2.644
 43        0.863   1.781   0.000   2.644
 44        0.862   1.782   0.000   2.644
 45        0.862   1.783   0.000   2.645
 46        0.863   1.781   0.000   2.644
 47        0.863   1.782   0.000   2.645
 48        0.863   1.782   0.000   2.645
 49        0.864   1.783   0.000   2.647
 50        0.863   1.781   0.000   2.644
 51        0.864   1.784   0.000   2.647
------------------------------------------------
tot       43.534  89.116   8.235 140.885
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  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   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   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   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


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


    CHARGE:  VPU time   89.33: CPU time   45.95
    FORLOC:  VPU time    1.13: CPU time    1.13
    FORNL :  VPU time  239.77: CPU time  120.52
    STRESS:  VPU time  720.62: CPU time  362.89
    FORCOR:  VPU time    8.70: CPU time    8.70
    FORHAR:  VPU time    2.14: CPU time    2.13
    MIXING:  VPU time    0.19: CPU time    0.20
 d Force = 0.5789768E-05[-0.435E-04, 0.550E-04]  d Energy = 0.1091942E-04-0.513E-05
 d Force = 0.4028303E+00[ 0.403E+00, 0.403E+00]  d Ewald  = 0.3200131E+02-0.316E+02


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.992289 eV

  energy  without entropy=     -463.007533  energy(sigma->0) =     -462.997370
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40623.49  40623.50 -47399.11      0.00      0.00      0.00
  Hartree  40108.05  40108.05 -39442.91      0.00      0.00      0.00
  E(xc)     -773.63   -773.63   -801.36      0.00      0.00      0.00
  Local   -83008.28 -83008.28  84171.86      0.00      0.00      0.00
  n-local   -219.87   -219.42   -211.79     -0.87      0.19      0.80
  augment     21.36     21.36     19.01      0.00      0.00      0.00
  Kinetic   3153.79   3156.88   3571.12     -5.52      0.02      0.09
  -------------------------------------------------------------------------------------
  Total       -0.65     -0.65     -0.51      0.00      0.00      0.00
  in kB       -0.40     -0.40     -0.31      0.00      0.00      0.00
  external pressure =       -0.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.354263372  0.000000119  0.000000000     0.080943717  0.046732947  0.000000000
    -6.177138229 10.699101079  0.000000000    -0.000000001  0.093465796  0.000000000
     0.000000000  0.000000000 19.958174661     0.000000000  0.000000000  0.050104782

  length of vectors
    12.354263372 12.354262447 19.958174661     0.093465789  0.093465796  0.050104782


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.189E-06 -.245E-04 -.111E+04   -.995E-05 -.192E-04 0.110E+04   -.697E-17 0.894E-20 0.408E+01   0.209E-08 0.604E-06 -.906E-02
   -.118E+01 0.683E+00 0.162E+02   0.123E+01 -.708E+00 -.162E+02   -.394E-01 0.228E-01 0.191E-01   0.688E-03 -.399E-03 0.438E-02
   0.628E+01 0.434E+01 0.190E+02   -.627E+01 -.436E+01 -.190E+02   -.114E-01 0.160E-01 -.302E-01   -.379E-03 0.139E-02 0.468E-02
   0.690E+01 0.327E+01 0.190E+02   -.692E+01 -.325E+01 -.190E+02   0.812E-02 -.179E-01 -.302E-01   0.101E-02 -.102E-02 0.468E-02
   -.634E-04 -.137E+01 0.162E+02   0.159E-03 0.142E+01 -.162E+02   0.279E-07 -.455E-01 0.191E-01   -.288E-08 0.792E-03 0.439E-02
   -.471E+01 -.272E+01 0.126E+02   0.471E+01 0.272E+01 -.127E+02   -.909E-02 -.525E-02 0.398E-01   0.778E-03 0.445E-03 0.396E-02
   -.103E-03 0.543E+01 0.126E+02   0.151E-03 -.544E+01 -.127E+02   -.642E-08 0.105E-01 0.398E-01   -.230E-08 -.900E-03 0.396E-02
   0.580E+01 0.182E+02 0.190E+02   -.578E+01 -.183E+02 -.190E+02   -.222E-01 0.106E+00 0.633E-03   0.126E-02 0.226E-02 0.611E-02
   0.226E+02 0.130E+02 0.318E+02   -.227E+02 -.131E+02 -.317E+02   0.540E-01 0.312E-01 -.125E+00   0.478E-02 0.276E-02 0.781E-02
   0.186E+02 -.406E+01 0.190E+02   -.187E+02 0.413E+01 -.190E+02   0.805E-01 -.722E-01 0.633E-03   0.259E-02 -.384E-04 0.611E-02
   0.471E+01 -.272E+01 0.126E+02   -.471E+01 0.272E+01 -.127E+02   0.909E-02 -.525E-02 0.398E-01   -.778E-03 0.445E-03 0.396E-02
   0.118E+01 0.683E+00 0.162E+02   -.123E+01 -.708E+00 -.162E+02   0.394E-01 0.228E-01 0.191E-01   -.688E-03 -.399E-03 0.438E-02
   -.580E+01 0.182E+02 0.190E+02   0.578E+01 -.183E+02 -.190E+02   0.222E-01 0.106E+00 0.633E-03   -.126E-02 0.226E-02 0.611E-02
   -.117E-03 0.406E+02 0.337E+02   0.182E-03 -.415E+02 -.350E+02   -.542E-06 0.886E+00 0.129E+01   -.638E-08 0.790E-02 0.893E-02
   0.351E+02 -.203E+02 0.337E+02   -.359E+02 0.207E+02 -.350E+02   0.767E+00 -.443E+00 0.129E+01   0.684E-02 -.395E-02 0.893E-02
   0.128E+02 -.141E+02 0.190E+02   -.129E+02 0.141E+02 -.190E+02   0.103E+00 -.336E-01 0.633E-03   0.133E-02 -.223E-02 0.611E-02
   0.615E+00 -.761E+01 0.190E+02   -.644E+00 0.761E+01 -.190E+02   0.195E-01 0.189E-02 -.302E-01   0.139E-02 -.368E-03 0.468E-02
   -.628E+01 0.434E+01 0.190E+02   0.627E+01 -.436E+01 -.190E+02   0.114E-01 0.160E-01 -.302E-01   0.379E-03 0.139E-02 0.468E-02
   -.226E+02 0.130E+02 0.318E+02   0.227E+02 -.131E+02 -.317E+02   -.540E-01 0.312E-01 -.125E+00   -.478E-02 0.276E-02 0.781E-02
   -.351E+02 -.203E+02 0.337E+02   0.359E+02 0.207E+02 -.350E+02   -.767E+00 -.443E+00 0.129E+01   -.684E-02 -.395E-02 0.893E-02
   -.112E-03 -.261E+02 0.318E+02   0.508E-04 0.262E+02 -.317E+02   0.381E-07 -.624E-01 -.125E+00   0.204E-08 -.553E-02 0.781E-02
   -.615E+00 -.761E+01 0.190E+02   0.644E+00 0.761E+01 -.190E+02   -.195E-01 0.189E-02 -.302E-01   -.139E-02 -.368E-03 0.468E-02
   -.101E-03 0.703E-04 0.184E+02   0.122E-03 -.567E-04 -.184E+02   0.867E-18 -.134E-22 -.614E-02   0.840E-08 0.100E-05 0.433E-02
   -.690E+01 0.327E+01 0.190E+02   0.692E+01 -.325E+01 -.190E+02   -.812E-02 -.179E-01 -.302E-01   -.101E-02 -.102E-02 0.468E-02
   -.186E+02 -.406E+01 0.190E+02   0.187E+02 0.413E+01 -.190E+02   -.805E-01 -.722E-01 0.633E-03   -.259E-02 -.383E-04 0.611E-02
   -.128E+02 -.141E+02 0.190E+02   0.129E+02 0.141E+02 -.190E+02   -.103E+00 -.336E-01 0.633E-03   -.133E-02 -.223E-02 0.611E-02
   0.454E+01 0.703E+01 0.184E+02   -.456E+01 -.705E+01 -.185E+02   0.957E-02 0.259E-01 0.209E-01   0.512E-03 0.809E-03 0.483E-02
   0.130E+02 0.752E+01 0.232E+02   -.130E+02 -.753E+01 -.233E+02   0.209E-01 0.121E-01 0.318E-01   0.767E-03 0.447E-03 0.544E-02
   0.836E+01 0.420E+00 0.184E+02   -.838E+01 -.421E+00 -.185E+02   0.272E-01 -.468E-02 0.209E-01   0.954E-03 0.418E-04 0.483E-02
   0.316E-04 -.176E+01 0.124E+02   -.103E-03 0.177E+01 -.124E+02   0.142E-07 -.232E-01 -.423E-01   0.352E-08 0.219E-02 0.397E-02
   -.152E+01 0.879E+00 0.124E+02   0.153E+01 -.885E+00 -.124E+02   -.201E-01 0.116E-01 -.423E-01   0.190E-02 -.110E-02 0.397E-02
   -.109E-04 0.139E+02 0.136E+02   -.139E-03 -.140E+02 -.135E+02   -.245E-07 0.400E-01 -.709E-01   -.210E-07 0.405E-03 0.521E-02
   0.171E+02 0.263E+02 0.296E+02   -.175E+02 -.266E+02 -.297E+02   0.357E+00 0.247E+00 0.939E-01   0.341E-02 0.640E-02 0.845E-02
   0.314E+02 0.168E+01 0.296E+02   -.318E+02 -.186E+01 -.297E+02   0.392E+00 0.186E+00 0.939E-01   0.725E-02 -.240E-03 0.845E-02
   0.121E+02 -.696E+01 0.136E+02   -.121E+02 0.698E+01 -.135E+02   0.346E-01 -.200E-01 -.709E-01   0.348E-03 -.203E-03 0.522E-02
   0.152E+01 0.879E+00 0.124E+02   -.153E+01 -.885E+00 -.124E+02   0.201E-01 0.116E-01 -.423E-01   -.190E-02 -.110E-02 0.397E-02
   -.454E+01 0.703E+01 0.184E+02   0.456E+01 -.705E+01 -.185E+02   -.957E-02 0.259E-01 0.209E-01   -.512E-03 0.809E-03 0.483E-02
   -.171E+02 0.263E+02 0.296E+02   0.175E+02 -.266E+02 -.297E+02   -.357E+00 0.247E+00 0.939E-01   -.341E-02 0.640E-02 0.845E-02
   0.551E-04 -.596E-04 0.742E+02   -.840E-04 0.488E-04 -.777E+02   0.194E-18 0.875E-18 0.344E+01   0.157E-07 0.130E-05 0.655E-02
   0.142E+02 -.280E+02 0.296E+02   -.143E+02 0.285E+02 -.297E+02   0.352E-01 -.433E+00 0.939E-01   0.383E-02 -.616E-02 0.845E-02
   0.381E+01 -.745E+01 0.184E+02   -.383E+01 0.747E+01 -.185E+02   0.177E-01 -.213E-01 0.209E-01   0.442E-03 -.847E-03 0.483E-02
   -.206E+01 -.119E+01 0.186E+02   0.205E+01 0.118E+01 -.186E+02   0.102E-01 0.587E-02 0.225E-01   0.101E-02 0.583E-03 0.433E-02
   -.130E+02 0.752E+01 0.232E+02   0.130E+02 -.753E+01 -.233E+02   -.209E-01 0.121E-01 0.318E-01   -.767E-03 0.447E-03 0.544E-02
   -.314E+02 0.168E+01 0.296E+02   0.318E+02 -.186E+01 -.297E+02   -.392E+00 0.186E+00 0.939E-01   -.725E-02 -.240E-03 0.845E-02
   -.142E+02 -.280E+02 0.296E+02   0.143E+02 0.285E+02 -.297E+02   -.352E-01 -.433E+00 0.939E-01   -.383E-02 -.616E-02 0.845E-02
   -.185E-05 -.150E+02 0.232E+02   -.173E-03 0.151E+02 -.233E+02   0.147E-07 -.241E-01 0.318E-01   0.341E-07 -.886E-03 0.544E-02
   0.206E+01 -.119E+01 0.186E+02   -.205E+01 0.118E+01 -.186E+02   -.102E-01 0.587E-02 0.225E-01   -.101E-02 0.583E-03 0.433E-02
   0.286E-04 0.238E+01 0.186E+02   -.142E-03 -.237E+01 -.186E+02   0.717E-08 -.117E-01 0.225E-01   0.296E-08 -.116E-02 0.433E-02
   -.836E+01 0.420E+00 0.184E+02   0.838E+01 -.421E+00 -.185E+02   -.272E-01 -.468E-02 0.209E-01   -.954E-03 0.419E-04 0.483E-02
   -.121E+02 -.696E+01 0.136E+02   0.121E+02 0.698E+01 -.135E+02   -.346E-01 -.200E-01 -.709E-01   -.348E-03 -.203E-03 0.522E-02
   -.381E+01 -.745E+01 0.184E+02   0.383E+01 0.747E+01 -.185E+02   -.177E-01 -.213E-01 0.209E-01   -.442E-03 -.847E-03 0.483E-02
 -----------------------------------------------------------------------------------------------
   -.190E-02 0.878E-03 -.118E+02   -.884E-13 -.622E-13 0.366E-12   0.250E-15 -.132E-15 0.115E+02   0.316E-07 0.440E-07 0.278E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.47085      5.70619     12.22218         0.000000      0.000000     -0.006164
     -6.17659     10.69879      9.94153         0.005589     -0.003227     -0.000324
     11.11900      2.13873      9.93180         0.001883     -0.008258     -0.000138
      9.88254      4.28033      9.93180        -0.006210      0.005759     -0.000138
     -3.70628      6.42009      9.94153         0.000000      0.006453     -0.000324
     -4.94078      8.55982      9.95501         0.000055      0.000032     -0.000176
     -3.70629     10.69803      9.95501         0.000000     -0.000063     -0.000176
      1.23409      2.13521      9.97695         0.002941      0.006287      0.000324
     -0.00309      4.27786      9.98781        -0.007881     -0.004550      0.000394
     -1.24009      6.42062      9.97695         0.006915     -0.000596      0.000324
     -2.47179      8.55982      9.95501        -0.000055      0.000032     -0.000176
     -1.23598     10.69879      9.94153        -0.005589     -0.003227     -0.000324
      3.70761      2.13521      9.97695        -0.002941      0.006287      0.000324
      2.47085      4.25463     10.12037         0.000000     -0.003593      0.001611
      1.21376      6.43197     10.12037        -0.003112      0.001797      0.001611
     -0.00334      8.56274      9.97695         0.003974     -0.005690      0.000324
      7.41153      0.00040      9.93180        -0.008093      0.002499     -0.000138
      6.17696      2.13873      9.93180        -0.001883     -0.008258     -0.000138
      4.94479      4.27786      9.98781         0.007881     -0.004550      0.000394
      3.72793      6.43197     10.12037         0.003112      0.001797      0.001611
      2.47085      8.56285      9.98781         0.000000      0.009100      0.000394
      9.88444      0.00040      9.93180         0.008093      0.002499     -0.000138
      8.64798      2.13982      9.91592         0.000000      0.000000      0.001958
      7.41342      4.28033      9.93180         0.006210      0.005759     -0.000138
      6.18179      6.42062      9.97695        -0.006915     -0.000596      0.000324
      4.94503      8.56274      9.97695        -0.003974     -0.005690      0.000324
     -0.00145      1.42443      9.94401        -0.003348      0.004403     -0.000423
     -1.23497      3.56663      9.94106         0.012797      0.007388     -0.000528
     -2.47341      5.70599      9.94401         0.002139     -0.005101     -0.000423
     -3.70628      7.84657      9.95073         0.000000     -0.010182     -0.000388
     -4.94122      9.98555      9.95073        -0.008818      0.005091     -0.000388
      2.47085      1.42355      9.97398         0.000000      0.000889     -0.001800
      1.22995      3.55670     10.02450        -0.001081     -0.005953      0.001431
     -0.01111      5.70628     10.02450        -0.005696      0.002040      0.001431
     -1.23803      7.84751      9.97398         0.000770     -0.000444     -0.001800
     -2.47135      9.98555      9.95073         0.008818      0.005091     -0.000388
      4.94315      1.42443      9.94401         0.003348      0.004403     -0.000423
      3.71175      3.55670     10.02450         0.001081     -0.005953      0.001431
      2.47085      5.70619     10.19448         0.000000      0.000000     -0.002046
      1.22978      7.85558     10.02450        -0.004614      0.003913      0.001431
     -0.00111      9.98814      9.94401         0.005487      0.000698     -0.000423
      7.41244      1.42648      9.92052         0.000474      0.000274      0.000905
      6.17667      3.56663      9.94106        -0.012797      0.007388     -0.000528
      4.95281      5.70628     10.02450         0.005696      0.002040      0.001431
      3.71191      7.85558     10.02450         0.004614      0.003913      0.001431
      2.47085      9.98529      9.94106         0.000000     -0.014777     -0.000528
      9.88353      1.42648      9.92052        -0.000474      0.000274      0.000905
      8.64798      3.56651      9.92052         0.000000     -0.000547      0.000905
      7.41511      5.70599      9.94401        -0.002139     -0.005101     -0.000423
      6.17972      7.84751      9.97398        -0.000770     -0.000444     -0.001800
      4.94280      9.98814      9.94401        -0.005487      0.000698     -0.000423
 -----------------------------------------------------------------------------------
    total drift:                               -0.001903      0.000878      0.000502


