 vasp.5.3.3 18Dez12 (build Jul 21 2015 03:44:18) complex                        
  
 executed on             LinuxIFC date 2015.08.08  12:09:07
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   2 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
 POTCAR:    PAW_PBE Mn 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
   VRHFIN =Ca: 3s3p4s                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1006.0909 eV,   73.9456 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ca_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   40.078; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  266.622; ENMIN  =  199.967 eV                                      
   RCLOC  =    1.808    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  420.852                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    1.987    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    7 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -3949.1705   2.0000                                         
     2  0  0.50      -414.3434   2.0000                                         
     2  1  1.50      -334.7047   6.0000                                         
     3  0  0.50       -47.0896   2.0000                                         
     4  0  0.50        -3.7663   2.0000                                         
     3  1  1.50       -28.0061   6.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -47.0896403     23  2.300                                             
     0     -3.7663320     23  2.300                                             
     1    -28.0060855     23  2.300                                             
     1      6.8029130     23  2.300                                             
     2     -4.0817478     23  2.300                                             
     2      0.4464412     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  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
    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 Mn 06Sep2000                  
   VRHFIN =Mn: d6 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   416.7541 eV,   30.6306 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   54.938; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   RCLOC  =    1.725    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  500.711                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.911    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8288   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.3744664     23  2.300                                             
     2     -4.7350490     23  2.300                                             
     0     -4.1331408     23  2.300                                             
     0      7.6656614     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     20.4087390     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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 O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Ca_sv 06Sep2000               :
 energy of atom  1       EATOM=-1006.0909
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE Mn 06Sep2000                  :
 energy of atom  2       EATOM= -416.7541
 kinetic energy error for atom=    0.0024 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)
 
 
 POSCAR:  Ca Mn O                                
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.041  0.750  0.492-  11 2.31  15 2.33  18 2.33   9 2.39  13 2.52  20 2.52  19 2.57  14 2.57
                             8 3.04   6 3.04   7 3.17   5 3.17
   2  0.459  0.250  0.992-  12 2.31  16 2.33  17 2.33  10 2.39  14 2.52  19 2.52  20 2.57  13 2.57
                             7 3.04   5 3.04   8 3.17   6 3.17
   3  0.541  0.750  0.008-   9 2.31  20 2.33  13 2.33  11 2.39  18 2.52  15 2.52  16 2.57  17 2.57
                             7 3.04   5 3.04   8 3.17   6 3.17
   4  0.959  0.250  0.508-  10 2.31  19 2.33  14 2.33  12 2.39  17 2.52  16 2.52  15 2.57  18 2.57
                             6 3.04   8 3.04   7 3.17   5 3.17
   5  0.000  1.000  0.000-  11 1.88  10 1.88  20 1.89  16 1.89  15 1.89  19 1.89   3 3.04   2 3.04
                             4 3.17   1 3.17
   6  0.500  1.000  0.500-   9 1.88  12 1.88  15 1.89  19 1.89  20 1.89  16 1.89   4 3.04   1 3.04
                             3 3.17   2 3.17
   7  1.000  0.500  0.000-  11 1.88  10 1.88  13 1.89  17 1.89  18 1.89  14 1.89   3 3.04   2 3.04
                             1 3.17   4 3.17
   8  0.500  0.500  0.500-   9 1.88  12 1.88  18 1.89  14 1.89  13 1.89  17 1.89   1 3.04   4 3.04
                             2 3.17   3 3.17
   9  0.489  0.750  0.568-   6 1.88   8 1.88   3 2.31   1 2.39
  10  0.011  0.250  0.068-   5 1.88   7 1.88   4 2.31   2 2.39
  11  0.989  0.750  0.932-   5 1.88   7 1.88   1 2.31   3 2.39
  12  0.511  0.250  0.432-   8 1.88   6 1.88   2 2.31   4 2.39
  13  0.288  0.536  0.211-   7 1.89   8 1.89   3 2.33   1 2.52   2 2.57
  14  0.212  0.464  0.711-   8 1.89   7 1.89   4 2.33   2 2.52   1 2.57
  15  0.788  0.964  0.289-   6 1.89   5 1.89   1 2.33   3 2.52   4 2.57
  16  0.712  0.036  0.789-   5 1.89   6 1.89   2 2.33   4 2.52   3 2.57
  17  0.712  0.464  0.789-   7 1.89   8 1.89   2 2.33   4 2.52   3 2.57
  18  0.788  0.536  0.289-   8 1.89   7 1.89   1 2.33   3 2.52   4 2.57
  19  0.212  0.036  0.711-   6 1.89   5 1.89   4 2.33   2 2.52   1 2.57
  20  0.288  0.964  0.211-   5 1.89   6 1.89   3 2.33   1 2.52   2 2.57
 

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     32 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.250000  0.125000      1.000000
  0.375000  0.250000  0.125000      1.000000
 -0.375000  0.250000  0.125000      1.000000
 -0.125000  0.250000  0.125000      1.000000
  0.125000 -0.250000  0.125000      1.000000
  0.375000 -0.250000  0.125000      1.000000
 -0.375000 -0.250000  0.125000      1.000000
 -0.125000 -0.250000  0.125000      1.000000
  0.125000  0.250000  0.375000      1.000000
  0.375000  0.250000  0.375000      1.000000
 -0.375000  0.250000  0.375000      1.000000
 -0.125000  0.250000  0.375000      1.000000
  0.125000 -0.250000  0.375000      1.000000
  0.375000 -0.250000  0.375000      1.000000
 -0.375000 -0.250000  0.375000      1.000000
 -0.125000 -0.250000  0.375000      1.000000
  0.125000  0.250000 -0.375000      1.000000
  0.375000  0.250000 -0.375000      1.000000
 -0.375000  0.250000 -0.375000      1.000000
 -0.125000  0.250000 -0.375000      1.000000
  0.125000 -0.250000 -0.375000      1.000000
  0.375000 -0.250000 -0.375000      1.000000
 -0.375000 -0.250000 -0.375000      1.000000
 -0.125000 -0.250000 -0.375000      1.000000
  0.125000  0.250000 -0.125000      1.000000
  0.375000  0.250000 -0.125000      1.000000
 -0.375000  0.250000 -0.125000      1.000000
 -0.125000  0.250000 -0.125000      1.000000
  0.125000 -0.250000 -0.125000      1.000000
  0.375000 -0.250000 -0.125000      1.000000
 -0.375000 -0.250000 -0.125000      1.000000
 -0.125000 -0.250000 -0.125000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.023747  0.033799  0.023936      1.000000
  0.071240  0.033799  0.023936      1.000000
 -0.071240  0.033799  0.023936      1.000000
 -0.023747  0.033799  0.023936      1.000000
  0.023747 -0.033799  0.023936      1.000000
  0.071240 -0.033799  0.023936      1.000000
 -0.071240 -0.033799  0.023936      1.000000
 -0.023747 -0.033799  0.023936      1.000000
  0.023747  0.033799  0.071809      1.000000
  0.071240  0.033799  0.071809      1.000000
 -0.071240  0.033799  0.071809      1.000000
 -0.023747  0.033799  0.071809      1.000000
  0.023747 -0.033799  0.071809      1.000000
  0.071240 -0.033799  0.071809      1.000000
 -0.071240 -0.033799  0.071809      1.000000
 -0.023747 -0.033799  0.071809      1.000000
  0.023747  0.033799 -0.071809      1.000000
  0.071240  0.033799 -0.071809      1.000000
 -0.071240  0.033799 -0.071809      1.000000
 -0.023747  0.033799 -0.071809      1.000000
  0.023747 -0.033799 -0.071809      1.000000
  0.071240 -0.033799 -0.071809      1.000000
 -0.071240 -0.033799 -0.071809      1.000000
 -0.023747 -0.033799 -0.071809      1.000000
  0.023747  0.033799 -0.023936      1.000000
  0.071240  0.033799 -0.023936      1.000000
 -0.071240  0.033799 -0.023936      1.000000
 -0.023747  0.033799 -0.023936      1.000000
  0.023747 -0.033799 -0.023936      1.000000
  0.071240 -0.033799 -0.023936      1.000000
 -0.071240 -0.033799 -0.023936      1.000000
 -0.023747 -0.033799 -0.023936      1.000000
 
 TETIRR: Found    192 inequivalent tetrahedra from      192


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




 Dimension of arrays:
   k-points           NKPTS =     32   k-points in BZ     NKDIM =     32   number of bands    NBANDS=    170
   number of dos      NEDOS =    301   number of ions     NIONS =     20
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  86400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 162375
   dimension x,y,z NGX =    40 NGY =   54 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=  108 NGZF=   80
   support grid    NGXF=   160 NGYF=  216 NGZF=  160
   ions per type =               4   4  12
 NGX,Y,Z   is equivalent  to a cutoff of  12.63, 12.14, 12.73 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.27, 24.27, 25.47 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    38 NGY =   54 NGZ =   38
 SYSTEM =  unknown system                          
 POSCAR =   Ca Mn O                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      T non collinear calculations
   LSORBIT =      T    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.   9.60 13.49  9.52*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  6; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-08   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.5E-05   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.633E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  40.08 54.94 16.00
  Ionic Valenz
   ZVAL   =  10.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =   2.00  1.87  1.78
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     140.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =    -5;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      T    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.80;   BMIX     =  0.90
     AMIX_MAG =   0.40;   BMIX_MAG =  0.90
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.15E-11  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.17        68.61
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.445617  2.731820 28.433574  2.089809
  Thomas-Fermi vector in A             =   2.563779
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

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



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


 Static calculation
 charge density and potential will be updated during run
 non collinear spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.8000 and BMIX =      0.9000
 Hartree-type preconditioning will be used
 using additional bands          100
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      500.00
  volume of cell :      203.33
      direct lattice vectors                 reciprocal lattice vectors
     5.263866810  0.000000000  0.000000000     0.189974412  0.000000000  0.000000000
     0.000000000  7.396661915  0.000000000     0.000000000  0.135196121  0.000000000
     0.000000000  0.000000000  5.222182585     0.000000000  0.000000000  0.191490815

  length of vectors
     5.263866810  7.396661915  5.222182585     0.189974412  0.135196121  0.191490815


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.02374680  0.03379903  0.02393635       0.031
   0.07124040  0.03379903  0.02393635       0.031
  -0.07124040  0.03379903  0.02393635       0.031
  -0.02374680  0.03379903  0.02393635       0.031
   0.02374680 -0.03379903  0.02393635       0.031
   0.07124040 -0.03379903  0.02393635       0.031
  -0.07124040 -0.03379903  0.02393635       0.031
  -0.02374680 -0.03379903  0.02393635       0.031
   0.02374680  0.03379903  0.07180906       0.031
   0.07124040  0.03379903  0.07180906       0.031
  -0.07124040  0.03379903  0.07180906       0.031
  -0.02374680  0.03379903  0.07180906       0.031
   0.02374680 -0.03379903  0.07180906       0.031
   0.07124040 -0.03379903  0.07180906       0.031
  -0.07124040 -0.03379903  0.07180906       0.031
  -0.02374680 -0.03379903  0.07180906       0.031
   0.02374680  0.03379903 -0.07180906       0.031
   0.07124040  0.03379903 -0.07180906       0.031
  -0.07124040  0.03379903 -0.07180906       0.031
  -0.02374680  0.03379903 -0.07180906       0.031
   0.02374680 -0.03379903 -0.07180906       0.031
   0.07124040 -0.03379903 -0.07180906       0.031
  -0.07124040 -0.03379903 -0.07180906       0.031
  -0.02374680 -0.03379903 -0.07180906       0.031
   0.02374680  0.03379903 -0.02393635       0.031
   0.07124040  0.03379903 -0.02393635       0.031
  -0.07124040  0.03379903 -0.02393635       0.031
  -0.02374680  0.03379903 -0.02393635       0.031
   0.02374680 -0.03379903 -0.02393635       0.031
   0.07124040 -0.03379903 -0.02393635       0.031
  -0.07124040 -0.03379903 -0.02393635       0.031
  -0.02374680 -0.03379903 -0.02393635       0.031
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.12500000  0.25000000  0.12500000       0.031
   0.37500000  0.25000000  0.12500000       0.031
  -0.37500000  0.25000000  0.12500000       0.031
  -0.12500000  0.25000000  0.12500000       0.031
   0.12500000 -0.25000000  0.12500000       0.031
   0.37500000 -0.25000000  0.12500000       0.031
  -0.37500000 -0.25000000  0.12500000       0.031
  -0.12500000 -0.25000000  0.12500000       0.031
   0.12500000  0.25000000  0.37500000       0.031
   0.37500000  0.25000000  0.37500000       0.031
  -0.37500000  0.25000000  0.37500000       0.031
  -0.12500000  0.25000000  0.37500000       0.031
   0.12500000 -0.25000000  0.37500000       0.031
   0.37500000 -0.25000000  0.37500000       0.031
  -0.37500000 -0.25000000  0.37500000       0.031
  -0.12500000 -0.25000000  0.37500000       0.031
   0.12500000  0.25000000 -0.37500000       0.031
   0.37500000  0.25000000 -0.37500000       0.031
  -0.37500000  0.25000000 -0.37500000       0.031
  -0.12500000  0.25000000 -0.37500000       0.031
   0.12500000 -0.25000000 -0.37500000       0.031
   0.37500000 -0.25000000 -0.37500000       0.031
  -0.37500000 -0.25000000 -0.37500000       0.031
  -0.12500000 -0.25000000 -0.37500000       0.031
   0.12500000  0.25000000 -0.12500000       0.031
   0.37500000  0.25000000 -0.12500000       0.031
  -0.37500000  0.25000000 -0.12500000       0.031
  -0.12500000  0.25000000 -0.12500000       0.031
   0.12500000 -0.25000000 -0.12500000       0.031
   0.37500000 -0.25000000 -0.12500000       0.031
  -0.37500000 -0.25000000 -0.12500000       0.031
  -0.12500000 -0.25000000 -0.12500000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.04095122  0.74999996  0.49198441
   0.45904875  0.25000003  0.99198427
   0.54095123  0.74999999  0.00801559
   0.95904874  0.25000000  0.50801572
   0.00000002  0.99999998  0.00000006
   0.50000000  0.99999997  0.49999996
   0.99999999  0.50000002  0.00000005
   0.49999999  0.50000002  0.49999995
   0.48906392  0.75000000  0.56781191
   0.01093621  0.24999999  0.06781204
   0.98906398  0.75000001  0.93218808
   0.51093622  0.25000000  0.43218795
   0.28779948  0.53569184  0.21125850
   0.21220043  0.46430825  0.71125841
   0.78779965  0.96430815  0.28874165
   0.71220032  0.03569174  0.78874173
   0.71220043  0.46430830  0.78874156
   0.78779946  0.53569182  0.28874149
   0.21220032  0.03569173  0.71125830
   0.28779964  0.96430819  0.21125836
 
 position of ions in cartesian coordinates  (Angst):
   0.21556177  5.54749613  2.56923240
   2.41637148  1.84916572  5.18032297
   2.84749520  5.54749639  0.04185889
   5.04830485  1.84916547  2.65295087
   0.00000010  7.39666179  0.00000031
   2.63193342  7.39666170  2.61109106
   5.26386675  3.69833110  0.00000024
   2.63193337  3.69833112  2.61109103
   2.57436734  5.54749641  2.96521749
   0.05756677  1.84916543  0.35412684
   5.20630106  5.54749653  4.86805638
   2.68950019  1.84916548  2.25696440
   1.51493812  3.96233145  1.10323047
   1.11699480  3.43433113  3.71432129
   4.14687243  7.13266135  1.50786164
   3.74892764  0.26399973  4.11895332
   3.74892818  3.43433151  4.11895246
   4.14687143  3.96233128  1.50786078
   1.11699423  0.26399966  3.71432073
   1.51493897  7.13266169  1.10322971
 
 Euler angles ALPHA=     0.0000000  BETA=     0.0000000

 transformation matrix from SAXIS to cartesian coordinates
 ---------------------------------------------------------
     1.0000000 m_x     0.0000000 m_y     0.0000000 m_z
     0.0000000 m_x     1.0000000 m_y     0.0000000 m_z
     0.0000000 m_x     0.0000000 m_y     1.0000000 m_z

 transformation matrix from cartesian coordinates to SAXIS
 ---------------------------------------------------------
     1.0000000 m_x     0.0000000 m_y     0.0000000 m_z
     0.0000000 m_x     1.0000000 m_y     0.0000000 m_z
     0.0000000 m_x     0.0000000 m_y     1.0000000 m_z




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


 k-point  1 :   0.1250 0.2500 0.1250  plane waves:   10362
 k-point  2 :   0.3750 0.2500 0.1250  plane waves:   10308
 k-point  3 :  -0.3750 0.2500 0.1250  plane waves:   10308
 k-point  4 :  -0.1250 0.2500 0.1250  plane waves:   10362
 k-point  5 :   0.1250-0.2500 0.1250  plane waves:   10362
 k-point  6 :   0.3750-0.2500 0.1250  plane waves:   10308
 k-point  7 :  -0.3750-0.2500 0.1250  plane waves:   10308
 k-point  8 :  -0.1250-0.2500 0.1250  plane waves:   10362
 k-point  9 :   0.1250 0.2500 0.3750  plane waves:   10300
 k-point 10 :   0.3750 0.2500 0.3750  plane waves:   10324
 k-point 11 :  -0.3750 0.2500 0.3750  plane waves:   10324
 k-point 12 :  -0.1250 0.2500 0.3750  plane waves:   10300
 k-point 13 :   0.1250-0.2500 0.3750  plane waves:   10300
 k-point 14 :   0.3750-0.2500 0.3750  plane waves:   10324
 k-point 15 :  -0.3750-0.2500 0.3750  plane waves:   10324
 k-point 16 :  -0.1250-0.2500 0.3750  plane waves:   10300
 k-point 17 :   0.1250 0.2500-0.3750  plane waves:   10300
 k-point 18 :   0.3750 0.2500-0.3750  plane waves:   10324
 k-point 19 :  -0.3750 0.2500-0.3750  plane waves:   10324
 k-point 20 :  -0.1250 0.2500-0.3750  plane waves:   10300
 k-point 21 :   0.1250-0.2500-0.3750  plane waves:   10300
 k-point 22 :   0.3750-0.2500-0.3750  plane waves:   10324
 k-point 23 :  -0.3750-0.2500-0.3750  plane waves:   10324
 k-point 24 :  -0.1250-0.2500-0.3750  plane waves:   10300
 k-point 25 :   0.1250 0.2500-0.1250  plane waves:   10362
 k-point 26 :   0.3750 0.2500-0.1250  plane waves:   10308
 k-point 27 :  -0.3750 0.2500-0.1250  plane waves:   10308
 k-point 28 :  -0.1250 0.2500-0.1250  plane waves:   10362
 k-point 29 :   0.1250-0.2500-0.1250  plane waves:   10362
 k-point 30 :   0.3750-0.2500-0.1250  plane waves:   10308
 k-point 31 :  -0.3750-0.2500-0.1250  plane waves:   10308
 k-point 32 :  -0.1250-0.2500-0.1250  plane waves:   10362

 maximum and minimum number of plane-waves per node :      5210     5116

 maximum number of plane-waves:     10362
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   13   IZMAX=    9
   IXMIN=   -9   IYMIN=  -13   IZMIN=   -9

 NGX is ok and might be reduce to  38
 NGY is ok and might be reduce to  54
 NGZ is ok and might be reduce to  38

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


 total amount of memory used by VASP on root node   406240. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      36859. kBytes
   fftplans  :      51722. kBytes
   grid      :      49766. kBytes
   one-center:        622. kBytes
   wavefun   :     237271. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 27   NGZ = 19
  (NGX  = 80   NGY  =108   NGZ  = 80)
  gives a total of   9747 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     140.0000000 magnetization       1.0734345     -0.7201271      0.6965874
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        39287 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.301
 Maximum number of real-space cells 3x 2x 3
 Maximum number of reciprocal cells 3x 3x 2