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


 Steepest descent step on ions:
 trial-energy change:   -0.000011  1 .order   -0.000082   -0.000259    0.000094
  (g-gl).g = 0.259E-03      g.g   = 0.259E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.550E-04   g(Stress)= 0.204E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.73332  (harmonic =   0.73332) maximal distance =0.00023967
 next E    =  -462.992373   (d E  =  -0.00010)


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


    WAVPRE:  VPU time    1.64: CPU time    1.65
    FEWALD:  VPU time    0.02: CPU time    0.01
    GENKIN:  VPU time    0.75: CPU time    0.75
    ORTHCH:  VPU time   99.43: CPU time   49.97
     LOOP+:  VPU time 5259.06: CPU time 2722.60


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


    POTLOK:  VPU time    8.82: CPU time    8.76
    SETDIJ:  VPU time    0.33: CPU time    0.33
    EDDAV :  VPU time  991.29: CPU time  512.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time   88.73: CPU time   45.88
    MIXING:  VPU time    0.15: CPU time    0.16
    ------------------------------------------
      LOOP:  VPU time 1089.39: CPU time  567.47

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.4629924E+03  (-0.1675102E-03)
 number of electron  210.0000060 magnetization   -0.0000062
 augmentation part     8.1045954 magnetization    0.0000029

 Broyden mixing:
  rms(total) = 0.21602E-02    rms(broyden)= 0.21597E-02
  rms(prec ) = 0.27116E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33856.43691208
  -1/2 Hartree   DENC   =    -40783.94148656
  -V(xc)+E(xc)   XCENC  =       721.09488861
  PAW double counting   =      4065.73910068    -4101.85998877
  entropy T*S    EENTRO =         0.01520792
  eigenvalues    EBANDS =     -2399.66998167
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.99237406 eV

  energy without entropy =     -463.00758198  energy(sigma->0) =     -462.99744337


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




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


    POTLOK:  VPU time    8.77: CPU time    8.76
    SETDIJ:  VPU time    0.32: CPU time    0.33
    EDDAV :  VPU time  751.28: CPU time  388.69
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time  760.47: CPU time  397.84

 eigenvalue-minimisations  :  2180
 total energy-change (2. order) :-0.1391899E-04  (-0.4132730E-05)
 number of electron  210.0000060 magnetization   -0.0000062
 augmentation part     8.1045954 magnetization    0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        92.65872319
  Ewald energy   TEWEN  =     33856.43691208
  -1/2 Hartree   DENC   =    -40783.90262227
  -V(xc)+E(xc)   XCENC  =       721.10226095
  PAW double counting   =      4066.02630871    -4102.14980536
  entropy T*S    EENTRO =         0.01523530
  eigenvalues    EBANDS =     -2399.71365104
  atomic energy  EATOM  =      8086.53425045
  ---------------------------------------------------
  free energy    TOTEN  =      -462.99238798 eV

  energy without entropy =     -463.00762328  energy(sigma->0) =     -462.99746641


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.6991
  (the norm of the test charge is              1.0000)
       1 -57.6332       2 -58.0589       3 -58.0795       4 -58.0794       5 -58.0589
       6 -58.0512       7 -58.0512       8 -58.0660       9 -58.1111      10 -58.0660
      11 -58.0512      12 -58.0589      13 -58.0660      14 -58.4502      15 -58.4502
      16 -58.0660      17 -58.0795      18 -58.0794      19 -58.1111      20 -58.4502
      21 -58.1112      22 -58.0795      23 -58.0913      24 -58.0795      25 -58.0660
      26 -58.0660      27 -58.0516      28 -58.0741      29 -58.0516      30 -58.0253
      31 -58.0253      32 -58.0315      33 -58.0944      34 -58.0944      35 -58.0316
      36 -58.0253      37 -58.0516      38 -58.0944      39 -58.7104      40 -58.0944
      41 -58.0516      42 -58.0654      43 -58.0741      44 -58.0944      45 -58.0944
      46 -58.0741      47 -58.0654      48 -58.0654      49 -58.0516      50 -58.0316
      51 -58.0516
 
 
 