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


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


    POTLOK:  cpu time    0.70: real time    0.70
    SETDIJ:  cpu time    0.98: real time    0.99
     EDDAV:  cpu time   76.57: real time   76.63
 BZINTS: Fermi energy: 28.014339;140.000000 electrons
         Band energy:1385.801196;  BLOECHL correction: -0.050255
       DOS:  cpu time    0.05: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   78.32: real time   78.38

 eigenvalue-minimisations  : 10936
 total energy-change (2. order) : 0.2168296E+04  (-0.6134508E+04)
 number of electron     140.0000000 magnetization       1.0734345     -0.7201271      0.6965874
 augmentation part      140.0000000 magnetization       1.0734345     -0.7201271      0.6965874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2038.70837646
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       460.46792923
  PAW double counting   =      8768.35500400    -8689.97295694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      1385.80119601
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      2168.29581906 eV

  energy without entropy =     2168.29581906  energy(sigma->0) =     2168.29581906


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




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


     EDDAV:  cpu time   77.19: real time   77.28
 BZINTS: Fermi energy: 12.268545;140.000000 electrons
         Band energy:-486.461359;  BLOECHL correction: -0.026780
       DOS:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   77.24: real time   77.36

 eigenvalue-minimisations  : 11052
 total energy-change (2. order) :-0.1872263E+04  (-0.1790211E+04)
 number of electron     140.0000000 magnetization       1.0734345     -0.7201271      0.6965874
 augmentation part      140.0000000 magnetization       1.0734345     -0.7201271      0.6965874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2038.70837646
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       460.46792923
  PAW double counting   =      8768.35500400    -8689.97295694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -486.46135944
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =       296.03326361 eV

  energy without entropy =      296.03326361  energy(sigma->0) =      296.03326361


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




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


     EDDAV:  cpu time   94.22: real time   94.92
 BZINTS: Fermi energy:  9.374800;140.000000 electrons
         Band energy:-915.202932;  BLOECHL correction: -0.013460
       DOS:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   94.28: real time   94.98

 eigenvalue-minimisations  : 14544
 total energy-change (2. order) :-0.4287416E+03  (-0.4043990E+03)
 number of electron     140.0000000 magnetization       1.0734345     -0.7201271      0.6965874
 augmentation part      140.0000000 magnetization       1.0734345     -0.7201271      0.6965874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2038.70837646
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       460.46792923
  PAW double counting   =      8768.35500400    -8689.97295694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -915.20293233
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -132.70830928 eV

  energy without entropy =     -132.70830928  energy(sigma->0) =     -132.70830928


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




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


     EDDAV:  cpu time  110.33: real time  110.79
 BZINTS: Fermi energy:  8.382445;140.000000 electrons
         Band energy:-970.145139;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time  110.34: real time  110.80

 eigenvalue-minimisations  : 17760
 total energy-change (2. order) :-0.5494221E+02  (-0.5366483E+02)
 number of electron     140.0000000 magnetization       1.0734345     -0.7201271      0.6965874
 augmentation part      140.0000000 magnetization       1.0734345     -0.7201271      0.6965874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2038.70837646
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       460.46792923
  PAW double counting   =      8768.35500400    -8689.97295694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -970.14513925
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -187.65051620 eV

  energy without entropy =     -187.65051620  energy(sigma->0) =     -187.65051620


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




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


     EDDAV:  cpu time  117.80: real time  118.38
 BZINTS: Fermi energy:  8.357184;140.000000 electrons
         Band energy:-973.437370;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.020   5.860   0.261   8.140
  2        2.020   5.860   0.261   8.140
  3        2.020   5.860   0.261   8.141
  4        2.020   5.860   0.261   8.140
  5        0.294   0.464   3.418   4.175
  6        0.294   0.464   3.422   4.180
  7        0.294   0.464   3.406   4.163
  8        0.294   0.464   3.411   4.168
  9        1.604   4.086   0.000   5.690
 10        1.604   4.085   0.000   5.689
 11        1.604   4.085   0.000   5.689
 12        1.604   4.086   0.000   5.690
 13        1.603   4.084   0.000   5.686
 14        1.603   4.084   0.000   5.687
 15        1.603   4.085   0.000   5.688
 16        1.603   4.085   0.000   5.688
 17        1.603   4.084   0.000   5.687
 18        1.603   4.083   0.000   5.686
 19        1.603   4.085   0.000   5.688
 20        1.603   4.085   0.000   5.688
------------------------------------------------
tot       28.490  74.311  14.701 117.502
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.004   0.004
  2       -0.000   0.000   0.003   0.004
  3        0.000   0.000   0.004   0.004
  4       -0.000   0.000   0.004   0.004
  5        0.001   0.002  -0.042  -0.039
  6        0.007   0.012   2.135   2.154
  7        0.000   0.001   0.259   0.260
  8       -0.005  -0.007  -1.403  -1.416
  9       -0.000   0.004   0.000   0.004
 10       -0.000   0.001   0.000   0.001
 11       -0.000   0.001   0.000   0.001
 12       -0.000   0.004   0.000   0.004
 13        0.001  -0.005   0.000  -0.005
 14        0.001  -0.005   0.000  -0.004
 15       -0.001   0.010   0.000   0.009
 16       -0.001   0.010   0.000   0.009
 17        0.001  -0.005   0.000  -0.005
 18        0.001  -0.005   0.000  -0.004
 19       -0.001   0.010   0.000   0.009
 20       -0.001   0.010   0.000   0.009
------------------------------------------------
tot        0.002   0.037   0.964   1.003
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3        0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.002   0.004   0.529   0.534
  6        0.002   0.002   0.458   0.462
  7       -0.000   0.000   0.154   0.154
  8       -0.006  -0.009  -1.509  -1.523
  9        0.001  -0.004   0.000  -0.004
 10       -0.000   0.003   0.000   0.003
 11       -0.000   0.003   0.000   0.003
 12        0.001  -0.005   0.000  -0.004
 13        0.001  -0.006   0.000  -0.005
 14        0.001  -0.006   0.000  -0.005
 15       -0.001   0.004   0.000   0.004
 16       -0.001   0.005   0.000   0.004
 17        0.001  -0.006   0.000  -0.005
 18        0.001  -0.006   0.000  -0.005
 19       -0.001   0.005   0.000   0.004
 20       -0.001   0.005   0.000   0.004
------------------------------------------------
tot       -0.000  -0.010  -0.374  -0.384
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.003   0.003
  2       -0.000   0.000   0.003   0.003
  3       -0.000   0.000   0.003   0.003
  4        0.000   0.000   0.003   0.003
  5        0.007   0.011   2.109   2.128
  6        0.002   0.003   0.118   0.122
  7       -0.007  -0.012  -2.118  -2.138
  8        0.001   0.002   0.624   0.627
  9       -0.000   0.004   0.000   0.003
 10        0.000   0.001   0.000   0.001
 11        0.000   0.001   0.000   0.001
 12       -0.000   0.004   0.000   0.003
 13        0.001  -0.006   0.000  -0.005
 14        0.001  -0.007   0.000  -0.006
 15       -0.001   0.011   0.000   0.009
 16       -0.001   0.010   0.000   0.009
 17        0.001  -0.006   0.000  -0.005
 18        0.001  -0.007   0.000  -0.006
 19       -0.001   0.011   0.000   0.010
 20       -0.001   0.010   0.000   0.009
------------------------------------------------
tot        0.001   0.031   0.744   0.776
 
    CHARGE:  cpu time    7.16: real time    7.18
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time  125.05: real time  125.64

 eigenvalue-minimisations  : 19296
 total energy-change (2. order) :-0.3292231E+01  (-0.3254012E+01)
 number of electron     140.0000002 magnetization       1.0798386     -0.6645346      0.7267697
 augmentation part       28.7509408 magnetization       0.6115320     -0.4872095      0.3643480

 Broyden mixing:
  rms(total) = 0.62602E+01    rms(broyden)= 0.62594E+01
  rms(prec ) = 0.83079E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2038.70837646
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       460.46792923
  PAW double counting   =      8768.35500400    -8689.97295694
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -973.43737047
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -190.94274742 eV

  energy without entropy =     -190.94274742  energy(sigma->0) =     -190.94274742


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




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


    POTLOK:  cpu time    0.69: real time    0.70
    SETDIJ:  cpu time    0.90: real time    0.90
     EDDAV:  cpu time  112.96: real time  113.42
 BZINTS: Fermi energy:  6.634879;140.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.023470
       DOS:  cpu time    0.06: real time    0.06
    CHARGE:  cpu time    7.13: real time    7.19
    MIXING:  cpu time    0.01: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  121.77: real time  122.29

 eigenvalue-minimisations  : 18296
 total energy-change (2. order) :-0.2657470E+03  (-0.1322890E+03)
 number of electron     140.0000003 magnetization       1.0780225     -0.6679893      0.7239642
 augmentation part       44.8635997 magnetization       0.5705315      0.2814361      0.6046822

 Broyden mixing:
  rms(total) = 0.41025E+02    rms(broyden)= 0.41025E+02
  rms(prec ) = 0.43802E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0186
  0.0186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2235.83324166
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       486.24565176
  PAW double counting   =     10007.69940979    -9939.63266584
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1057.06381400
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -456.68973419 eV

  energy without entropy =     -456.68973419  energy(sigma->0) =     -456.68973419


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




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


    POTLOK:  cpu time    0.69: real time    0.69
    SETDIJ:  cpu time    0.94: real time    0.94
     EDDAV:  cpu time   95.51: real time   95.77
 BZINTS: Fermi energy:  5.754762;140.000000 electrons
         Band energy:***********;  BLOECHL correction: -0.049470
       DOS:  cpu time    0.07: real time    0.07
    CHARGE:  cpu time    7.19: real time    7.21
    MIXING:  cpu time    0.01: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  104.40: real time  104.68

 eigenvalue-minimisations  : 14732
 total energy-change (2. order) : 0.7746072E+01  (-0.4465729E+02)
 number of electron     140.0000003 magnetization       1.0492803     -0.6328817      0.7048861
 augmentation part       43.4116163 magnetization       0.6191961      0.0669044      0.6030288

 Broyden mixing:
  rms(total) = 0.29461E+02    rms(broyden)= 0.29461E+02
  rms(prec ) = 0.33263E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1265
  0.1265  0.1265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2224.14017079
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       484.74282168
  PAW double counting   =     10109.90548495   -10044.31820679
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1057.05182533
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -448.94366233 eV

  energy without entropy =     -448.94366233  energy(sigma->0) =     -448.94366233


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




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


    POTLOK:  cpu time    0.71: real time    0.73
    SETDIJ:  cpu time    0.89: real time    0.89
     EDDAV:  cpu time  100.18: real time  100.52
 BZINTS: Fermi energy:  3.746464;140.000000 electrons
         Band energy:-883.589467;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.02: real time    7.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time  108.83: real time  109.19

 eigenvalue-minimisations  : 15664
 total energy-change (2. order) : 0.2920760E+03  (-0.2979366E+02)
 number of electron     140.0000002 magnetization       1.0968600     -0.8557959      0.6474434
 augmentation part       34.0166960 magnetization       0.6891867      0.3226730      0.8076551

 Broyden mixing:
  rms(total) = 0.75483E+01    rms(broyden)= 0.75474E+01
  rms(prec ) = 0.84809E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2190
  0.3436  0.1567  0.1567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2078.44200898
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       469.33613574
  PAW double counting   =     10113.50971221   -10059.69836869
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -883.58946749
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -156.86769815 eV

  energy without entropy =     -156.86769815  energy(sigma->0) =     -156.86769815


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




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


    POTLOK:  cpu time    0.69: real time    0.69
    SETDIJ:  cpu time    0.92: real time    0.92
     EDDAV:  cpu time  113.87: real time  114.24
 BZINTS: Fermi energy:  4.019770;140.000000 electrons
         Band energy:-908.836638;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.00: real time    7.06
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  122.50: real time  122.93

 eigenvalue-minimisations  : 18440
 total energy-change (2. order) :-0.1283050E+02  (-0.1208261E+02)
 number of electron     140.0000002 magnetization       1.0041777     -0.7042581      0.6200544
 augmentation part       30.2670603 magnetization       1.1457300     -1.4810960      0.4622126

 Broyden mixing:
  rms(total) = 0.60927E+01    rms(broyden)= 0.60922E+01
  rms(prec ) = 0.61682E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2867
  0.6437  0.1490  0.1490  0.2052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2056.46606800
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.24002879
  PAW double counting   =     10193.83134676   -10145.70584188
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -908.83663759
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -169.69819384 eV

  energy without entropy =     -169.69819384  energy(sigma->0) =     -169.69819384


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




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


    POTLOK:  cpu time    0.69: real time    0.69
    SETDIJ:  cpu time    0.88: real time    0.90
     EDDAV:  cpu time  106.75: real time  107.06
 BZINTS: Fermi energy:  4.594125;140.000000 electrons
         Band energy:-888.894632;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.032   5.872   0.277   8.181
  2        2.032   5.872   0.277   8.181
  3        2.032   5.872   0.277   8.181
  4        2.032   5.872   0.277   8.180
  5        0.355   0.572   4.657   5.585
  6        0.355   0.573   4.665   5.593
  7        0.354   0.568   4.649   5.571
  8        0.353   0.567   4.628   5.548
  9        1.581   3.612   0.000   5.194
 10        1.579   3.584   0.000   5.164
 11        1.582   3.623   0.000   5.205
 12        1.581   3.601   0.000   5.182
 13        1.575   3.558   0.000   5.133
 14        1.576   3.570   0.000   5.146
 15        1.575   3.554   0.000   5.129
 16        1.578   3.592   0.000   5.170
 17        1.575   3.559   0.000   5.134
 18        1.574   3.542   0.000   5.115
 19        1.576   3.560   0.000   5.136
 20        1.576   3.560   0.000   5.136
------------------------------------------------
tot       28.474  68.683  19.706 116.863
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.002   0.002
  2        0.000   0.000   0.002   0.002
  3        0.000   0.000   0.002   0.002
  4        0.000   0.000   0.002   0.002
  5        0.008   0.010   1.154   1.173
  6        0.007   0.011   1.947   1.966
  7       -0.007  -0.013  -1.084  -1.105
  8       -0.003  -0.003  -0.785  -0.790
  9       -0.000   0.016   0.000   0.016
 10        0.000   0.005   0.000   0.006
 11        0.000   0.005   0.000   0.005
 12       -0.000   0.017   0.000   0.017
 13       -0.000  -0.020   0.000  -0.020
 14       -0.000  -0.019   0.000  -0.020
 15        0.001   0.045   0.000   0.045
 16        0.001   0.041   0.000   0.042
 17       -0.000  -0.020   0.000  -0.020
 18       -0.000  -0.020   0.000  -0.020
 19        0.001   0.044   0.000   0.044
 20        0.001   0.044   0.000   0.044
------------------------------------------------
tot        0.008   0.146   1.239   1.393
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001  -0.000  -0.002  -0.003
  2       -0.001  -0.000  -0.002  -0.004
  3       -0.001  -0.000  -0.002  -0.004
  4       -0.001  -0.000  -0.002  -0.003
  5        0.005   0.008   0.947   0.960
  6        0.001   0.002   0.186   0.189
  7       -0.007  -0.010  -1.062  -1.079
  8       -0.011  -0.015  -2.115  -2.141
  9       -0.001  -0.016   0.000  -0.016
 10       -0.001   0.002   0.000   0.001
 11       -0.001   0.002   0.000   0.001
 12       -0.001  -0.016   0.000  -0.017
 13       -0.001  -0.039   0.000  -0.040
 14       -0.001  -0.039   0.000  -0.041
 15       -0.000   0.012   0.000   0.012
 16       -0.000   0.013   0.000   0.013
 17       -0.001  -0.039   0.000  -0.040
 18       -0.001  -0.041   0.000  -0.042
 19       -0.000   0.011   0.000   0.011
 20       -0.000   0.013   0.000   0.013
------------------------------------------------
tot       -0.025  -0.153  -2.051  -2.230
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.001   0.001
  2       -0.000   0.000   0.001   0.001
  3       -0.000   0.000   0.001   0.001
  4       -0.000   0.000   0.001   0.001
  5        0.007   0.011   1.816   1.834
  6        0.008   0.011   1.293   1.312
  7       -0.009  -0.013  -1.890  -1.912
  8       -0.006  -0.009  -0.814  -0.829
  9        0.000   0.008   0.000   0.008
 10       -0.000   0.006   0.000   0.005
 11       -0.000   0.005   0.000   0.004
 12       -0.000   0.008   0.000   0.008
 13       -0.001  -0.031   0.000  -0.032
 14       -0.001  -0.030   0.000  -0.031
 15        0.001   0.042   0.000   0.043
 16        0.001   0.040   0.000   0.041
 17       -0.001  -0.032   0.000  -0.032
 18       -0.001  -0.032   0.000  -0.032
 19        0.001   0.042   0.000   0.043
 20        0.000   0.042   0.000   0.042
------------------------------------------------
tot       -0.002   0.071   0.408   0.477
 
    CHARGE:  cpu time    7.10: real time    7.11
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  115.51: real time  115.85

 eigenvalue-minimisations  : 17008
 total energy-change (2. order) : 0.2115879E+02  (-0.3274006E+01)
 number of electron     140.0000002 magnetization       1.0003248     -0.7607971      0.6016188
 augmentation part       30.3538729 magnetization       0.4689095      0.0345399      0.3963450

 Broyden mixing:
  rms(total) = 0.34457E+01    rms(broyden)= 0.34452E+01
  rms(prec ) = 0.35502E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3615
  1.0017  0.3385  0.1509  0.1509  0.1653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2052.74856040
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       465.98304165
  PAW double counting   =     10420.53635525   -10375.72916498
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -888.89463194
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.53940812 eV

  energy without entropy =     -148.53940812  energy(sigma->0) =     -148.53940812


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




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


    POTLOK:  cpu time    0.68: real time    0.69
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  110.73: real time  111.06
 BZINTS: Fermi energy:  4.431064;140.000000 electrons
         Band energy:-884.317315;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.02: real time    7.04
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  119.32: real time  119.66

 eigenvalue-minimisations  : 17824
 total energy-change (2. order) : 0.8603047E-02  (-0.9433460E+00)
 number of electron     140.0000002 magnetization       1.0495408     -0.7236562      0.6696246
 augmentation part       30.8590027 magnetization       0.1534253     -0.8466628     -0.2953475

 Broyden mixing:
  rms(total) = 0.30825E+01    rms(broyden)= 0.30823E+01
  rms(prec ) = 0.31382E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3424
  1.0865  0.3457  0.1523  0.1523  0.1587  0.1587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2054.96560162
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       466.73230323
  PAW double counting   =     10663.84470573   -10622.14370789
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -884.31731534
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.53080507 eV

  energy without entropy =     -148.53080507  energy(sigma->0) =     -148.53080507


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  106.76: real time  107.36
 BZINTS: Fermi energy:  4.242737;140.000000 electrons
         Band energy:-878.967551;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.00: real time    7.02
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  115.33: real time  115.95

 eigenvalue-minimisations  : 17064
 total energy-change (2. order) : 0.8200776E+00  (-0.3975069E+00)
 number of electron     140.0000002 magnetization       1.0478111     -0.7285969      0.6625671
 augmentation part       30.8444451 magnetization       0.7845161     -0.2004937      0.6504168