 E-fermi :  -2.5638     XC(G=0):  -2.2515     alpha+bet : -1.9785
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1483      1.00000
      2     -21.3256      1.00000
      3     -21.1967      1.00000
      4     -21.1967      1.00000
      5     -21.1714      1.00000
      6     -21.1714      1.00000
      7     -21.1587      1.00000
      8     -19.4482      1.00000
      9     -19.3711      1.00000
     10     -19.3711      1.00000
     11     -19.3429      1.00000
     12     -19.3353      1.00000
     13     -19.3353      1.00000
     14     -18.5348      1.00000
     15     -18.4798      1.00000
     16     -18.4798      1.00000
     17     -18.4410      1.00000
     18     -18.4410      1.00000
     19     -18.4408      1.00000
     20     -16.3878      1.00000
     21     -16.3296      1.00000
     22     -16.3296      1.00000
     23     -16.3125      1.00000
     24     -16.2929      1.00000
     25     -16.2928      1.00000
     26     -15.3658      1.00000
     27     -15.3297      1.00000
     28     -15.3297      1.00000
     29     -15.2930      1.00000
     30     -15.2861      1.00000
     31     -15.2861      1.00000
     32     -14.0153      1.00000
     33     -13.9848      1.00000
     34     -13.9848      1.00000
     35     -13.9565      1.00000
     36     -13.9565      1.00000
     37     -13.9477      1.00000
     38     -11.6690      1.00000
     39     -11.6380      1.00000
     40     -11.6380      1.00000
     41     -11.5901      1.00000
     42     -11.5901      1.00000
     43     -11.5836      1.00000
     44     -11.5004      1.00000
     45     -11.5004      1.00000
     46     -11.4735      1.00000
     47     -11.4612      1.00000
     48     -11.4537      1.00000
     49     -11.4537      1.00000
     50     -10.3969      1.00000
     51     -10.1399      1.00000
     52     -10.1399      1.00000
     53     -10.1149      1.00000
     54     -10.0896      1.00000
     55     -10.0896      1.00000
     56     -10.0745      1.00000
     57      -9.5926      1.00000
     58      -9.1726      1.00000
     59      -9.1726      1.00000
     60      -9.1077      1.00000
     61      -9.1077      1.00000
     62      -9.0946      1.00000
     63      -8.9014      1.00000
     64      -8.9014      1.00000
     65      -8.8461      1.00000
     66      -8.8205      1.00000
     67      -8.8205      1.00000
     68      -8.8093      1.00000
     69      -8.8050      1.00000
     70      -8.7971      1.00000
     71      -8.7971      1.00000
     72      -8.7650      1.00000
     73      -8.7650      1.00000
     74      -8.7592      1.00000
     75      -7.5267      1.00000
     76      -7.2885      1.00000
     77      -7.2885      1.00000
     78      -7.1996      1.00000
     79      -7.1710      1.00000
     80      -7.1710      1.00000
     81      -7.1417      1.00000
     82      -7.0596      1.00000
     83      -7.0596      1.00000
     84      -6.9930      1.00000
     85      -6.9930      1.00000
     86      -6.9790      1.00000
     87      -6.4231      1.00000
     88      -6.2350      1.00000
     89      -6.2350      1.00000
     90      -6.1058      1.00000
     91      -6.1058      1.00000
     92      -6.0934      1.00000
     93      -5.6997      1.00000
     94      -5.6997      1.00000
     95      -4.9263      1.00000
     96      -4.4949      1.00000
     97      -4.4949      1.00000
     98      -4.1444      1.00000
     99      -4.1321      1.00000
    100      -4.1321      1.00000
    101      -3.8202      1.00000
    102      -3.8202      1.00000
    103      -3.7051      1.00000
    104      -3.3492      1.00000
    105      -3.3492      1.00000
    106      -2.3895     -0.00611
    107      -1.3511      0.00000
    108      -1.3202      0.00000
    109      -1.3202      0.00000
    110      -1.3163      0.00000
    111      -1.3163      0.00000
    112      -1.1420      0.00000
    113       0.4207      0.00000
    114       0.4207      0.00000
    115       0.4623      0.00000
    116       0.5200      0.00000
    117       0.5200      0.00000
    118       0.5302      0.00000
    119       0.7929      0.00000
    120       1.3802      0.00000
    121       1.3802      0.00000
    122       1.4436      0.00000
    123       1.7289      0.00000
    124       1.9218      0.00000
    125       1.9218      0.00000
    126       1.9423      0.00000
    127       2.0701      0.00000
    128       2.2034      0.00000
    129       2.2034      0.00000
    130       2.2362      0.00000
    131       2.2362      0.00000
    132       2.2412      0.00000
    133       2.2796      0.00000
    134       2.4506      0.00000
    135       2.4506      0.00000
    136       2.5599      0.00000
    137       2.7198      0.00000
    138       2.7198      0.00000
    139       2.7690      0.00000
    140       2.8845      0.00000
    141       3.0091      0.00000
    142       3.0091      0.00000
    143       3.0784      0.00000
    144       3.0784      0.00000
    145       3.0869      0.00000
    146       3.1171      0.00000
    147       3.5250      0.00000
    148       3.5978      0.00000
    149       3.5978      0.00000
    150       3.9818      0.00000
    151       3.9818      0.00000
    152       3.9954      0.00000
    153       4.0026      0.00000
    154       4.0026      0.00000
    155       4.0638      0.00000
    156       4.1095      0.00000
    157       4.3090      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1115      1.00000
      2     -21.5536      1.00000
      3     -21.3668      1.00000
      4     -21.3338      1.00000
      5     -21.0006      1.00000
      6     -20.9603      1.00000
      7     -20.7845      1.00000
      8     -19.8974      1.00000
      9     -19.8553      1.00000
     10     -19.3447      1.00000
     11     -19.3197      1.00000
     12     -19.1466      1.00000
     13     -18.8257      1.00000
     14     -18.7887      1.00000
     15     -18.7804      1.00000
     16     -18.7628      1.00000
     17     -18.0978      1.00000
     18     -18.0781      1.00000
     19     -17.7499      1.00000
     20     -16.8102      1.00000
     21     -16.7594      1.00000
     22     -16.6827      1.00000
     23     -16.6728      1.00000
     24     -16.2093      1.00000
     25     -16.1974      1.00000
     26     -15.3496      1.00000
     27     -15.3368      1.00000
     28     -14.9910      1.00000
     29     -14.9711      1.00000
     30     -14.9200      1.00000
     31     -14.8372      1.00000
     32     -14.7997      1.00000
     33     -14.4347      1.00000
     34     -14.4294      1.00000
     35     -13.4673      1.00000
     36     -13.4590      1.00000
     37     -12.9744      1.00000
     38     -12.3736      1.00000
     39     -12.3183      1.00000
     40     -12.1883      1.00000
     41     -12.1791      1.00000
     42     -11.8518      1.00000
     43     -11.8473      1.00000
     44     -11.4607      1.00000
     45     -11.4150      1.00000
     46     -10.9991      1.00000
     47     -10.9661      1.00000
     48     -10.7592      1.00000
     49     -10.7433      1.00000
     50     -10.6655      1.00000
     51     -10.6384      1.00000
     52     -10.3391      1.00000
     53      -9.9136      1.00000
     54      -9.8838      1.00000
     55      -9.8434      1.00000
     56      -9.6950      1.00000
     57      -9.4525      1.00000
     58      -9.4413      1.00000
     59      -9.3949      1.00000
     60      -9.3551      1.00000
     61      -9.2996      1.00000
     62      -9.2776      1.00000
     63      -9.0533      1.00000
     64      -9.0398      1.00000
     65      -8.9910      1.00000
     66      -8.9815      1.00000
     67      -8.8727      1.00000
     68      -8.8523      1.00000
     69      -8.8432      1.00000
     70      -8.6762      1.00000
     71      -8.6131      1.00000
     72      -8.3542      1.00000
     73      -8.3332      1.00000
     74      -7.8571      1.00000
     75      -7.8183      1.00000
     76      -7.6352      1.00000
     77      -7.5826      1.00000
     78      -7.5164      1.00000
     79      -7.4918      1.00000
     80      -7.1952      1.00000
     81      -7.0884      1.00000
     82      -7.0709      1.00000
     83      -7.0229      1.00000
     84      -6.8719      1.00000
     85      -6.7552      1.00000
     86      -6.6227      1.00000
     87      -6.4886      1.00000
     88      -6.4515      1.00000
     89      -6.3699      1.00000
     90      -5.9069      1.00000
     91      -5.8631      1.00000
     92      -5.8488      1.00000
     93      -5.7456      1.00000
     94      -5.5659      1.00000
     95      -5.0370      1.00000
     96      -4.6801      1.00000
     97      -4.5740      1.00000
     98      -4.4251      1.00000
     99      -4.2352      1.00000
    100      -4.0668      1.00000
    101      -3.8266      1.00000
    102      -3.7649      1.00000
    103      -3.6879      1.00000
    104      -3.3538      1.00000
    105      -3.3439      1.00000
    106      -2.3811     -0.01371
    107      -1.5035      0.00000
    108      -1.4337      0.00000
    109      -1.0844      0.00000
    110      -1.0567      0.00000
    111      -1.0320      0.00000
    112      -0.9467      0.00000
    113      -0.3486      0.00000
    114       0.0183      0.00000
    115       0.0407      0.00000
    116       0.7995      0.00000
    117       0.9136      0.00000
    118       0.9508      0.00000
    119       1.1751      0.00000
    120       1.3015      0.00000
    121       1.3749      0.00000
    122       1.4154      0.00000
    123       1.4743      0.00000
    124       1.5667      0.00000
    125       1.7368      0.00000
    126       1.8041      0.00000
    127       2.0005      0.00000
    128       2.0036      0.00000
    129       2.0957      0.00000
    130       2.1426      0.00000
    131       2.3656      0.00000
    132       2.3903      0.00000
    133       2.4159      0.00000
    134       2.4896      0.00000
    135       2.6437      0.00000
    136       2.7734      0.00000
    137       2.8328      0.00000
    138       2.8348      0.00000
    139       2.8965      0.00000
    140       2.9870      0.00000
    141       3.0243      0.00000
    142       3.0752      0.00000
    143       3.1884      0.00000
    144       3.2182      0.00000
    145       3.3394      0.00000
    146       3.3465      0.00000
    147       3.4929      0.00000
    148       3.4970      0.00000
    149       3.6086      0.00000
    150       3.7018      0.00000
    151       3.7209      0.00000
    152       3.8445      0.00000
    153       4.0198      0.00000
    154       4.0246      0.00000
    155       4.1426      0.00000
    156       4.1460      0.00000
    157       4.2009      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0042      1.00000
      2     -21.8030      1.00000
      3     -21.4444      1.00000
      4     -21.4084      1.00000
      5     -20.7072      1.00000
      6     -20.6640      1.00000
      7     -20.3406      1.00000
      8     -20.3017      1.00000
      9     -20.2946      1.00000
     10     -19.7611      1.00000
     11     -19.2399      1.00000
     12     -19.2129      1.00000
     13     -19.0405      1.00000
     14     -19.0273      1.00000
     15     -18.1811      1.00000
     16     -18.1388      1.00000
     17     -17.6617      1.00000
     18     -17.6404      1.00000
     19     -17.4964      1.00000
     20     -17.4539      1.00000
     21     -17.1749      1.00000
     22     -17.1574      1.00000
     23     -17.0745      1.00000
     24     -16.2054      1.00000
     25     -16.1937      1.00000
     26     -15.6975      1.00000
     27     -15.1501      1.00000
     28     -15.1398      1.00000
     29     -14.8348      1.00000
     30     -14.8239      1.00000
     31     -14.5954      1.00000
     32     -14.5790      1.00000
     33     -14.0363      1.00000
     34     -13.9880      1.00000
     35     -13.1886      1.00000
     36     -13.1362      1.00000
     37     -12.9189      1.00000
     38     -12.9116      1.00000
     39     -12.7148      1.00000
     40     -12.7019      1.00000
     41     -12.3547      1.00000
     42     -12.3486      1.00000
     43     -11.9401      1.00000
     44     -11.3213      1.00000
     45     -11.2718      1.00000
     46     -11.0511      1.00000
     47     -11.0191      1.00000
     48     -10.8904      1.00000
     49     -10.4468      1.00000
     50     -10.4070      1.00000
     51     -10.2412      1.00000
     52     -10.0644      1.00000
     53     -10.0542      1.00000
     54      -9.9165      1.00000
     55      -9.8697      1.00000
     56      -9.8411      1.00000
     57      -9.5252      1.00000
     58      -9.5149      1.00000
     59      -9.5035      1.00000
     60      -9.4294      1.00000
     61      -9.4237      1.00000
     62      -9.3878      1.00000
     63      -9.0965      1.00000
     64      -9.0908      1.00000
     65      -9.0541      1.00000
     66      -8.7581      1.00000
     67      -8.7060      1.00000
     68      -8.6656      1.00000
     69      -8.5266      1.00000
     70      -8.3330      1.00000
     71      -8.2716      1.00000
     72      -8.1383      1.00000
     73      -8.1280      1.00000
     74      -8.0613      1.00000
     75      -8.0329      1.00000
     76      -7.9961      1.00000
     77      -7.9905      1.00000
     78      -7.9717      1.00000
     79      -7.5505      1.00000
     80      -7.1999      1.00000
     81      -7.0873      1.00000
     82      -7.0607      1.00000
     83      -6.9635      1.00000
     84      -6.9345      1.00000
     85      -6.7321      1.00000
     86      -6.7089      1.00000
     87      -6.3618      1.00000
     88      -6.3140      1.00000
     89      -6.0496      1.00000
     90      -6.0231      1.00000
     91      -5.7152      1.00000
     92      -5.5591      1.00000
     93      -5.4241      1.00000
     94      -5.3515      1.00000
     95      -5.0787      1.00000
     96      -5.0665      1.00000
     97      -4.9694      1.00000
     98      -4.9563      1.00000
     99      -4.2548      1.00000
    100      -4.0551      1.00000
    101      -3.8637      1.00000
    102      -3.6800      1.00000
    103      -3.6785      1.00000
    104      -3.3313      1.00000
    105      -3.3218      1.00000
    106      -2.3744     -0.01873
    107      -1.5945      0.00000
    108      -1.5099      0.00000
    109      -0.8707      0.00000
    110      -0.7710      0.00000
    111      -0.7264      0.00000
    112      -0.3996      0.00000
    113      -0.3855      0.00000
    114      -0.3527      0.00000
    115      -0.3236      0.00000
    116       0.4448      0.00000
    117       0.4741      0.00000
    118       0.8503      0.00000
    119       1.1694      0.00000
    120       1.1717      0.00000
    121       1.3860      0.00000
    122       1.4954      0.00000
    123       1.5545      0.00000
    124       1.7169      0.00000
    125       1.8060      0.00000
    126       1.8358      0.00000
    127       1.8887      0.00000
    128       2.0106      0.00000
    129       2.1364      0.00000
    130       2.1870      0.00000
    131       2.2598      0.00000
    132       2.4931      0.00000
    133       2.5372      0.00000
    134       2.6057      0.00000
    135       2.7334      0.00000
    136       2.7534      0.00000
    137       2.8207      0.00000
    138       2.9472      0.00000
    139       2.9782      0.00000
    140       3.0990      0.00000
    141       3.1695      0.00000
    142       3.2936      0.00000
    143       3.3133      0.00000
    144       3.4853      0.00000
    145       3.5133      0.00000
    146       3.5503      0.00000
    147       3.5905      0.00000
    148       3.6481      0.00000
    149       3.7344      0.00000
    150       3.7630      0.00000
    151       3.7933      0.00000
    152       3.7973      0.00000
    153       3.9122      0.00000
    154       3.9283      0.00000
    155       3.9600      0.00000
    156       4.0619      0.00000
    157       4.0727      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0388      1.00000
      2     -21.6859      1.00000
      3     -21.6205      1.00000
      4     -21.1122      1.00000
      5     -21.0722      1.00000
      6     -20.5648      1.00000
      7     -20.5030      1.00000
      8     -20.3508      1.00000
      9     -19.8195      1.00000
     10     -19.7857      1.00000
     11     -19.4503      1.00000
     12     -19.4163      1.00000
     13     -18.7420      1.00000
     14     -18.7056      1.00000
     15     -18.3822      1.00000
     16     -18.3464      1.00000
     17     -18.1911      1.00000
     18     -17.4076      1.00000
     19     -17.3698      1.00000
     20     -17.3419      1.00000
     21     -17.3126      1.00000
     22     -16.8728      1.00000
     23     -16.8282      1.00000
     24     -16.7014      1.00000
     25     -15.7455      1.00000
     26     -15.6549      1.00000
     27     -15.3345      1.00000
     28     -15.3028      1.00000
     29     -15.0176      1.00000
     30     -14.6167      1.00000
     31     -14.5601      1.00000
     32     -14.3133      1.00000
     33     -14.2748      1.00000
     34     -13.8998      1.00000
     35     -13.8964      1.00000
     36     -12.9083      1.00000
     37     -12.8252      1.00000
     38     -12.7657      1.00000
     39     -12.7540      1.00000
     40     -12.4642      1.00000
     41     -12.4311      1.00000
     42     -12.0699      1.00000
     43     -12.0482      1.00000
     44     -11.3778      1.00000
     45     -11.3733      1.00000
     46     -11.3015      1.00000
     47     -10.6818      1.00000
     48     -10.6623      1.00000
     49     -10.4240      1.00000
     50     -10.3460      1.00000
     51     -10.2992      1.00000
     52     -10.2387      1.00000
     53     -10.2023      1.00000
     54     -10.1711      1.00000
     55     -10.0931      1.00000
     56      -9.8227      1.00000
     57      -9.6392      1.00000
     58      -9.3552      1.00000
     59      -9.2901      1.00000
     60      -9.1871      1.00000
     61      -9.1711      1.00000
     62      -9.1511      1.00000
     63      -9.1151      1.00000
     64      -9.0946      1.00000
     65      -9.0152      1.00000
     66      -8.9200      1.00000
     67      -8.8752      1.00000
     68      -8.8483      1.00000
     69      -8.6044      1.00000
     70      -8.5957      1.00000
     71      -8.5096      1.00000
     72      -8.3327      1.00000
     73      -8.2135      1.00000
     74      -7.9448      1.00000
     75      -7.9094      1.00000
     76      -7.6901      1.00000
     77      -7.6272      1.00000
     78      -7.5678      1.00000
     79      -7.5278      1.00000
     80      -7.4531      1.00000
     81      -7.4337      1.00000
     82      -7.2266      1.00000
     83      -7.1160      1.00000
     84      -6.6708      1.00000
     85      -6.6493      1.00000
     86      -6.5740      1.00000
     87      -6.3621      1.00000
     88      -6.1628      1.00000
     89      -6.1165      1.00000
     90      -6.0339      1.00000
     91      -5.9469      1.00000
     92      -5.8170      1.00000
     93      -5.4708      1.00000
     94      -5.3022      1.00000
     95      -5.1320      1.00000
     96      -4.9645      1.00000
     97      -4.8937      1.00000
     98      -4.5049      1.00000
     99      -4.4938      1.00000
    100      -4.0470      1.00000
    101      -3.8610      1.00000
    102      -3.8137      1.00000
    103      -3.5973      1.00000
    104      -3.4047      1.00000
    105      -3.1498      1.00014
    106      -2.3866     -0.00890
    107      -1.8742     -0.00001
    108      -1.0349      0.00000
    109      -0.9720      0.00000
    110      -0.9258      0.00000
    111      -0.6851      0.00000
    112      -0.6528      0.00000
    113      -0.5462      0.00000
    114      -0.5297      0.00000
    115       0.3938      0.00000
    116       0.4725      0.00000
    117       0.5387      0.00000
    118       0.8361      0.00000
    119       1.0930      0.00000
    120       1.1223      0.00000
    121       1.2096      0.00000
    122       1.3240      0.00000
    123       1.6673      0.00000
    124       1.6745      0.00000
    125       1.7522      0.00000
    126       1.9009      0.00000
    127       2.0146      0.00000
    128       2.0614      0.00000
    129       2.1114      0.00000
    130       2.2972      0.00000
    131       2.3351      0.00000
    132       2.4414      0.00000
    133       2.5881      0.00000
    134       2.5947      0.00000
    135       2.7322      0.00000
    136       2.8316      0.00000
    137       2.8438      0.00000
    138       2.8552      0.00000
    139       2.8713      0.00000
    140       3.1222      0.00000
    141       3.1758      0.00000
    142       3.2372      0.00000
    143       3.2481      0.00000
    144       3.3178      0.00000
    145       3.3691      0.00000
    146       3.4490      0.00000
    147       3.4973      0.00000
    148       3.6185      0.00000
    149       3.6443      0.00000
    150       3.8112      0.00000
    151       3.8197      0.00000
    152       3.8913      0.00000
    153       3.9608      0.00000
    154       4.0073      0.00000
    155       4.0614      0.00000
    156       4.0631      0.00000
    157       4.1567      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.9274      1.00000
      2     -21.8458      1.00000
      3     -21.6830      1.00000
      4     -21.1307      1.00000
      5     -20.7776      1.00000
      6     -20.7382      1.00000
      7     -20.2299      1.00000
      8     -20.1862      1.00000
      9     -20.0255      1.00000
     10     -20.0020      1.00000
     11     -19.6822      1.00000
     12     -19.6227      1.00000
     13     -18.6128      1.00000
     14     -18.5460      1.00000
     15     -18.0868      1.00000
     16     -18.0340      1.00000
     17     -17.8877      1.00000
     18     -17.8651      1.00000
     19     -17.5604      1.00000
     20     -17.5187      1.00000
     21     -16.9940      1.00000
     22     -16.9736      1.00000
     23     -16.8988      1.00000
     24     -16.8666      1.00000
     25     -15.8422      1.00000
     26     -15.6163      1.00000
     27     -15.6018      1.00000
     28     -15.5696      1.00000
     29     -14.9738      1.00000
     30     -14.2968      1.00000
     31     -14.2606      1.00000
     32     -14.0179      1.00000
     33     -13.7072      1.00000
     34     -13.6953      1.00000
     35     -13.5596      1.00000
     36     -13.5456      1.00000
     37     -13.3550      1.00000
     38     -13.3034      1.00000
     39     -13.0961      1.00000
     40     -12.3655      1.00000
     41     -11.9300      1.00000
     42     -11.8711      1.00000
     43     -11.8041      1.00000
     44     -11.7525      1.00000
     45     -11.4171      1.00000
     46     -11.3996      1.00000
     47     -10.8942      1.00000
     48     -10.8600      1.00000
     49     -10.5388      1.00000
     50     -10.4674      1.00000
     51     -10.2159      1.00000
     52      -9.9623      1.00000
     53      -9.9425      1.00000
     54      -9.9034      1.00000
     55      -9.7621      1.00000
     56      -9.7429      1.00000
     57      -9.7228      1.00000
     58      -9.5478      1.00000
     59      -9.5359      1.00000
     60      -9.5097      1.00000
     61      -9.4997      1.00000
     62      -9.1915      1.00000
     63      -9.1326      1.00000
     64      -8.8222      1.00000
     65      -8.7968      1.00000
     66      -8.7888      1.00000
     67      -8.6917      1.00000
     68      -8.6037      1.00000
     69      -8.4575      1.00000
     70      -8.4388      1.00000
     71      -8.3138      1.00000
     72      -8.2821      1.00000
     73      -8.2111      1.00000
     74      -8.1991      1.00000
     75      -8.1559      1.00000
     76      -7.9798      1.00000
     77      -7.8316      1.00000
     78      -7.7772      1.00000
     79      -7.6663      1.00000
     80      -7.4860      1.00000
     81      -7.3494      1.00000
     82      -7.2692      1.00000
     83      -6.7717      1.00000
     84      -6.6801      1.00000
     85      -6.6245      1.00000
     86      -6.4865      1.00000
     87      -6.3006      1.00000
     88      -6.2286      1.00000
     89      -6.1598      1.00000
     90      -5.9887      1.00000
     91      -5.7089      1.00000
     92      -5.5559      1.00000
     93      -5.5282      1.00000
     94      -5.3230      1.00000
     95      -5.1693      1.00000
     96      -4.9880      1.00000
     97      -4.9748      1.00000
     98      -4.9597      1.00000
     99      -4.5110      1.00000
    100      -4.0328      1.00000
    101      -3.8911      1.00000
    102      -3.8265      1.00000
    103      -3.5717      1.00000
    104      -3.4156      1.00000
    105      -2.9485      1.01016
    106      -2.4199      0.03354
    107      -2.0750     -0.00148
    108      -0.9632      0.00000
    109      -0.9249      0.00000
    110      -0.9201      0.00000
    111      -0.8612      0.00000
    112      -0.2455      0.00000
    113      -0.2155      0.00000
    114      -0.0765      0.00000
    115      -0.0469      0.00000
    116       0.2174      0.00000
    117       0.2656      0.00000
    118       0.7752      0.00000
    119       0.8334      0.00000
    120       0.9203      0.00000
    121       1.0631      0.00000
    122       1.3259      0.00000
    123       1.6393      0.00000
    124       1.6907      0.00000
    125       1.8353      0.00000
    126       2.0288      0.00000
    127       2.1104      0.00000
    128       2.1478      0.00000
    129       2.2177      0.00000
    130       2.3684      0.00000
    131       2.4134      0.00000
    132       2.4776      0.00000
    133       2.5363      0.00000
    134       2.7753      0.00000
    135       2.8160      0.00000
    136       2.9947      0.00000
    137       3.0353      0.00000
    138       3.0442      0.00000
    139       3.0898      0.00000
    140       3.1340      0.00000
    141       3.1619      0.00000
    142       3.2236      0.00000
    143       3.2486      0.00000
    144       3.3374      0.00000
    145       3.4390      0.00000
    146       3.4746      0.00000
    147       3.5047      0.00000
    148       3.5169      0.00000
    149       3.5312      0.00000
    150       3.6443      0.00000
    151       3.6827      0.00000
    152       3.6954      0.00000
    153       3.7465      0.00000
    154       3.8891      0.00000
    155       3.9807      0.00000
    156       4.0167      0.00000
    157       4.0423      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1483      1.00000
      2     -21.3256      1.00000
      3     -21.1967      1.00000
      4     -21.1967      1.00000
      5     -21.1714      1.00000
      6     -21.1714      1.00000
      7     -21.1587      1.00000
      8     -19.4482      1.00000
      9     -19.3711      1.00000
     10     -19.3711      1.00000
     11     -19.3429      1.00000
     12     -19.3353      1.00000
     13     -19.3353      1.00000
     14     -18.5348      1.00000
     15     -18.4798      1.00000
     16     -18.4798      1.00000
     17     -18.4410      1.00000
     18     -18.4410      1.00000
     19     -18.4408      1.00000
     20     -16.3878      1.00000
     21     -16.3296      1.00000
     22     -16.3296      1.00000
     23     -16.3125      1.00000
     24     -16.2929      1.00000
     25     -16.2928      1.00000
     26     -15.3658      1.00000
     27     -15.3297      1.00000
     28     -15.3297      1.00000
     29     -15.2930      1.00000
     30     -15.2861      1.00000
     31     -15.2861      1.00000
     32     -14.0153      1.00000
     33     -13.9848      1.00000
     34     -13.9848      1.00000
     35     -13.9565      1.00000
     36     -13.9565      1.00000
     37     -13.9477      1.00000
     38     -11.6690      1.00000
     39     -11.6380      1.00000
     40     -11.6380      1.00000
     41     -11.5901      1.00000
     42     -11.5901      1.00000
     43     -11.5836      1.00000
     44     -11.5004      1.00000
     45     -11.5004      1.00000
     46     -11.4735      1.00000
     47     -11.4612      1.00000
     48     -11.4537      1.00000
     49     -11.4537      1.00000
     50     -10.3969      1.00000
     51     -10.1399      1.00000
     52     -10.1399      1.00000
     53     -10.1149      1.00000
     54     -10.0896      1.00000
     55     -10.0896      1.00000
     56     -10.0745      1.00000
     57      -9.5926      1.00000
     58      -9.1726      1.00000
     59      -9.1726      1.00000
     60      -9.1077      1.00000
     61      -9.1077      1.00000
     62      -9.0946      1.00000
     63      -8.9014      1.00000
     64      -8.9014      1.00000
     65      -8.8461      1.00000
     66      -8.8205      1.00000
     67      -8.8205      1.00000
     68      -8.8093      1.00000
     69      -8.8050      1.00000
     70      -8.7971      1.00000
     71      -8.7971      1.00000
     72      -8.7650      1.00000
     73      -8.7650      1.00000
     74      -8.7592      1.00000
     75      -7.5267      1.00000
     76      -7.2885      1.00000
     77      -7.2885      1.00000
     78      -7.1996      1.00000
     79      -7.1710      1.00000
     80      -7.1710      1.00000
     81      -7.1417      1.00000
     82      -7.0596      1.00000
     83      -7.0596      1.00000
     84      -6.9930      1.00000
     85      -6.9930      1.00000
     86      -6.9790      1.00000
     87      -6.4231      1.00000
     88      -6.2350      1.00000
     89      -6.2350      1.00000
     90      -6.1058      1.00000
     91      -6.1058      1.00000
     92      -6.0934      1.00000
     93      -5.6997      1.00000
     94      -5.6997      1.00000
     95      -4.9263      1.00000
     96      -4.4949      1.00000
     97      -4.4949      1.00000
     98      -4.1444      1.00000
     99      -4.1321      1.00000
    100      -4.1321      1.00000
    101      -3.8202      1.00000
    102      -3.8202      1.00000
    103      -3.7051      1.00000
    104      -3.3492      1.00000
    105      -3.3492      1.00000
    106      -2.3895     -0.00611
    107      -1.3511      0.00000
    108      -1.3202      0.00000
    109      -1.3202      0.00000
    110      -1.3163      0.00000
    111      -1.3163      0.00000
    112      -1.1420      0.00000
    113       0.4207      0.00000
    114       0.4207      0.00000
    115       0.4623      0.00000
    116       0.5200      0.00000
    117       0.5200      0.00000
    118       0.5302      0.00000
    119       0.7929      0.00000
    120       1.3802      0.00000
    121       1.3802      0.00000
    122       1.4437      0.00000
    123       1.7289      0.00000
    124       1.9218      0.00000
    125       1.9218      0.00000
    126       1.9423      0.00000
    127       2.0701      0.00000
    128       2.2034      0.00000
    129       2.2034      0.00000
    130       2.2362      0.00000
    131       2.2362      0.00000
    132       2.2412      0.00000
    133       2.2797      0.00000
    134       2.4507      0.00000
    135       2.4507      0.00000
    136       2.5599      0.00000
    137       2.7199      0.00000
    138       2.7199      0.00000
    139       2.7691      0.00000
    140       2.8846      0.00000
    141       3.0091      0.00000
    142       3.0091      0.00000
    143       3.0784      0.00000
    144       3.0784      0.00000
    145       3.0870      0.00000
    146       3.1171      0.00000
    147       3.5250      0.00000
    148       3.5978      0.00000
    149       3.5978      0.00000
    150       3.9818      0.00000
    151       3.9818      0.00000
    152       3.9954      0.00000
    153       4.0025      0.00000
    154       4.0025      0.00000
    155       4.0638      0.00000
    156       4.1095      0.00000
    157       4.3091      0.00000