 Broyden mixing:
  rms(total) = 0.26327E+01    rms(broyden)= 0.26325E+01
  rms(prec ) = 0.26625E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3368
  0.8783  0.4483  0.4483  0.1511  0.1511  0.1780  0.1025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2058.82924320
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.14255976
  PAW double counting   =     10725.44824727   -10684.84991452
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -878.96755113
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -147.71072745 eV

  energy without entropy =     -147.71072745  energy(sigma->0) =     -147.71072745


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




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


    POTLOK:  cpu time    0.69: real time    0.68
    SETDIJ:  cpu time    0.89: real time    0.90
     EDDAV:  cpu time  105.14: real time  105.62
 BZINTS: Fermi energy:  4.538425;140.000000 electrons
         Band energy:-874.566471;  BLOECHL correction: -0.006461
       DOS:  cpu time    0.06: real time    0.06
    CHARGE:  cpu time    7.13: real time    7.14
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  113.93: real time  114.41

 eigenvalue-minimisations  : 16704
 total energy-change (2. order) :-0.4016261E+00  (-0.1656409E+00)
 number of electron     140.0000002 magnetization       1.0529607     -0.7418170      0.6991283
 augmentation part       30.5851884 magnetization       0.5738347     -0.1641690      0.3872673

 Broyden mixing:
  rms(total) = 0.28546E+01    rms(broyden)= 0.28545E+01
  rms(prec ) = 0.29276E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4255
  0.9995  0.9995  0.5747  0.1512  0.1512  0.2605  0.1602  0.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2063.38104837
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.45534285
  PAW double counting   =     10718.11456426   -10678.07234581
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -874.56647087
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.11235354 eV

  energy without entropy =     -148.11235354  energy(sigma->0) =     -148.11235354


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




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


    POTLOK:  cpu time    0.70: real time    0.70
    SETDIJ:  cpu time    0.87: real time    0.87
     EDDAV:  cpu time  110.59: real time  111.04
 BZINTS: Fermi energy:  4.885763;140.000000 electrons
         Band energy:-875.430935;  BLOECHL correction: -0.006575
       DOS:  cpu time    0.06: real time    0.06
    CHARGE:  cpu time    7.04: real time    7.07
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  119.28: real time  119.83

 eigenvalue-minimisations  : 17840
 total energy-change (2. order) :-0.3102220E+01  (-0.6887918E+00)
 number of electron     140.0000002 magnetization       1.0433405     -0.8062789      0.6933251
 augmentation part       30.4953533 magnetization       0.7347110      0.0221141      0.8417497

 Broyden mixing:
  rms(total) = 0.37616E+01    rms(broyden)= 0.37615E+01
  rms(prec ) = 0.50432E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4547
  1.3160  0.8876  0.8876  0.3226  0.1512  0.1512  0.1668  0.1075  0.1019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2064.59801675
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       467.81576719
  PAW double counting   =     10754.88581213   -10716.19349049
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -875.43093524
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -151.21457340 eV

  energy without entropy =     -151.21457340  energy(sigma->0) =     -151.21457340


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




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


    POTLOK:  cpu time    0.68: real time    0.69
    SETDIJ:  cpu time    0.86: real time    0.87
     EDDAV:  cpu time  111.72: real time  112.11
 BZINTS: Fermi energy:  4.756158;140.000000 electrons
         Band energy:-877.340525;  BLOECHL correction: -0.025117
       DOS:  cpu time    0.06: real time    0.07
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.028   5.873   0.278   8.179
  2        2.028   5.873   0.279   8.180
  3        2.028   5.873   0.278   8.179
  4        2.028   5.873   0.278   8.180
  5        0.354   0.573   5.889   6.816
  6        0.349   0.563   5.199   6.112
  7        0.342   0.547   3.163   4.052
  8        0.353   0.572   5.128   6.052
  9        1.574   3.562   0.000   5.136
 10        1.573   3.548   0.000   5.121
 11        1.573   3.539   0.000   5.112
 12        1.574   3.570   0.000   5.143
 13        1.566   3.434   0.000   5.000
 14        1.566   3.430   0.000   4.997
 15        1.573   3.579   0.000   5.152
 16        1.574   3.578   0.000   5.152
 17        1.566   3.430   0.000   4.995
 18        1.565   3.431   0.000   4.997
 19        1.573   3.574   0.000   5.147
 20        1.573   3.583   0.000   5.156
------------------------------------------------
tot       28.360  68.005  20.493 116.858
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.000   0.001
  5        0.002   0.000   0.163   0.165
  6        0.010   0.017   2.134   2.161
  7        0.002   0.003   0.169   0.173
  8       -0.002  -0.004  -0.933  -0.940
  9        0.001   0.024   0.000   0.025
 10        0.000  -0.002   0.000  -0.001
 11        0.000  -0.002   0.000  -0.002
 12        0.001   0.024   0.000   0.025
 13       -0.000  -0.027   0.000  -0.027
 14       -0.000  -0.028   0.000  -0.028
 15        0.002   0.032   0.000   0.035
 16        0.003   0.033   0.000   0.036
 17       -0.000  -0.027   0.000  -0.027
 18       -0.000  -0.027   0.000  -0.027
 19        0.002   0.032   0.000   0.035
 20        0.002   0.033   0.000   0.035
------------------------------------------------
tot        0.023   0.084   1.534   1.641
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.002  -0.003
  2       -0.000  -0.001  -0.002  -0.003
  3       -0.000  -0.001  -0.002  -0.003
  4       -0.000  -0.000  -0.002  -0.003
  5        0.011   0.021   1.467   1.500
  6       -0.007  -0.015  -0.861  -0.882
  7        0.000   0.002   0.140   0.142
  8       -0.010  -0.016  -1.979  -2.005
  9       -0.001  -0.036   0.000  -0.037
 10        0.000   0.020   0.000   0.021
 11        0.001   0.022   0.000   0.022
 12       -0.001  -0.036   0.000  -0.037
 13       -0.001  -0.048   0.000  -0.049
 14       -0.001  -0.052   0.000  -0.053
 15        0.001   0.008   0.000   0.009
 16        0.002   0.009   0.000   0.011
 17       -0.001  -0.048   0.000  -0.049
 18       -0.001  -0.050   0.000  -0.051
 19        0.001   0.007   0.000   0.009
 20        0.002   0.009   0.000   0.011
------------------------------------------------
tot       -0.004  -0.206  -1.241  -1.451
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.001   0.002   0.004   0.007
  2        0.001   0.001   0.003   0.006
  3        0.001   0.001   0.003   0.006
  4        0.001   0.002   0.004   0.007
  5        0.007   0.011   1.241   1.258
  6        0.005   0.007   0.719   0.731
  7       -0.007  -0.013  -1.151  -1.171
  8        0.001   0.004   0.538   0.543
  9        0.000   0.026   0.000   0.026
 10        0.001   0.058   0.000   0.059
 11        0.001   0.060   0.000   0.061
 12        0.000   0.025   0.000   0.025
 13        0.001   0.039   0.000   0.039
 14        0.001   0.043   0.000   0.043
 15        0.002   0.031   0.000   0.033
 16        0.002   0.031   0.000   0.034
 17        0.001   0.040   0.000   0.040
 18        0.001   0.041   0.000   0.042
 19        0.002   0.031   0.000   0.034
 20        0.002   0.031   0.000   0.033
------------------------------------------------
tot        0.023   0.470   1.362   1.855
 
    CHARGE:  cpu time    7.05: real time    7.06
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  120.46: real time  121.01

 eigenvalue-minimisations  : 18016
 total energy-change (2. order) : 0.5080971E+00  (-0.4278312E+01)
 number of electron     140.0000002 magnetization       1.0672923     -0.8327026      0.7310040
 augmentation part       30.7392113 magnetization       0.5277162     -0.2539997     -0.0464350

 Broyden mixing:
  rms(total) = 0.34312E+01    rms(broyden)= 0.34310E+01
  rms(prec ) = 0.44173E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4369
  1.5233  0.8597  0.8597  0.3266  0.1513  0.1513  0.1724  0.1528  0.1045  0.0673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2060.20617394
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       468.01298306
  PAW double counting   =     10907.20038317   -10870.68274544
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -877.34052510
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -150.70647626 eV

  energy without entropy =     -150.70647626  energy(sigma->0) =     -150.70647626


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




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


    POTLOK:  cpu time    0.69: real time    0.69
    SETDIJ:  cpu time    0.87: real time    0.87
     EDDAV:  cpu time  111.90: real time  112.33
 BZINTS: Fermi energy:  4.627930;140.000000 electrons
         Band energy:-873.624390;  BLOECHL correction: -0.019584
       DOS:  cpu time    0.06: real time    0.06
    CHARGE:  cpu time    7.08: real time    7.13
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  120.62: real time  121.11

 eigenvalue-minimisations  : 18048
 total energy-change (2. order) : 0.2233863E+01  (-0.7920014E+00)
 number of electron     140.0000002 magnetization       1.0750924     -0.8064746      0.7386203
 augmentation part       30.7392876 magnetization       0.7490263     -0.8445776      0.6189840

 Broyden mixing:
  rms(total) = 0.21728E+01    rms(broyden)= 0.21726E+01
  rms(prec ) = 0.24059E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4397
  1.5474  0.9575  0.9575  0.3290  0.2813  0.1512  0.1512  0.1639  0.1119  0.1119
  0.0738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2061.21431669
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       468.15832650
  PAW double counting   =     10946.91050924   -10911.05150237
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -873.62438970
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.47261332 eV

  energy without entropy =     -148.47261332  energy(sigma->0) =     -148.47261332


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  111.72: real time  112.21
 BZINTS: Fermi energy:  4.603703;140.000000 electrons
         Band energy:-872.761248;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.03: real time    7.07
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  120.30: real time  120.84

 eigenvalue-minimisations  : 17984
 total energy-change (2. order) : 0.2636949E-01  (-0.3112883E+00)
 number of electron     140.0000002 magnetization       1.0724102     -0.8367023      0.7555154
 augmentation part       30.6766076 magnetization       0.8259886     -0.2829290      0.4949719

 Broyden mixing:
  rms(total) = 0.21568E+01    rms(broyden)= 0.21567E+01
  rms(prec ) = 0.22720E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4552
  1.4847  1.4847  0.8782  0.3936  0.3298  0.1512  0.1512  0.1638  0.1336  0.1178
  0.1024  0.0717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2061.74080530
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       468.33584409
  PAW double counting   =     10970.99361948   -10935.61814966
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -872.76124848
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.44624383 eV

  energy without entropy =     -148.44624383  energy(sigma->0) =     -148.44624383


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  118.92: real time  119.15
 BZINTS: Fermi energy:  4.489912;140.000000 electrons
         Band energy:-872.243364;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.00: real time    7.06
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  127.49: real time  127.78

 eigenvalue-minimisations  : 19448
 total energy-change (2. order) : 0.2188265E+00  (-0.8486887E-01)
 number of electron     140.0000002 magnetization       1.0888526     -0.8601362      0.7819734
 augmentation part       30.6564645 magnetization       0.6570742     -0.5241948      0.4814968

 Broyden mixing:
  rms(total) = 0.19819E+01    rms(broyden)= 0.19819E+01
  rms(prec ) = 0.20695E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4993
  2.2838  1.4803  0.8402  0.3455  0.3455  0.3086  0.1512  0.1512  0.1654  0.1279
  0.1092  0.1092  0.0724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2061.80814530
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       468.55496182
  PAW double counting   =     10997.78325318   -10962.86684980
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -872.24336419
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.22741736 eV

  energy without entropy =     -148.22741736  energy(sigma->0) =     -148.22741736


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time  106.24: real time  106.76
 BZINTS: Fermi energy:  4.482841;140.000000 electrons
         Band energy:-872.855083;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.07: real time    7.07
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time  114.86: real time  115.38

 eigenvalue-minimisations  : 16960
 total energy-change (2. order) :-0.7861964E-01  (-0.1511024E-01)
 number of electron     140.0000002 magnetization       1.1201719     -0.8637127      0.7929071
 augmentation part       30.6647148 magnetization       0.6270941     -0.5158513      0.4942333

 Broyden mixing:
  rms(total) = 0.18898E+01    rms(broyden)= 0.18898E+01
  rms(prec ) = 0.19681E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5090
  2.5061  1.4366  0.8346  0.3935  0.3935  0.3388  0.3388  0.1512  0.1512  0.1660
  0.1186  0.1186  0.1059  0.0722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2061.00327098
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       468.92375964
  PAW double counting   =     11041.91909187   -11007.64306520
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -872.85508315
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.30603700 eV

  energy without entropy =     -148.30603700  energy(sigma->0) =     -148.30603700


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




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


    POTLOK:  cpu time    0.70: real time    0.70
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  115.81: real time  116.25
 BZINTS: Fermi energy:  4.457781;140.000000 electrons
         Band energy:-871.565957;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.029   5.874   0.282   8.185
  2        2.029   5.874   0.282   8.186
  3        2.029   5.874   0.282   8.185
  4        2.029   5.874   0.282   8.185
  5        0.353   0.570   4.941   5.864
  6        0.352   0.568   4.893   5.813
  7        0.348   0.559   4.662   5.569
  8        0.349   0.563   4.745   5.658
  9        1.569   3.526   0.000   5.095
 10        1.569   3.523   0.000   5.092
 11        1.569   3.517   0.000   5.087
 12        1.569   3.527   0.000   5.096
 13        1.567   3.536   0.000   5.103
 14        1.567   3.535   0.000   5.102
 15        1.569   3.527   0.000   5.096
 16        1.569   3.520   0.000   5.088
 17        1.567   3.536   0.000   5.103
 18        1.567   3.539   0.000   5.107
 19        1.569   3.525   0.000   5.094
 20        1.569   3.525   0.000   5.094
------------------------------------------------
tot       28.339  68.094  20.370 116.803
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.001
  5        0.001  -0.001   0.175   0.175
  6        0.008   0.014   2.259   2.280
  7       -0.001  -0.000  -0.111  -0.112
  8       -0.007  -0.012  -1.694  -1.712
  9        0.000   0.024   0.000   0.024
 10        0.000   0.005   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.024   0.000   0.025
 13       -0.000  -0.021   0.000  -0.021
 14       -0.001  -0.022   0.000  -0.023
 15        0.001   0.037   0.000   0.038
 16        0.001   0.035   0.000   0.036
 17       -0.000  -0.020   0.000  -0.021
 18       -0.000  -0.021   0.000  -0.022
 19        0.001   0.037   0.000   0.038
 20        0.001   0.035   0.000   0.036
------------------------------------------------
tot        0.005   0.122   0.632   0.758
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.002   0.005   0.692   0.699
  6        0.000   0.000   0.206   0.207
  7       -0.003  -0.004  -0.463  -0.470
  8       -0.005  -0.009  -1.750  -1.764
  9       -0.000  -0.010   0.000  -0.010
 10        0.000   0.010   0.000   0.010
 11        0.000   0.011   0.000   0.011
 12       -0.000  -0.010   0.000  -0.010
 13       -0.001  -0.029   0.000  -0.030
 14       -0.001  -0.031   0.000  -0.031
 15        0.000   0.012   0.000   0.013
 16        0.000   0.014   0.000   0.014
 17       -0.001  -0.029   0.000  -0.030
 18       -0.001  -0.030   0.000  -0.031
 19        0.000   0.012   0.000   0.012
 20        0.000   0.014   0.000   0.014
------------------------------------------------
tot       -0.008  -0.075  -1.318  -1.402
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.008   0.014   2.266   2.288
  6        0.004   0.005   0.806   0.814
  7       -0.008  -0.014  -2.348  -2.370
  8       -0.000   0.001   0.177   0.177
  9        0.000   0.018   0.000   0.018
 10        0.001   0.022   0.000   0.023
 11        0.001   0.022   0.000   0.023
 12        0.000   0.018   0.000   0.018
 13       -0.000  -0.028   0.000  -0.029
 14       -0.000  -0.026   0.000  -0.026
 15        0.001   0.043   0.000   0.044
 16        0.001   0.045   0.000   0.046
 17       -0.000  -0.028   0.000  -0.028
 18       -0.000  -0.026   0.000  -0.026
 19        0.001   0.043   0.000   0.044
 20        0.001   0.045   0.000   0.046
------------------------------------------------
tot        0.010   0.155   0.905   1.070
 
    CHARGE:  cpu time    7.01: real time    7.01
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time  124.46: real time  124.91

 eigenvalue-minimisations  : 18848
 total energy-change (2. order) :-0.8441265E-01  (-0.1287594E-01)
 number of electron     140.0000002 magnetization       1.1349809     -0.8942817      0.8268859
 augmentation part       30.6660629 magnetization       0.8611119     -0.4333645      0.4493284

 Broyden mixing:
  rms(total) = 0.18733E+01    rms(broyden)= 0.18733E+01
  rms(prec ) = 0.19413E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  2.7692  1.3580  0.7736  0.6811  0.6811  0.3486  0.3486  0.1512  0.1512  0.1658
  0.1289  0.1067  0.1167  0.1167  0.0722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2062.40682220
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       469.22513837
  PAW double counting   =     11063.93440679   -11029.92673679
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -871.56595719
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.39044965 eV

  energy without entropy =     -148.39044965  energy(sigma->0) =     -148.39044965


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.91: real time    0.91
     EDDAV:  cpu time  117.23: real time  117.65
 BZINTS: Fermi energy:  4.439975;140.000000 electrons
         Band energy:-868.846779;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.03: real time    7.07
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time  125.88: real time  126.35

 eigenvalue-minimisations  : 19040
 total energy-change (2. order) : 0.7320305E-01  (-0.1337592E-01)
 number of electron     140.0000002 magnetization       1.1476882     -0.8997276      0.8363431
 augmentation part       30.6658314 magnetization       0.6601664     -0.6170458      0.5187365

 Broyden mixing:
  rms(total) = 0.16858E+01    rms(broyden)= 0.16858E+01
  rms(prec ) = 0.17499E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5290
  2.8244  1.4187  0.7951  0.7951  0.7312  0.3376  0.3376  0.1512  0.1512  0.2205
  0.1660  0.0722  0.1266  0.1157  0.1157  0.1059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2065.23988233
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       469.76156291
  PAW double counting   =     11097.35685858   -11063.70232183
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -868.84677879
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.31724660 eV

  energy without entropy =     -148.31724660  energy(sigma->0) =     -148.31724660


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




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


    POTLOK:  cpu time    0.67: real time    0.68
    SETDIJ:  cpu time    0.83: real time    0.85
     EDDAV:  cpu time   99.59: real time  100.22
 BZINTS: Fermi energy:  4.438643;140.000000 electrons
         Band energy:-868.877563;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.95: real time    6.98
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time  108.09: real time  108.77

 eigenvalue-minimisations  : 15568
 total energy-change (2. order) :-0.1722658E-01  (-0.1908907E-02)
 number of electron     140.0000002 magnetization       1.1636327     -0.9071927      0.8457819
 augmentation part       30.6645695 magnetization       0.6664769     -0.6142304      0.5240482

 Broyden mixing:
  rms(total) = 0.16489E+01    rms(broyden)= 0.16489E+01
  rms(prec ) = 0.17127E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5256
  2.8939  1.4879  0.8486  0.8486  0.7111  0.3384  0.3384  0.2309  0.2309  0.1512
  0.1512  0.1658  0.0722  0.1063  0.1174  0.1174  0.1244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2065.34420629
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       469.89243911
  PAW double counting   =     11104.74073617   -11071.09932125
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -868.87756316
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.33447318 eV

  energy without entropy =     -148.33447318  energy(sigma->0) =     -148.33447318


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.86: real time    0.86
     EDDAV:  cpu time  105.23: real time  105.71
 BZINTS: Fermi energy:  4.438358;140.000000 electrons
         Band energy:-868.975336;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.94: real time    6.97
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time  113.75: real time  114.26

 eigenvalue-minimisations  : 16664
 total energy-change (2. order) :-0.2061762E-01  (-0.7062344E-03)
 number of electron     140.0000002 magnetization       1.2179410     -0.9321805      0.8898081
 augmentation part       30.6662759 magnetization       0.7519850     -0.6520460      0.5614632