 k-point   2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.1115      1.00000
      2     -21.5536      1.00000
      3     -21.3668      1.00000
      4     -21.3338      1.00000
      5     -21.0006      1.00000
      6     -20.9603      1.00000
      7     -20.7845      1.00000
      8     -19.8974      1.00000
      9     -19.8553      1.00000
     10     -19.3447      1.00000
     11     -19.3197      1.00000
     12     -19.1466      1.00000
     13     -18.8257      1.00000
     14     -18.7887      1.00000
     15     -18.7804      1.00000
     16     -18.7628      1.00000
     17     -18.0978      1.00000
     18     -18.0781      1.00000
     19     -17.7499      1.00000
     20     -16.8102      1.00000
     21     -16.7594      1.00000
     22     -16.6827      1.00000
     23     -16.6728      1.00000
     24     -16.2093      1.00000
     25     -16.1974      1.00000
     26     -15.3496      1.00000
     27     -15.3368      1.00000
     28     -14.9910      1.00000
     29     -14.9711      1.00000
     30     -14.9200      1.00000
     31     -14.8372      1.00000
     32     -14.7997      1.00000
     33     -14.4347      1.00000
     34     -14.4294      1.00000
     35     -13.4673      1.00000
     36     -13.4590      1.00000
     37     -12.9744      1.00000
     38     -12.3736      1.00000
     39     -12.3183      1.00000
     40     -12.1883      1.00000
     41     -12.1791      1.00000
     42     -11.8518      1.00000
     43     -11.8473      1.00000
     44     -11.4607      1.00000
     45     -11.4150      1.00000
     46     -10.9991      1.00000
     47     -10.9661      1.00000
     48     -10.7592      1.00000
     49     -10.7433      1.00000
     50     -10.6655      1.00000
     51     -10.6384      1.00000
     52     -10.3391      1.00000
     53      -9.9136      1.00000
     54      -9.8838      1.00000
     55      -9.8434      1.00000
     56      -9.6950      1.00000
     57      -9.4525      1.00000
     58      -9.4413      1.00000
     59      -9.3949      1.00000
     60      -9.3551      1.00000
     61      -9.2996      1.00000
     62      -9.2776      1.00000
     63      -9.0533      1.00000
     64      -9.0398      1.00000
     65      -8.9910      1.00000
     66      -8.9815      1.00000
     67      -8.8727      1.00000
     68      -8.8523      1.00000
     69      -8.8432      1.00000
     70      -8.6762      1.00000
     71      -8.6131      1.00000
     72      -8.3542      1.00000
     73      -8.3332      1.00000
     74      -7.8571      1.00000
     75      -7.8183      1.00000
     76      -7.6352      1.00000
     77      -7.5826      1.00000
     78      -7.5164      1.00000
     79      -7.4918      1.00000
     80      -7.1952      1.00000
     81      -7.0884      1.00000
     82      -7.0709      1.00000
     83      -7.0229      1.00000
     84      -6.8719      1.00000
     85      -6.7552      1.00000
     86      -6.6227      1.00000
     87      -6.4886      1.00000
     88      -6.4515      1.00000
     89      -6.3699      1.00000
     90      -5.9069      1.00000
     91      -5.8631      1.00000
     92      -5.8488      1.00000
     93      -5.7456      1.00000
     94      -5.5659      1.00000
     95      -5.0370      1.00000
     96      -4.6801      1.00000
     97      -4.5740      1.00000
     98      -4.4251      1.00000
     99      -4.2352      1.00000
    100      -4.0668      1.00000
    101      -3.8266      1.00000
    102      -3.7649      1.00000
    103      -3.6879      1.00000
    104      -3.3538      1.00000
    105      -3.3439      1.00000
    106      -2.3811     -0.01371
    107      -1.5035      0.00000
    108      -1.4337      0.00000
    109      -1.0844      0.00000
    110      -1.0567      0.00000
    111      -1.0320      0.00000
    112      -0.9467      0.00000
    113      -0.3486      0.00000
    114       0.0183      0.00000
    115       0.0407      0.00000
    116       0.7995      0.00000
    117       0.9136      0.00000
    118       0.9508      0.00000
    119       1.1751      0.00000
    120       1.3015      0.00000
    121       1.3749      0.00000
    122       1.4154      0.00000
    123       1.4743      0.00000
    124       1.5667      0.00000
    125       1.7368      0.00000
    126       1.8041      0.00000
    127       2.0005      0.00000
    128       2.0037      0.00000
    129       2.0957      0.00000
    130       2.1426      0.00000
    131       2.3656      0.00000
    132       2.3903      0.00000
    133       2.4160      0.00000
    134       2.4896      0.00000
    135       2.6437      0.00000
    136       2.7735      0.00000
    137       2.8328      0.00000
    138       2.8348      0.00000
    139       2.8965      0.00000
    140       2.9870      0.00000
    141       3.0243      0.00000
    142       3.0752      0.00000
    143       3.1885      0.00000
    144       3.2183      0.00000
    145       3.3394      0.00000
    146       3.3465      0.00000
    147       3.4929      0.00000
    148       3.4969      0.00000
    149       3.6086      0.00000
    150       3.7018      0.00000
    151       3.7209      0.00000
    152       3.8445      0.00000
    153       4.0198      0.00000
    154       4.0246      0.00000
    155       4.1427      0.00000
    156       4.1461      0.00000
    157       4.2009      0.00000