 Broyden mixing:
  rms(total) = 0.16175E+01    rms(broyden)= 0.16175E+01
  rms(prec ) = 0.16808E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6051
  2.7706  2.3052  1.0935  1.0935  0.6028  0.6028  0.4895  0.4504  0.3393  0.1512
  0.1512  0.1659  0.0722  0.1390  0.1062  0.1164  0.1164  0.1250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2065.38279757
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.01864075
  PAW double counting   =     11112.87226805   -11079.24119827
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -868.97533597
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.35509080 eV

  energy without entropy =     -148.35509080  energy(sigma->0) =     -148.35509080


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time  113.20: real time  113.73
 BZINTS: Fermi energy:  4.405152;140.000000 electrons
         Band energy:-868.881780;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.97: real time    6.98
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time  121.74: real time  122.26

 eigenvalue-minimisations  : 18248
 total energy-change (2. order) :-0.6137625E-01  (-0.4915895E-02)
 number of electron     140.0000002 magnetization       1.2637783     -0.9486202      0.9131217
 augmentation part       30.6707013 magnetization       0.7078645     -0.6493325      0.6104607

 Broyden mixing:
  rms(total) = 0.14573E+01    rms(broyden)= 0.14573E+01
  rms(prec ) = 0.15172E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6324
  2.9183  2.9183  1.1508  1.1508  0.6700  0.6700  0.4380  0.4380  0.3402  0.1512
  0.1512  0.1827  0.1659  0.0722  0.1062  0.1168  0.1168  0.1241  0.1332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2066.14880127
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.53920189
  PAW double counting   =     11149.39242138   -11115.67047145
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -868.88178000
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.41646705 eV

  energy without entropy =     -148.41646705  energy(sigma->0) =     -148.41646705


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




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


    POTLOK:  cpu time    0.72: real time    0.74
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time  108.08: real time  108.63
 BZINTS: Fermi energy:  4.283935;140.000000 electrons
         Band energy:-868.491969;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.875   0.286   8.190
  2        2.030   5.875   0.286   8.190
  3        2.030   5.875   0.286   8.190
  4        2.030   5.875   0.286   8.190
  5        0.353   0.570   4.868   5.790
  6        0.354   0.571   4.905   5.829
  7        0.351   0.565   4.758   5.674
  8        0.351   0.566   4.776   5.694
  9        1.569   3.518   0.000   5.086
 10        1.569   3.519   0.000   5.088
 11        1.569   3.525   0.000   5.095
 12        1.568   3.513   0.000   5.081
 13        1.567   3.510   0.000   5.076
 14        1.567   3.514   0.000   5.081
 15        1.568   3.519   0.000   5.087
 16        1.568   3.518   0.000   5.086
 17        1.567   3.512   0.000   5.079
 18        1.567   3.510   0.000   5.076
 19        1.568   3.520   0.000   5.088
 20        1.568   3.517   0.000   5.085
------------------------------------------------
tot       28.340  67.968  20.449 116.757
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.002   0.001   0.444   0.448
  6        0.009   0.015   2.334   2.358
  7       -0.000   0.001  -0.022  -0.022
  8       -0.006  -0.011  -1.501  -1.518
  9        0.001   0.025   0.000   0.025
 10        0.000   0.008   0.000   0.008
 11        0.000   0.009   0.000   0.009
 12        0.001   0.025   0.000   0.026
 13       -0.000  -0.016   0.000  -0.016
 14       -0.000  -0.017   0.000  -0.017
 15        0.001   0.037   0.000   0.038
 16        0.001   0.035   0.000   0.036
 17       -0.000  -0.015   0.000  -0.016
 18       -0.000  -0.017   0.000  -0.017
 19        0.001   0.037   0.000   0.038
 20        0.001   0.036   0.000   0.037
------------------------------------------------
tot        0.010   0.155   1.259   1.424
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.006   0.812   0.822
  6        0.002   0.003   0.399   0.403
  7       -0.001   0.001  -0.112  -0.112
  8       -0.008  -0.014  -1.964  -1.986
  9        0.000  -0.008   0.000  -0.008
 10        0.000   0.012   0.000   0.012
 11        0.000   0.012   0.000   0.013
 12        0.000  -0.008   0.000  -0.008
 13       -0.001  -0.024   0.000  -0.024
 14       -0.001  -0.025   0.000  -0.026
 15        0.000   0.014   0.000   0.015
 16        0.000   0.015   0.000   0.016
 17       -0.001  -0.023   0.000  -0.024
 18       -0.001  -0.025   0.000  -0.026
 19        0.000   0.014   0.000   0.014
 20        0.000   0.015   0.000   0.015
------------------------------------------------
tot       -0.006  -0.036  -0.867  -0.909
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.000   0.001
  3        0.000   0.000   0.000   0.001
  4        0.000   0.000   0.001   0.001
  5        0.009   0.015   2.284   2.307
  6        0.003   0.003   0.711   0.718
  7       -0.010  -0.017  -2.454  -2.480
  8        0.001   0.003   0.315   0.320
  9        0.000   0.016   0.000   0.017
 10        0.001   0.015   0.000   0.015
 11        0.000   0.014   0.000   0.015
 12        0.000   0.016   0.000   0.017
 13       -0.001  -0.027   0.000  -0.027
 14       -0.001  -0.024   0.000  -0.025
 15        0.001   0.037   0.000   0.038
 16        0.001   0.039   0.000   0.040
 17       -0.001  -0.026   0.000  -0.027
 18       -0.001  -0.024   0.000  -0.025
 19        0.001   0.037   0.000   0.038
 20        0.001   0.039   0.000   0.040
------------------------------------------------
tot        0.008   0.116   0.859   0.983
 
    CHARGE:  cpu time    6.91: real time    7.03
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time  116.66: real time  117.35

 eigenvalue-minimisations  : 17208
 total energy-change (2. order) : 0.1573556E-01  (-0.4715394E-02)
 number of electron     140.0000002 magnetization       1.3077992     -0.9627734      0.9413412
 augmentation part       30.6710660 magnetization       0.8184930     -0.6749986      0.6080579

 Broyden mixing:
  rms(total) = 0.13293E+01    rms(broyden)= 0.13293E+01
  rms(prec ) = 0.13764E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  3.3470  3.3470  1.1469  1.1469  0.6985  0.6302  0.6302  0.3558  0.3558  0.3359
  0.1512  0.1512  0.0722  0.1660  0.1649  0.1062  0.1165  0.1165  0.1246  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2066.90245248
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       470.87827592
  PAW double counting   =     11173.18132543   -11139.41954141
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -868.49196936
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.40073149 eV

  energy without entropy =     -148.40073149  energy(sigma->0) =     -148.40073149


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




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


    POTLOK:  cpu time    0.67: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time  115.10: real time  115.56
 BZINTS: Fermi energy:  4.288249;140.000000 electrons
         Band energy:-867.840967;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.93: real time    6.95
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time  123.59: real time  124.08

 eigenvalue-minimisations  : 18648
 total energy-change (2. order) :-0.3949054E-02  (-0.2140608E-02)
 number of electron     140.0000002 magnetization       1.3214641     -0.9654915      0.9463672
 augmentation part       30.6820199 magnetization       0.8258211     -0.6741616      0.6331676

 Broyden mixing:
  rms(total) = 0.12123E+01    rms(broyden)= 0.12123E+01
  rms(prec ) = 0.12501E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  3.4193  3.4193  1.1405  1.1405  0.7355  0.6115  0.6115  0.3646  0.3263  0.2872
  0.2872  0.1512  0.1512  0.0722  0.1652  0.1652  0.1062  0.1166  0.1166  0.1242
  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2067.89977314
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.26248299
  PAW double counting   =     11200.84028689   -11167.12039314
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -867.84096748
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.40468054 eV

  energy without entropy =     -148.40468054  energy(sigma->0) =     -148.40468054


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time  107.10: real time  107.57
 BZINTS: Fermi energy:  4.248205;140.000000 electrons
         Band energy:-867.653681;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.96: real time    6.98
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time  115.61: real time  116.11

 eigenvalue-minimisations  : 17064
 total energy-change (2. order) : 0.1742561E-02  (-0.7265114E-03)
 number of electron     140.0000002 magnetization       1.3405416     -0.9695819      0.9584075
 augmentation part       30.6894661 magnetization       0.8491776     -0.6711503      0.6163062

 Broyden mixing:
  rms(total) = 0.11724E+01    rms(broyden)= 0.11724E+01
  rms(prec ) = 0.12069E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6521
  3.4649  3.4649  1.1378  1.1378  0.7781  0.5813  0.5813  0.5155  0.4526  0.4526
  0.3331  0.1512  0.1512  0.0722  0.1664  0.1664  0.1062  0.1165  0.1165  0.1431
  0.1320  0.1246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2068.15876197
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.37035371
  PAW double counting   =     11210.06804433   -11176.38265563
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -867.65368115
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.40293798 eV

  energy without entropy =     -148.40293798  energy(sigma->0) =     -148.40293798


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  112.99: real time  113.97
 BZINTS: Fermi energy:  4.251406;140.000000 electrons
         Band energy:-867.374303;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.96: real time    7.00
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time  121.53: real time  122.58

 eigenvalue-minimisations  : 18272
 total energy-change (2. order) : 0.3564037E-02  (-0.5525372E-03)
 number of electron     140.0000002 magnetization       1.4150987     -0.9798154      0.9973164
 augmentation part       30.7036012 magnetization       0.9187132     -0.6862574      0.6742631

 Broyden mixing:
  rms(total) = 0.11105E+01    rms(broyden)= 0.11105E+01
  rms(prec ) = 0.11402E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7482
  4.4442  2.4640  2.4640  1.5875  0.9727  0.9727  0.6733  0.6733  0.3978  0.3978
  0.3809  0.3377  0.1512  0.1512  0.0722  0.1660  0.1670  0.1062  0.1166  0.1166
  0.1244  0.1311  0.1393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2068.49802743
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.51534022
  PAW double counting   =     11224.24461399   -11190.64086896
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -867.37430310
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.39937394 eV

  energy without entropy =     -148.39937394  energy(sigma->0) =     -148.39937394


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time  109.96: real time  110.22
 BZINTS: Fermi energy:  4.131040;140.000000 electrons
         Band energy:-865.567126;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.93: real time    6.92
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time  118.46: real time  118.72

 eigenvalue-minimisations  : 17552
 total energy-change (2. order) :-0.1047753E-01  (-0.2586824E-02)
 number of electron     140.0000002 magnetization       1.4464516     -0.9767939      1.0128578
 augmentation part       30.7174114 magnetization       0.9508530     -0.7083280      0.6982072