 k-point   3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.0042      1.00000
      2     -21.8030      1.00000
      3     -21.4444      1.00000
      4     -21.4084      1.00000
      5     -20.7072      1.00000
      6     -20.6640      1.00000
      7     -20.3406      1.00000
      8     -20.3017      1.00000
      9     -20.2946      1.00000
     10     -19.7611      1.00000
     11     -19.2399      1.00000
     12     -19.2129      1.00000
     13     -19.0405      1.00000
     14     -19.0273      1.00000
     15     -18.1811      1.00000
     16     -18.1388      1.00000
     17     -17.6617      1.00000
     18     -17.6404      1.00000
     19     -17.4964      1.00000
     20     -17.4539      1.00000
     21     -17.1749      1.00000
     22     -17.1574      1.00000
     23     -17.0745      1.00000
     24     -16.2054      1.00000
     25     -16.1937      1.00000
     26     -15.6975      1.00000
     27     -15.1501      1.00000
     28     -15.1398      1.00000
     29     -14.8348      1.00000
     30     -14.8239      1.00000
     31     -14.5954      1.00000
     32     -14.5790      1.00000
     33     -14.0363      1.00000
     34     -13.9880      1.00000
     35     -13.1886      1.00000
     36     -13.1362      1.00000
     37     -12.9189      1.00000
     38     -12.9116      1.00000
     39     -12.7148      1.00000
     40     -12.7019      1.00000
     41     -12.3547      1.00000
     42     -12.3486      1.00000
     43     -11.9401      1.00000
     44     -11.3213      1.00000
     45     -11.2718      1.00000
     46     -11.0511      1.00000
     47     -11.0191      1.00000
     48     -10.8904      1.00000
     49     -10.4468      1.00000
     50     -10.4070      1.00000
     51     -10.2412      1.00000
     52     -10.0644      1.00000
     53     -10.0542      1.00000
     54      -9.9165      1.00000
     55      -9.8697      1.00000
     56      -9.8411      1.00000
     57      -9.5252      1.00000
     58      -9.5149      1.00000
     59      -9.5035      1.00000
     60      -9.4294      1.00000
     61      -9.4237      1.00000
     62      -9.3878      1.00000
     63      -9.0965      1.00000
     64      -9.0908      1.00000
     65      -9.0541      1.00000
     66      -8.7581      1.00000
     67      -8.7060      1.00000
     68      -8.6656      1.00000
     69      -8.5266      1.00000
     70      -8.3330      1.00000
     71      -8.2716      1.00000
     72      -8.1383      1.00000
     73      -8.1280      1.00000
     74      -8.0613      1.00000
     75      -8.0329      1.00000
     76      -7.9961      1.00000
     77      -7.9905      1.00000
     78      -7.9717      1.00000
     79      -7.5505      1.00000
     80      -7.1999      1.00000
     81      -7.0873      1.00000
     82      -7.0607      1.00000
     83      -6.9635      1.00000
     84      -6.9345      1.00000
     85      -6.7321      1.00000
     86      -6.7089      1.00000
     87      -6.3618      1.00000
     88      -6.3140      1.00000
     89      -6.0496      1.00000
     90      -6.0231      1.00000
     91      -5.7152      1.00000
     92      -5.5591      1.00000
     93      -5.4241      1.00000
     94      -5.3515      1.00000
     95      -5.0787      1.00000
     96      -5.0665      1.00000
     97      -4.9694      1.00000
     98      -4.9563      1.00000
     99      -4.2548      1.00000
    100      -4.0551      1.00000
    101      -3.8637      1.00000
    102      -3.6800      1.00000
    103      -3.6785      1.00000
    104      -3.3312      1.00000
    105      -3.3218      1.00000
    106      -2.3744     -0.01872
    107      -1.5945      0.00000
    108      -1.5099      0.00000
    109      -0.8707      0.00000
    110      -0.7710      0.00000
    111      -0.7264      0.00000
    112      -0.3996      0.00000
    113      -0.3855      0.00000
    114      -0.3527      0.00000
    115      -0.3236      0.00000
    116       0.4448      0.00000
    117       0.4741      0.00000
    118       0.8503      0.00000
    119       1.1694      0.00000
    120       1.1717      0.00000
    121       1.3860      0.00000
    122       1.4954      0.00000
    123       1.5545      0.00000
    124       1.7170      0.00000
    125       1.8060      0.00000
    126       1.8358      0.00000
    127       1.8887      0.00000
    128       2.0107      0.00000
    129       2.1365      0.00000
    130       2.1871      0.00000
    131       2.2598      0.00000
    132       2.4932      0.00000
    133       2.5373      0.00000
    134       2.6057      0.00000
    135       2.7334      0.00000
    136       2.7535      0.00000
    137       2.8207      0.00000
    138       2.9473      0.00000
    139       2.9782      0.00000
    140       3.0989      0.00000
    141       3.1695      0.00000
    142       3.2937      0.00000
    143       3.3133      0.00000
    144       3.4854      0.00000
    145       3.5133      0.00000
    146       3.5503      0.00000
    147       3.5905      0.00000
    148       3.6481      0.00000
    149       3.7344      0.00000
    150       3.7630      0.00000
    151       3.7933      0.00000
    152       3.7973      0.00000
    153       3.9123      0.00000
    154       3.9283      0.00000
    155       3.9601      0.00000
    156       4.0619      0.00000
    157       4.0728      0.00000

 k-point   4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -22.0388      1.00000
      2     -21.6859      1.00000
      3     -21.6205      1.00000
      4     -21.1122      1.00000
      5     -21.0722      1.00000
      6     -20.5648      1.00000
      7     -20.5030      1.00000
      8     -20.3508      1.00000
      9     -19.8195      1.00000
     10     -19.7857      1.00000
     11     -19.4503      1.00000
     12     -19.4163      1.00000
     13     -18.7420      1.00000
     14     -18.7056      1.00000
     15     -18.3822      1.00000
     16     -18.3464      1.00000
     17     -18.1911      1.00000
     18     -17.4076      1.00000
     19     -17.3698      1.00000
     20     -17.3419      1.00000
     21     -17.3126      1.00000
     22     -16.8728      1.00000
     23     -16.8282      1.00000
     24     -16.7014      1.00000
     25     -15.7455      1.00000
     26     -15.6549      1.00000
     27     -15.3345      1.00000
     28     -15.3028      1.00000
     29     -15.0176      1.00000
     30     -14.6167      1.00000
     31     -14.5601      1.00000
     32     -14.3133      1.00000
     33     -14.2748      1.00000
     34     -13.8998      1.00000
     35     -13.8964      1.00000
     36     -12.9083      1.00000
     37     -12.8252      1.00000
     38     -12.7657      1.00000
     39     -12.7540      1.00000
     40     -12.4642      1.00000
     41     -12.4311      1.00000
     42     -12.0699      1.00000
     43     -12.0482      1.00000
     44     -11.3778      1.00000
     45     -11.3733      1.00000
     46     -11.3015      1.00000
     47     -10.6818      1.00000
     48     -10.6623      1.00000
     49     -10.4240      1.00000
     50     -10.3460      1.00000
     51     -10.2992      1.00000
     52     -10.2387      1.00000
     53     -10.2023      1.00000
     54     -10.1711      1.00000
     55     -10.0931      1.00000
     56      -9.8227      1.00000
     57      -9.6392      1.00000
     58      -9.3552      1.00000
     59      -9.2901      1.00000
     60      -9.1871      1.00000
     61      -9.1711      1.00000
     62      -9.1511      1.00000
     63      -9.1151      1.00000
     64      -9.0946      1.00000
     65      -9.0152      1.00000
     66      -8.9200      1.00000
     67      -8.8752      1.00000
     68      -8.8483      1.00000
     69      -8.6044      1.00000
     70      -8.5957      1.00000
     71      -8.5096      1.00000
     72      -8.3327      1.00000
     73      -8.2135      1.00000
     74      -7.9448      1.00000
     75      -7.9094      1.00000
     76      -7.6901      1.00000
     77      -7.6272      1.00000
     78      -7.5678      1.00000
     79      -7.5278      1.00000
     80      -7.4531      1.00000
     81      -7.4337      1.00000
     82      -7.2266      1.00000
     83      -7.1160      1.00000
     84      -6.6708      1.00000
     85      -6.6493      1.00000
     86      -6.5740      1.00000
     87      -6.3621      1.00000
     88      -6.1628      1.00000
     89      -6.1165      1.00000
     90      -6.0339      1.00000
     91      -5.9469      1.00000
     92      -5.8169      1.00000
     93      -5.4708      1.00000
     94      -5.3022      1.00000
     95      -5.1320      1.00000
     96      -4.9645      1.00000
     97      -4.8937      1.00000
     98      -4.5049      1.00000
     99      -4.4938      1.00000
    100      -4.0470      1.00000
    101      -3.8610      1.00000
    102      -3.8137      1.00000
    103      -3.5973      1.00000
    104      -3.4047      1.00000
    105      -3.1498      1.00014
    106      -2.3866     -0.00890
    107      -1.8742     -0.00001
    108      -1.0349      0.00000
    109      -0.9720      0.00000
    110      -0.9258      0.00000
    111      -0.6851      0.00000
    112      -0.6528      0.00000
    113      -0.5462      0.00000
    114      -0.5297      0.00000
    115       0.3938      0.00000
    116       0.4725      0.00000
    117       0.5387      0.00000
    118       0.8361      0.00000
    119       1.0930      0.00000
    120       1.1223      0.00000
    121       1.2096      0.00000
    122       1.3240      0.00000
    123       1.6673      0.00000
    124       1.6745      0.00000
    125       1.7523      0.00000
    126       1.9009      0.00000
    127       2.0146      0.00000
    128       2.0614      0.00000
    129       2.1114      0.00000
    130       2.2972      0.00000
    131       2.3351      0.00000
    132       2.4414      0.00000
    133       2.5881      0.00000
    134       2.5947      0.00000
    135       2.7322      0.00000
    136       2.8316      0.00000
    137       2.8438      0.00000
    138       2.8552      0.00000
    139       2.8713      0.00000
    140       3.1222      0.00000
    141       3.1758      0.00000
    142       3.2372      0.00000
    143       3.2481      0.00000
    144       3.3178      0.00000
    145       3.3691      0.00000
    146       3.4490      0.00000
    147       3.4973      0.00000
    148       3.6185      0.00000
    149       3.6444      0.00000
    150       3.8113      0.00000
    151       3.8197      0.00000
    152       3.8913      0.00000
    153       3.9608      0.00000
    154       4.0074      0.00000
    155       4.0614      0.00000
    156       4.0631      0.00000
    157       4.1588      0.00000

 k-point   5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.9274      1.00000
      2     -21.8458      1.00000
      3     -21.6830      1.00000
      4     -21.1307      1.00000
      5     -20.7776      1.00000
      6     -20.7382      1.00000
      7     -20.2299      1.00000
      8     -20.1862      1.00000
      9     -20.0255      1.00000
     10     -20.0020      1.00000
     11     -19.6822      1.00000
     12     -19.6227      1.00000
     13     -18.6128      1.00000
     14     -18.5460      1.00000
     15     -18.0868      1.00000
     16     -18.0340      1.00000
     17     -17.8877      1.00000
     18     -17.8651      1.00000
     19     -17.5604      1.00000
     20     -17.5187      1.00000
     21     -16.9940      1.00000
     22     -16.9736      1.00000
     23     -16.8988      1.00000
     24     -16.8666      1.00000
     25     -15.8422      1.00000
     26     -15.6163      1.00000
     27     -15.6018      1.00000
     28     -15.5696      1.00000
     29     -14.9738      1.00000
     30     -14.2968      1.00000
     31     -14.2606      1.00000
     32     -14.0179      1.00000
     33     -13.7072      1.00000
     34     -13.6953      1.00000
     35     -13.5596      1.00000
     36     -13.5456      1.00000
     37     -13.3550      1.00000
     38     -13.3034      1.00000
     39     -13.0961      1.00000
     40     -12.3655      1.00000
     41     -11.9300      1.00000
     42     -11.8711      1.00000
     43     -11.8041      1.00000
     44     -11.7525      1.00000
     45     -11.4171      1.00000
     46     -11.3996      1.00000
     47     -10.8942      1.00000
     48     -10.8600      1.00000
     49     -10.5388      1.00000
     50     -10.4674      1.00000
     51     -10.2159      1.00000
     52      -9.9623      1.00000
     53      -9.9425      1.00000
     54      -9.9034      1.00000
     55      -9.7621      1.00000
     56      -9.7429      1.00000
     57      -9.7228      1.00000
     58      -9.5478      1.00000
     59      -9.5359      1.00000
     60      -9.5097      1.00000
     61      -9.4997      1.00000
     62      -9.1915      1.00000
     63      -9.1326      1.00000
     64      -8.8222      1.00000
     65      -8.7968      1.00000
     66      -8.7888      1.00000
     67      -8.6917      1.00000
     68      -8.6037      1.00000
     69      -8.4575      1.00000
     70      -8.4388      1.00000
     71      -8.3138      1.00000
     72      -8.2821      1.00000
     73      -8.2111      1.00000
     74      -8.1991      1.00000
     75      -8.1559      1.00000
     76      -7.9798      1.00000
     77      -7.8316      1.00000
     78      -7.7772      1.00000
     79      -7.6663      1.00000
     80      -7.4860      1.00000
     81      -7.3494      1.00000
     82      -7.2692      1.00000
     83      -6.7717      1.00000
     84      -6.6801      1.00000
     85      -6.6245      1.00000
     86      -6.4865      1.00000
     87      -6.3006      1.00000
     88      -6.2286      1.00000
     89      -6.1598      1.00000
     90      -5.9887      1.00000
     91      -5.7089      1.00000
     92      -5.5559      1.00000
     93      -5.5282      1.00000
     94      -5.3230      1.00000
     95      -5.1693      1.00000
     96      -4.9880      1.00000
     97      -4.9748      1.00000
     98      -4.9597      1.00000
     99      -4.5110      1.00000
    100      -4.0328      1.00000
    101      -3.8911      1.00000
    102      -3.8265      1.00000
    103      -3.5717      1.00000
    104      -3.4156      1.00000
    105      -2.9485      1.01016
    106      -2.4199      0.03354
    107      -2.0750     -0.00148
    108      -0.9632      0.00000
    109      -0.9249      0.00000
    110      -0.9201      0.00000
    111      -0.8612      0.00000
    112      -0.2455      0.00000
    113      -0.2155      0.00000
    114      -0.0765      0.00000
    115      -0.0469      0.00000
    116       0.2174      0.00000
    117       0.2656      0.00000
    118       0.7752      0.00000
    119       0.8334      0.00000
    120       0.9203      0.00000
    121       1.0631      0.00000
    122       1.3259      0.00000
    123       1.6393      0.00000
    124       1.6908      0.00000
    125       1.8353      0.00000
    126       2.0288      0.00000
    127       2.1105      0.00000
    128       2.1478      0.00000
    129       2.2178      0.00000
    130       2.3684      0.00000
    131       2.4134      0.00000
    132       2.4776      0.00000
    133       2.5363      0.00000
    134       2.7752      0.00000
    135       2.8160      0.00000
    136       2.9948      0.00000
    137       3.0353      0.00000
    138       3.0442      0.00000
    139       3.0898      0.00000
    140       3.1340      0.00000
    141       3.1620      0.00000
    142       3.2235      0.00000
    143       3.2486      0.00000
    144       3.3374      0.00000
    145       3.4390      0.00000
    146       3.4746      0.00000
    147       3.5048      0.00000
    148       3.5169      0.00000
    149       3.5312      0.00000
    150       3.6444      0.00000
    151       3.6827      0.00000
    152       3.6954      0.00000
    153       3.7466      0.00000
    154       3.8891      0.00000
    155       3.9807      0.00000
    156       4.0167      0.00000
    157       4.0424      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x   201.8954   -5.7412    4.0718   -2.3146    0.9415   16.9110    0.0939   -0.0492    0.0886   -0.1158
x    -3.1829   -0.1535    0.0924   -0.0533    0.0382   -2.9486   -0.0758    0.0399   -0.0206    0.0116
x    -0.0969   -0.0024    0.0029   -0.0020    0.0011   -0.0239   -0.0006    0.0003   -0.0003    0.0003
x    -0.0036   -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y   201.8954    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000   -0.0036   -0.0001    0.0008    0.0001   -0.0005   -0.0969    0.0025    0.0664   -0.0293
y    -0.0084   -3.1830    0.4425    0.0443    0.0111    3.0298
z   201.8954   -1.2377    0.1622   -0.0220   -0.0162    0.0799   -0.0040   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0890   -0.0010    0.0002    0.0003    0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000   -0.0010   -0.0003   -0.0001   -0.0001
z    -0.0001    0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000  -16.6616
z    -0.4987   -0.2007   -0.0015    0.0895   -0.0848   -0.0022
 total charge-density along one line
x   210.0000   -8.9175    6.8626   -4.5500    2.5418   16.9122    0.5843   -0.1799    0.0136    0.0366
x    -2.7788   -0.0483    0.0484   -0.0489    0.0463   -2.2507   -0.0500    0.0290   -0.0192    0.0140
x    -0.0897   -0.0020    0.0034   -0.0025    0.0013   -0.0362   -0.0010    0.0005   -0.0003    0.0002
x    -0.0057    0.0000   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
x    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
x     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y   210.0000   -8.9175    6.8626   -4.5500    2.5418   16.9122    0.5843   -0.1799    0.0136    0.0366
y    -2.7788   -0.0483    0.0484   -0.0489    0.0463   -2.2507   -0.0500    0.0290   -0.0192    0.0140
y    -0.0897   -0.0020    0.0034   -0.0025    0.0013   -0.0362   -0.0010    0.0005   -0.0003    0.0002
y    -0.0057    0.0000   -0.0002    0.0002   -0.0002    0.0013    0.0001    0.0000    0.0000    0.0000
y    -0.0004   -0.0001    0.0001   -0.0001    0.0001   -0.0004    0.0000    0.0000    0.0000    0.0000
y     0.0002    0.0000    0.0000    0.0000    0.0000   -0.0001    0.0000    0.0000    0.0000    0.0000
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z   210.0000 -204.7720  190.8725 -172.5995  154.1964 -137.8458  123.3561 -109.3199   94.6211  -79.2693
z    64.2615  -50.8507   39.8361  -31.2853   24.7162  -19.4919   15.1429  -11.4663    8.4373   -6.0593
z     4.2707   -2.9437    1.9398   -1.1614    0.5642   -0.1341   -0.1446    0.3038   -0.3854    0.4253
z    -0.4428    0.4422   -0.4224    0.3854   -0.3386    0.2910   -0.2487    0.2127   -0.1809    0.1515
z    -0.1243    0.1007   -0.0819    0.0676   -0.0565    0.0473   -0.0393    0.0325   -0.0272    0.0231
z    -0.0198    0.0167   -0.0138    0.0112   -0.0091    0.0074   -0.0059    0.0046   -0.0033    0.0022
z    -0.0014    0.0009   -0.0005    0.0001    0.0003   -0.0005    0.0006   -0.0005    0.0005   -0.0004
z     0.0004   -0.0003    0.0002    0.0000   -0.0001    0.0001   -0.0002    0.0002   -0.0002    0.0003
z    -0.0003    0.0002   -0.0002    0.0002   -0.0001    0.0001   -0.0001    0.0000    0.0000   -0.0001
z     0.0001   -0.0001    0.0001   -0.0001    0.0001   -0.0001    0.0001   -0.0001    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
-10.693   0.000   0.000   0.006   0.000   0.163   0.000   0.000
  0.000 -10.882   0.000   0.000   0.006   0.000   0.187   0.000
  0.000   0.000 -11.014   0.000   0.000   0.000   0.000   0.202
  0.006   0.000   0.000 -10.882   0.000  -0.001   0.000   0.000
  0.000   0.006   0.000   0.000 -10.693   0.000  -0.001   0.000
  0.163   0.000   0.000  -0.001   0.000   0.180   0.000   0.000
  0.000   0.187   0.000   0.000  -0.001   0.000   0.177   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
 -0.001   0.000   0.000   0.187   0.000   0.000   0.000   0.000
  0.000  -0.001   0.000   0.000   0.163   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000  -0.005   0.000   0.000   0.000   0.000   0.000
  0.000   0.028   0.000   0.000  -0.001   0.000  -0.003   0.000
  0.000   0.000   0.027   0.000   0.000   0.000   0.000  -0.003
 -0.001   0.000   0.000   0.028   0.000   0.000   0.000   0.000
  0.000  -0.021   0.000   0.000   0.001   0.000   0.003   0.000
  0.000   0.000  -0.019   0.000   0.000   0.000   0.000   0.002
  0.001   0.000   0.000  -0.021   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-10.693   0.000   0.000   0.006   0.000   0.163   0.000   0.000
  0.000 -10.882   0.000   0.000   0.006   0.000   0.187   0.000
  0.000   0.000 -11.014   0.000   0.000   0.000   0.000   0.202
  0.006   0.000   0.000 -10.882   0.000  -0.001   0.000   0.000
  0.000   0.006   0.000   0.000 -10.693   0.000  -0.001   0.000
  0.163   0.000   0.000  -0.001   0.000   0.180   0.000   0.000
  0.000   0.187   0.000   0.000  -0.001   0.000   0.177   0.000
  0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.176
 -0.001   0.000   0.000   0.187   0.000   0.000   0.000   0.000
  0.000  -0.001   0.000   0.000   0.163   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000   0.000   0.000  -0.005
  0.000   0.000  -0.005   0.000   0.000   0.000   0.000   0.000
  0.000   0.028   0.000   0.000  -0.001   0.000  -0.003   0.000
  0.000   0.000   0.027   0.000   0.000   0.000   0.000  -0.003
 -0.001   0.000   0.000   0.028   0.000   0.000   0.000   0.000
  0.000  -0.021   0.000   0.000   0.001   0.000   0.003   0.000
  0.000   0.000  -0.019   0.000   0.000   0.000   0.000   0.002
  0.001   0.000   0.000  -0.021   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.937  -0.001   0.001   0.030   0.000   0.119   0.000  -0.002   0.005   0.000  -0.042  -0.003   0.000  -0.007  -0.009   0.000
 -0.001   1.894  -0.001   0.002   0.030   0.000   0.174   0.001   0.000   0.008   0.010   0.000   0.027   0.001   0.000   0.031
  0.001  -0.001   1.646  -0.005   0.000  -0.002   0.001   0.439   0.003   0.000  -0.274   0.064  -0.001  -0.118  -0.002   0.000
  0.030   0.002  -0.005   1.893  -0.001   0.008   0.000   0.004   0.174   0.000   0.042   0.002   0.000   0.005   0.027   0.000
  0.000   0.030   0.000  -0.001   1.936   0.000   0.005  -0.001   0.000   0.119  -0.011  -0.001  -0.009  -0.002   0.000  -0.001
  0.119   0.000  -0.002   0.008   0.000   0.032   0.000   0.001  -0.033   0.000   0.007   0.000   0.000   0.001   0.015   0.000
  0.000   0.174   0.001   0.000   0.005   0.000   0.167   0.000   0.000  -0.033  -0.003   0.000  -0.054   0.000   0.000   0.006
 -0.002   0.001   0.439   0.004  -0.001   0.001   0.000   0.491  -0.002   0.000   0.396  -0.241   0.000  -0.199   0.001   0.000
  0.005   0.000   0.003   0.174   0.000  -0.033   0.000  -0.002   0.166   0.000  -0.011   0.000   0.000  -0.001  -0.054   0.000
  0.000   0.008   0.000   0.000   0.119   0.000  -0.033   0.000   0.000   0.032   0.002   0.000   0.015   0.000   0.000  -0.001
 -0.042   0.010  -0.274   0.042  -0.011   0.007  -0.003   0.396  -0.011   0.002   0.807  -0.314   0.002  -0.192   0.009   0.000
 -0.003   0.000   0.064   0.002  -0.001   0.000   0.000  -0.241   0.000   0.000  -0.314   0.215   0.000   0.122   0.000   0.000
  0.000   0.027  -0.001   0.000  -0.009   0.000  -0.054   0.000   0.000   0.015   0.002   0.000   0.024   0.000   0.000  -0.001
 -0.007   0.001  -0.118   0.005  -0.002   0.001   0.000  -0.199  -0.001   0.000  -0.192   0.122   0.000   0.090   0.001   0.000
 -0.009   0.000  -0.002   0.027   0.000   0.015   0.000   0.001  -0.054   0.000   0.009   0.000   0.000   0.001   0.024   0.000
  0.000   0.031   0.000   0.000  -0.001   0.000   0.006   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.029   0.000   0.000   0.000   0.000   0.021   0.000   0.000   0.009  -0.010   0.000  -0.008   0.000   0.000
 -0.001   0.000   0.000   0.031   0.000  -0.001   0.000   0.000   0.006   0.000   0.001   0.000   0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   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   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   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 ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.390   0.102   8.235   8.726
  2        0.864   1.782   0.000   2.646
  3        0.863   1.781   0.000   2.644
  4        0.863   1.781   0.000   2.645
  5        0.864   1.782   0.000   2.646
  6        0.864   1.781   0.000   2.645
  7        0.864   1.782   0.000   2.646
  8        0.864   1.783   0.000   2.646
  9        0.863   1.781   0.000   2.644
 10        0.864   1.783   0.000   2.647
 11        0.864   1.782   0.000   2.646
 12        0.864   1.782   0.000   2.646
 13        0.864   1.783   0.000   2.647
 14        0.862   1.756   0.000   2.618
 15        0.862   1.759   0.000   2.621
 16        0.864   1.784   0.000   2.647
 17        0.863   1.781   0.000   2.644
 18        0.863   1.780   0.000   2.644
 19        0.863   1.777   0.000   2.639
 20        0.862   1.747   0.000   2.609
 21        0.863   1.778   0.000   2.640
 22        0.863   1.779   0.000   2.642
 23        0.863   1.779   0.000   2.643
 24        0.863   1.779   0.000   2.642
 25        0.864   1.783   0.000   2.647
 26        0.864   1.783   0.000   2.646
 27        0.864   1.785   0.000   2.648
 28        0.863   1.782   0.000   2.645
 29        0.864   1.785   0.000   2.648
 30        0.863   1.784   0.000   2.647
 31        0.863   1.785   0.000   2.648
 32        0.863   1.784   0.000   2.647
 33        0.862   1.787   0.000   2.649
 34        0.862   1.787   0.000   2.649
 35        0.863   1.785   0.000   2.647
 36        0.863   1.782   0.000   2.645
 37        0.864   1.783   0.000   2.647
 38        0.862   1.784   0.000   2.646
 39        0.853   1.774   0.000   2.627
 40        0.862   1.785   0.000   2.647
 41        0.864   1.783   0.000   2.647
 42        0.863   1.781   0.000   2.644
 43        0.863   1.781   0.000   2.644
 44        0.862   1.782   0.000   2.645
 45        0.862   1.783   0.000   2.645
 46        0.863   1.781   0.000   2.644
 47        0.863   1.782   0.000   2.645
 48        0.863   1.782   0.000   2.645
 49        0.864   1.783   0.000   2.647
 50        0.863   1.782   0.000   2.644
 51        0.864   1.784   0.000   2.647
------------------------------------------------
tot       43.536  89.126   8.235 140.897
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  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   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   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   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


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


    CHARGE:  VPU time   91.88: CPU time   47.21
    FORLOC:  VPU time    1.13: CPU time    1.13
    FORNL :  VPU time  251.29: CPU time  126.21
    STRESS:  VPU time  752.70: CPU time  378.90
    FORCOR:  VPU time    8.79: CPU time    8.78
    FORHAR:  VPU time    2.15: CPU time    2.15
    MIXING:  VPU time    0.18: CPU time    0.18
 d Force = 0.7980884E-05[ 0.438E-05, 0.116E-04]  d Energy = 0.9859641E-04-0.906E-04
 d Force =-0.1074504E+00[-0.107E+00,-0.107E+00]  d Ewald  =-0.8532347E+01 0.842E+01


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -462.992388 eV

  energy  without entropy=     -463.007623  energy(sigma->0) =     -462.997466
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z     92.66     92.66     92.66
  Ewald    40632.33  40632.33 -47408.24      0.00      0.00      0.00
  Hartree  40116.90  40116.90 -39451.71      0.00      0.00      0.00
  E(xc)     -773.64   -773.64   -801.36      0.00      0.00      0.00
  Local   -83025.96 -83025.96  84189.93      0.00      0.00      0.00
  n-local   -219.91   -219.46   -211.85     -0.87      0.19      0.80
  augment     21.36     21.36     19.02      0.00      0.00      0.00
  Kinetic   3153.99   3157.08   3571.49     -5.52      0.02      0.09
  -------------------------------------------------------------------------------------
  Total       -0.50     -0.50     -0.06      0.00      0.00      0.00
  in kB       -0.30     -0.30     -0.04      0.00      0.00      0.00
  external pressure =       -0.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     2638.06
      direct lattice vectors                 reciprocal lattice vectors
    12.353672215  0.000000119  0.000000000     0.080947590  0.046735184  0.000000000
    -6.176842650 10.698589122  0.000000000    -0.000000001  0.093470268  0.000000000
     0.000000000  0.000000000 19.960084813     0.000000000  0.000000000  0.050099988

  length of vectors
    12.353672215 12.353671290 19.960084813     0.093470261  0.093470268  0.050099988


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.194E-06 -.244E-04 -.111E+04   -.994E-05 -.192E-04 0.110E+04   -.197E-19 0.139E-16 0.409E+01   0.252E-08 0.636E-06 -.467E-02
   -.117E+01 0.678E+00 0.162E+02   0.122E+01 -.703E+00 -.163E+02   -.390E-01 0.225E-01 0.201E-01   -.480E-03 0.276E-03 0.181E-02
   0.631E+01 0.433E+01 0.190E+02   -.629E+01 -.435E+01 -.190E+02   -.123E-01 0.171E-01 -.302E-01   -.528E-03 0.161E-02 0.168E-02
   0.690E+01 0.330E+01 0.190E+02   -.692E+01 -.327E+01 -.190E+02   0.865E-02 -.192E-01 -.302E-01   0.113E-02 -.126E-02 0.168E-02
   -.634E-04 -.136E+01 0.162E+02   0.159E-03 0.141E+01 -.163E+02   0.276E-07 -.450E-01 0.201E-01   0.150E-07 -.558E-03 0.181E-02
   -.472E+01 -.273E+01 0.126E+02   0.473E+01 0.273E+01 -.127E+02   -.857E-02 -.495E-02 0.391E-01   0.218E-03 0.121E-03 0.130E-02
   -.103E-03 0.545E+01 0.126E+02   0.151E-03 -.546E+01 -.127E+02   -.605E-08 0.989E-02 0.391E-01   0.115E-07 -.253E-03 0.130E-02
   0.581E+01 0.182E+02 0.190E+02   -.578E+01 -.183E+02 -.190E+02   -.231E-01 0.104E+00 0.951E-03   0.139E-03 0.249E-03 0.206E-02
   0.226E+02 0.130E+02 0.318E+02   -.226E+02 -.131E+02 -.317E+02   0.552E-01 0.319E-01 -.126E+00   0.293E-02 0.169E-02 0.199E-02
   0.187E+02 -.407E+01 0.190E+02   -.187E+02 0.414E+01 -.190E+02   0.785E-01 -.720E-01 0.951E-03   0.284E-03 -.657E-05 0.207E-02
   0.472E+01 -.273E+01 0.126E+02   -.473E+01 0.273E+01 -.127E+02   0.857E-02 -.495E-02 0.391E-01   -.218E-03 0.121E-03 0.130E-02
   0.117E+01 0.678E+00 0.162E+02   -.122E+01 -.703E+00 -.163E+02   0.390E-01 0.225E-01 0.201E-01   0.480E-03 0.275E-03 0.181E-02
   -.581E+01 0.182E+02 0.190E+02   0.578E+01 -.183E+02 -.190E+02   0.231E-01 0.104E+00 0.951E-03   -.139E-03 0.249E-03 0.206E-02
   -.117E-03 0.405E+02 0.337E+02   0.182E-03 -.414E+02 -.350E+02   -.542E-06 0.886E+00 0.129E+01   -.397E-07 0.376E-02 0.102E-02
   0.351E+02 -.203E+02 0.337E+02   -.359E+02 0.207E+02 -.350E+02   0.767E+00 -.443E+00 0.129E+01   0.326E-02 -.188E-02 0.102E-02
   0.129E+02 -.141E+02 0.190E+02   -.130E+02 0.142E+02 -.190E+02   0.102E+00 -.319E-01 0.951E-03   0.145E-03 -.249E-03 0.206E-02
   0.595E+00 -.762E+01 0.190E+02   -.623E+00 0.763E+01 -.190E+02   0.209E-01 0.210E-02 -.302E-01   0.165E-02 -.347E-03 0.168E-02
   -.631E+01 0.433E+01 0.190E+02   0.629E+01 -.435E+01 -.190E+02   0.123E-01 0.171E-01 -.302E-01   0.528E-03 0.161E-02 0.168E-02
   -.226E+02 0.130E+02 0.318E+02   0.226E+02 -.131E+02 -.317E+02   -.552E-01 0.319E-01 -.126E+00   -.293E-02 0.169E-02 0.199E-02
   -.351E+02 -.203E+02 0.337E+02   0.359E+02 0.207E+02 -.350E+02   -.767E+00 -.443E+00 0.129E+01   -.326E-02 -.188E-02 0.102E-02
   -.112E-03 -.261E+02 0.318E+02   0.508E-04 0.261E+02 -.317E+02   0.390E-07 -.637E-01 -.126E+00   0.437E-07 -.339E-02 0.199E-02
   -.596E+00 -.762E+01 0.190E+02   0.624E+00 0.763E+01 -.190E+02   -.209E-01 0.210E-02 -.302E-01   -.165E-02 -.347E-03 0.168E-02
   -.101E-03 0.703E-04 0.184E+02   0.122E-03 -.567E-04 -.184E+02   -.347E-17 0.173E-17 -.588E-02   0.106E-07 0.131E-05 0.199E-02
   -.690E+01 0.330E+01 0.190E+02   0.692E+01 -.327E+01 -.190E+02   -.865E-02 -.192E-01 -.302E-01   -.113E-02 -.126E-02 0.168E-02
   -.187E+02 -.407E+01 0.190E+02   0.187E+02 0.414E+01 -.190E+02   -.785E-01 -.720E-01 0.951E-03   -.284E-03 -.666E-05 0.207E-02
   -.129E+02 -.141E+02 0.190E+02   0.130E+02 0.142E+02 -.190E+02   -.102E+00 -.319E-01 0.951E-03   -.145E-03 -.249E-03 0.206E-02
   0.453E+01 0.704E+01 0.184E+02   -.455E+01 -.706E+01 -.184E+02   0.892E-02 0.247E-01 0.205E-01   0.108E-02 0.184E-03 0.166E-02
   0.131E+02 0.754E+01 0.232E+02   -.131E+02 -.755E+01 -.233E+02   0.185E-01 0.107E-01 0.324E-01   -.691E-03 -.394E-03 0.177E-02
   0.836E+01 0.407E+00 0.184E+02   -.839E+01 -.407E+00 -.184E+02   0.259E-01 -.464E-02 0.205E-01   0.699E-03 0.850E-03 0.167E-02
   0.316E-04 -.178E+01 0.124E+02   -.103E-03 0.180E+01 -.124E+02   0.126E-07 -.207E-01 -.413E-01   -.531E-07 0.145E-02 0.166E-02
   -.154E+01 0.891E+00 0.124E+02   0.156E+01 -.898E+00 -.124E+02   -.179E-01 0.103E-01 -.413E-01   0.126E-02 -.727E-03 0.165E-02
   -.109E-04 0.139E+02 0.136E+02   -.139E-03 -.140E+02 -.135E+02   -.238E-07 0.390E-01 -.710E-01   0.152E-07 0.273E-03 0.160E-02
   0.171E+02 0.263E+02 0.296E+02   -.175E+02 -.266E+02 -.297E+02   0.358E+00 0.248E+00 0.950E-01   -.549E-04 0.285E-02 0.229E-02
   0.314E+02 0.169E+01 0.296E+02   -.318E+02 -.188E+01 -.297E+02   0.393E+00 0.186E+00 0.950E-01   0.244E-02 -.147E-02 0.230E-02
   0.121E+02 -.697E+01 0.136E+02   -.121E+02 0.699E+01 -.135E+02   0.337E-01 -.195E-01 -.710E-01   0.234E-03 -.137E-03 0.160E-02
   0.154E+01 0.891E+00 0.124E+02   -.156E+01 -.898E+00 -.124E+02   0.179E-01 0.103E-01 -.413E-01   -.126E-02 -.727E-03 0.165E-02
   -.453E+01 0.704E+01 0.184E+02   0.455E+01 -.706E+01 -.184E+02   -.892E-02 0.247E-01 0.205E-01   -.108E-02 0.184E-03 0.166E-02
   -.171E+02 0.263E+02 0.296E+02   0.175E+02 -.266E+02 -.297E+02   -.358E+00 0.248E+00 0.950E-01   0.548E-04 0.285E-02 0.229E-02
   0.551E-04 -.596E-04 0.741E+02   -.840E-04 0.488E-04 -.776E+02   -.165E-19 0.873E-18 0.344E+01   -.197E-07 0.133E-05 -.250E-02
   0.142E+02 -.280E+02 0.296E+02   -.143E+02 0.284E+02 -.297E+02   0.354E-01 -.434E+00 0.950E-01   0.249E-02 -.138E-02 0.229E-02
   0.383E+01 -.745E+01 0.184E+02   -.384E+01 0.747E+01 -.184E+02   0.170E-01 -.201E-01 0.205E-01   -.386E-03 -.103E-02 0.166E-02
   -.207E+01 -.119E+01 0.186E+02   0.206E+01 0.119E+01 -.186E+02   0.105E-01 0.604E-02 0.230E-01   0.580E-03 0.338E-03 0.182E-02
   -.131E+02 0.754E+01 0.232E+02   0.131E+02 -.755E+01 -.233E+02   -.185E-01 0.107E-01 0.324E-01   0.691E-03 -.394E-03 0.177E-02
   -.314E+02 0.169E+01 0.296E+02   0.318E+02 -.188E+01 -.297E+02   -.393E+00 0.186E+00 0.950E-01   -.244E-02 -.147E-02 0.230E-02
   -.142E+02 -.280E+02 0.296E+02   0.143E+02 0.284E+02 -.297E+02   -.354E-01 -.434E+00 0.950E-01   -.249E-02 -.138E-02 0.229E-02
   -.186E-05 -.151E+02 0.232E+02   -.173E-03 0.151E+02 -.233E+02   0.131E-07 -.214E-01 0.324E-01   -.643E-07 0.797E-03 0.177E-02
   0.207E+01 -.119E+01 0.186E+02   -.206E+01 0.119E+01 -.186E+02   -.105E-01 0.604E-02 0.230E-01   -.580E-03 0.338E-03 0.182E-02
   0.286E-04 0.239E+01 0.186E+02   -.142E-03 -.238E+01 -.186E+02   0.739E-08 -.121E-01 0.230E-01   0.123E-07 -.665E-03 0.183E-02
   -.836E+01 0.407E+00 0.184E+02   0.839E+01 -.407E+00 -.184E+02   -.259E-01 -.464E-02 0.205E-01   -.699E-03 0.850E-03 0.167E-02
   -.121E+02 -.697E+01 0.136E+02   0.121E+02 0.699E+01 -.135E+02   -.337E-01 -.195E-01 -.710E-01   -.234E-03 -.137E-03 0.160E-02
   -.383E+01 -.745E+01 0.184E+02   0.384E+01 0.747E+01 -.184E+02   -.170E-01 -.201E-01 0.205E-01   0.386E-03 -.103E-02 0.166E-02
 -----------------------------------------------------------------------------------------------
   -.190E-02 0.878E-03 -.116E+02   0.666E-14 0.167E-12 -.554E-12   0.257E-15 0.971E-16 0.115E+02   -.619E-08 0.726E-07 0.800E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.47073      5.70591     12.22326         0.000000      0.000000     -0.001344
     -6.17630     10.69828      9.94246         0.004661     -0.002691      0.000297
     11.11851      2.13860      9.93276         0.000526     -0.005928     -0.000143
      9.88207      4.28017      9.93276        -0.004871      0.003420     -0.000143
     -3.70611      6.41978      9.94246         0.000000      0.005382      0.000297
     -4.94058      8.55939      9.95600         0.000933      0.000539     -0.000702
     -3.70611     10.69755      9.95600         0.000000     -0.001078     -0.000702
      1.23405      2.13515      9.97791         0.001682      0.003477      0.000184
     -0.00312      4.27764      9.98879        -0.005803     -0.003351     -0.000032
     -1.23998      6.42030      9.97791         0.003852     -0.000282      0.000184
     -2.47164      8.55939      9.95600        -0.000933      0.000539     -0.000702
     -1.23592     10.69828      9.94246        -0.004661     -0.002691      0.000297
      3.70741      2.13515      9.97791        -0.001682      0.003477      0.000184
      2.47073      4.25438     10.12128         0.000000     -0.002780      0.001749
      1.21366      6.43168     10.12128        -0.002408      0.001390      0.001749
     -0.00330      8.56229      9.97791         0.002171     -0.003195      0.000184
      7.41113      0.00038      9.93276        -0.005397      0.002508     -0.000143
      6.17663      2.13860      9.93276        -0.000526     -0.005928     -0.000143
      4.94458      4.27764      9.98879         0.005803     -0.003351     -0.000032
      3.72780      6.43168     10.12128         0.002408      0.001390      0.001749
      2.47073      8.56247      9.98879         0.000000      0.006701     -0.000032
      9.88401      0.00038      9.93276         0.005397      0.002508     -0.000143
      8.64757      2.13972      9.91685         0.000000      0.000000      0.001733
      7.41307      4.28017      9.93276         0.004871      0.003420     -0.000143
      6.18144      6.42030      9.97791        -0.003852     -0.000282      0.000184
      4.94476      8.56229      9.97791        -0.002171     -0.003195      0.000184
     -0.00144      1.42440      9.94499        -0.003325      0.002563     -0.000772
     -1.23483      3.56651      9.94201         0.007963      0.004597     -0.000193
     -2.47326      5.70571      9.94499         0.000557     -0.004161     -0.000772
     -3.70611      7.84613      9.95166         0.000000     -0.006140      0.000171
     -4.94104      9.98510      9.95166        -0.005318      0.003070      0.000171
      2.47073      1.42353      9.97496         0.000000     -0.000981     -0.001862
      1.22989      3.55651     10.02542         0.000206     -0.004452      0.001741
     -0.01113      5.70601     10.02542        -0.003752      0.002404      0.001741
     -1.23793      7.84711      9.97496        -0.000850      0.000491     -0.001862
     -2.47117      9.98510      9.95166         0.005318      0.003070      0.000171
      4.94291      1.42440      9.94499         0.003325      0.002563     -0.000772
      3.71158      3.55651     10.02542        -0.000206     -0.004452      0.001741
      2.47073      5.70591     10.19567         0.000000      0.000000     -0.007942
      1.22971      7.85522     10.02542        -0.003958      0.002048      0.001741
     -0.00109      9.98764      9.94499         0.003882      0.001598     -0.000772
      7.41206      1.42640      9.92146         0.000886      0.000512      0.001069
      6.17630      3.56651      9.94201        -0.007963      0.004597     -0.000193
      4.95260      5.70601     10.02542         0.003752      0.002404      0.001741
      3.71175      7.85522     10.02542         0.003958      0.002048      0.001741
      2.47073      9.98473      9.94201         0.000000     -0.009195     -0.000193
      9.88308      1.42640      9.92146        -0.000886      0.000512      0.001069
      8.64757      3.56636      9.92146         0.000000     -0.001024      0.001069
      7.41472      5.70571      9.94499        -0.000557     -0.004161     -0.000772
      6.17939      7.84711      9.97496         0.000850      0.000491     -0.001862
      4.94255      9.98764      9.94499        -0.003882      0.001598     -0.000772
 -----------------------------------------------------------------------------------
    total drift:                               -0.001903      0.000878      0.004167


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  VPU time 2963.61: CPU time 1537.83
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.390   0.102   8.235   8.726
  2        0.864   1.782   0.000   2.646
  3        0.863   1.781   0.000   2.644
  4        0.863   1.781   0.000   2.645
  5        0.864   1.782   0.000   2.646
  6        0.864   1.781   0.000   2.645
  7        0.864   1.782   0.000   2.646
  8        0.864   1.783   0.000   2.646
  9        0.863   1.781   0.000   2.644
 10        0.864   1.783   0.000   2.647
 11        0.864   1.782   0.000   2.646
 12        0.864   1.782   0.000   2.646
 13        0.864   1.783   0.000   2.647
 14        0.862   1.756   0.000   2.618
 15        0.862   1.759   0.000   2.621
 16        0.864   1.784   0.000   2.647
 17        0.863   1.781   0.000   2.644
 18        0.863   1.780   0.000   2.644
 19        0.863   1.777   0.000   2.639
 20        0.862   1.747   0.000   2.609
 21        0.863   1.778   0.000   2.640
 22        0.863   1.779   0.000   2.642
 23        0.863   1.779   0.000   2.643
 24        0.863   1.779   0.000   2.642
 25        0.864   1.783   0.000   2.647
 26        0.864   1.783   0.000   2.646
 27        0.864   1.785   0.000   2.648
 28        0.863   1.782   0.000   2.645
 29        0.864   1.785   0.000   2.648
 30        0.863   1.784   0.000   2.647
 31        0.863   1.785   0.000   2.648
 32        0.863   1.784   0.000   2.647
 33        0.862   1.787   0.000   2.649
 34        0.862   1.787   0.000   2.649
 35        0.863   1.785   0.000   2.647
 36        0.863   1.782   0.000   2.645
 37        0.864   1.783   0.000   2.647
 38        0.862   1.784   0.000   2.646
 39        0.853   1.774   0.000   2.627
 40        0.862   1.785   0.000   2.647
 41        0.864   1.783   0.000   2.647
 42        0.863   1.781   0.000   2.644
 43        0.863   1.781   0.000   2.644
 44        0.862   1.782   0.000   2.645
 45        0.862   1.783   0.000   2.645
 46        0.863   1.781   0.000   2.644
 47        0.863   1.782   0.000   2.645
 48        0.863   1.782   0.000   2.645
 49        0.864   1.783   0.000   2.647
 50        0.863   1.782   0.000   2.644
 51        0.864   1.784   0.000   2.647
------------------------------------------------
tot       43.536  89.126   8.235 140.897
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
  7        0.000   0.000   0.000   0.000
  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   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   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   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    15390.050
                            User time (sec):    14934.220
                          System time (sec):      455.830
                         Elapsed time (sec):     7993.829
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:    261287972
                          Major page faults:          392
                 Voluntary context switches:        58917