 Broyden mixing:
  rms(total) = 0.90578E+00    rms(broyden)= 0.90578E+00
  rms(prec ) = 0.92685E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  4.8443  2.8066  2.8066  1.4725  0.9676  0.9676  0.6810  0.6810  0.4083  0.4083
  0.3518  0.3518  0.3287  0.1512  0.1512  0.0722  0.1662  0.1665  0.1062  0.1166
  0.1166  0.1244  0.1314  0.1392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2070.41933381
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.02817417
  PAW double counting   =     11271.78851739   -11238.59394731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -865.56712595
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.40985147 eV

  energy without entropy =     -148.40985147  energy(sigma->0) =     -148.40985147


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time  110.43: real time  111.10
 BZINTS: Fermi energy:  4.134317;140.000000 electrons
         Band energy:-864.658510;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.289   8.194
  2        2.030   5.876   0.289   8.194
  3        2.030   5.876   0.289   8.194
  4        2.030   5.876   0.289   8.194
  5        0.354   0.571   4.879   5.804
  6        0.355   0.572   4.884   5.810
  7        0.354   0.571   4.853   5.779
  8        0.354   0.571   4.846   5.772
  9        1.568   3.499   0.000   5.067
 10        1.568   3.502   0.000   5.070
 11        1.567   3.499   0.000   5.067
 12        1.568   3.500   0.000   5.068
 13        1.566   3.489   0.000   5.056
 14        1.566   3.490   0.000   5.056
 15        1.567   3.503   0.000   5.070
 16        1.567   3.500   0.000   5.067
 17        1.566   3.490   0.000   5.056
 18        1.566   3.490   0.000   5.056
 19        1.567   3.502   0.000   5.069
 20        1.567   3.503   0.000   5.070
------------------------------------------------
tot       28.341  67.755  20.617 116.713
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.003   0.002   0.521   0.525
  6        0.011   0.018   2.399   2.427
  7        0.000   0.002   0.049   0.051
  8       -0.007  -0.013  -1.497  -1.516
  9        0.000   0.017   0.000   0.017
 10        0.000   0.008   0.000   0.008
 11        0.000   0.008   0.000   0.008
 12        0.000   0.017   0.000   0.018
 13       -0.000  -0.013   0.000  -0.013
 14       -0.000  -0.015   0.000  -0.015
 15        0.001   0.033   0.000   0.034
 16        0.001   0.031   0.000   0.032
 17       -0.000  -0.012   0.000  -0.013
 18       -0.000  -0.014   0.000  -0.015
 19        0.001   0.033   0.000   0.034
 20        0.001   0.031   0.000   0.032
------------------------------------------------
tot        0.012   0.133   1.476   1.621
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.005   0.743   0.751
  6        0.002   0.003   0.397   0.402
  7       -0.001   0.001  -0.146  -0.146
  8       -0.009  -0.015  -1.991  -2.016
  9       -0.000  -0.012   0.000  -0.013
 10        0.000   0.009   0.000   0.009
 11        0.000   0.009   0.000   0.009
 12       -0.000  -0.013   0.000  -0.013
 13       -0.001  -0.021   0.000  -0.021
 14       -0.001  -0.023   0.000  -0.023
 15        0.000   0.012   0.000   0.012
 16        0.000   0.013   0.000   0.013
 17       -0.001  -0.020   0.000  -0.021
 18       -0.001  -0.023   0.000  -0.023
 19        0.000   0.012   0.000   0.012
 20        0.000   0.012   0.000   0.013
------------------------------------------------
tot       -0.008  -0.052  -1.001  -1.060
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.001
  2        0.000   0.000   0.000   0.001
  3        0.000   0.000   0.000   0.001
  4        0.000   0.000   0.000   0.001
  5        0.010   0.018   2.346   2.374
  6        0.003   0.003   0.677   0.683
  7       -0.011  -0.020  -2.490  -2.522
  8        0.002   0.005   0.349   0.356
  9        0.000   0.014   0.000   0.014
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.013   0.000   0.014
 13       -0.001  -0.024   0.000  -0.025
 14       -0.001  -0.021   0.000  -0.021
 15        0.001   0.032   0.000   0.033
 16        0.001   0.034   0.000   0.035
 17       -0.001  -0.024   0.000  -0.024
 18       -0.001  -0.021   0.000  -0.022
 19        0.001   0.032   0.000   0.033
 20        0.001   0.034   0.000   0.035
------------------------------------------------
tot        0.007   0.088   0.884   0.980
 
    CHARGE:  cpu time    6.93: real time    6.94
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time  118.98: real time  119.66

 eigenvalue-minimisations  : 17760
 total energy-change (2. order) :-0.3046915E-02  (-0.1485292E-02)
 number of electron     140.0000002 magnetization       1.4895377     -0.9845595      1.0314436
 augmentation part       30.7208767 magnetization       0.9533743     -0.6417871      0.7057886

 Broyden mixing:
  rms(total) = 0.81334E+00    rms(broyden)= 0.81334E+00
  rms(prec ) = 0.82961E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  5.4797  3.9149  2.3765  1.3711  0.9437  0.9437  0.7292  0.7292  0.5248  0.4311
  0.3942  0.3942  0.3330  0.1512  0.1512  0.0722  0.1662  0.1662  0.1062  0.1166
  0.1166  0.1244  0.1311  0.1400  0.1477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2071.47146936
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.26676234
  PAW double counting   =     11291.33680239   -11258.24026795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -864.65851045
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.41289839 eV

  energy without entropy =     -148.41289839  energy(sigma->0) =     -148.41289839


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.83: real time    0.84
     EDDAV:  cpu time  117.05: real time  117.68
 BZINTS: Fermi energy:  4.138935;140.000000 electrons
         Band energy:-863.735103;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.96: real time    6.97
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time  125.58: real time  126.23

 eigenvalue-minimisations  : 19056
 total energy-change (2. order) : 0.8808130E-03  (-0.1515882E-02)
 number of electron     140.0000002 magnetization       1.5199968     -0.9846721      1.0432999
 augmentation part       30.7307107 magnetization       1.0208379     -0.6885033      0.7228102

 Broyden mixing:
  rms(total) = 0.70027E+00    rms(broyden)= 0.70027E+00
  rms(prec ) = 0.71134E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8236
  6.0053  4.2028  2.2036  1.3595  0.9257  0.9257  0.8290  0.8290  0.5423  0.5423
  0.3990  0.3990  0.3315  0.3315  0.1512  0.1512  0.0722  0.1660  0.1670  0.1062
  0.1166  0.1166  0.1244  0.1314  0.1388  0.1454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2072.57659482
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.52644499
  PAW double counting   =     11312.98950114   -11279.97022583
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -863.73510268
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.41201758 eV

  energy without entropy =     -148.41201758  energy(sigma->0) =     -148.41201758


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.86: real time    0.86
     EDDAV:  cpu time  109.31: real time  109.96
 BZINTS: Fermi energy:  4.143448;140.000000 electrons
         Band energy:-863.259586;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.03: real time    7.04
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time  117.94: real time  118.61

 eigenvalue-minimisations  : 17448
 total energy-change (2. order) :-0.2301682E-02  (-0.1020791E-02)
 number of electron     140.0000002 magnetization       1.5329206     -0.9820875      1.0480851
 augmentation part       30.7403853 magnetization       1.0389921     -0.6702402      0.7201163

 Broyden mixing:
  rms(total) = 0.60794E+00    rms(broyden)= 0.60794E+00
  rms(prec ) = 0.61550E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8435
  6.0898  4.3914  2.2537  1.5774  0.9606  0.9606  0.9107  0.9107  0.6292  0.6292
  0.4009  0.4009  0.3707  0.3707  0.3316  0.1512  0.1512  0.0722  0.1661  0.1668
  0.1062  0.1166  0.1166  0.1244  0.1313  0.1392  0.1448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2073.20424631
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.69380082
  PAW double counting   =     11328.76279078   -11295.76106494
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -863.25958577
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.41431926 eV

  energy without entropy =     -148.41431926  energy(sigma->0) =     -148.41431926


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




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


    POTLOK:  cpu time    0.69: real time    0.69
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   99.09: real time   99.58
 BZINTS: Fermi energy:  4.144035;140.000000 electrons
         Band energy:-863.001489;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.92: real time    7.00
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time  107.60: real time  108.18

 eigenvalue-minimisations  : 15472
 total energy-change (2. order) :-0.5426560E-02  (-0.3637278E-03)
 number of electron     140.0000002 magnetization       1.5389164     -0.9813149      1.0480315
 augmentation part       30.7397636 magnetization       1.0429262     -0.6640738      0.7304686

 Broyden mixing:
  rms(total) = 0.55398E+00    rms(broyden)= 0.55398E+00
  rms(prec ) = 0.56157E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8381
  6.2422  4.3112  2.3306  1.7283  0.9811  0.9811  0.9573  0.9573  0.6474  0.6474
  0.4043  0.4043  0.3742  0.3742  0.3305  0.1512  0.1512  0.2087  0.0722  0.1661
  0.1669  0.1062  0.1166  0.1166  0.1244  0.1313  0.1390  0.1449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2073.48782459
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.73817249
  PAW double counting   =     11335.56141661   -11302.58397366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -863.00148881
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.41974582 eV

  energy without entropy =     -148.41974582  energy(sigma->0) =     -148.41974582


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  110.38: real time  111.04
 BZINTS: Fermi energy:  4.142691;140.000000 electrons
         Band energy:-862.852504;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.96: real time    7.02
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time  118.97: real time  119.70

 eigenvalue-minimisations  : 17680
 total energy-change (2. order) :-0.1639653E-02  (-0.1044764E-03)
 number of electron     140.0000002 magnetization       1.5450242     -0.9795489      1.0485803
 augmentation part       30.7404167 magnetization       1.0572814     -0.6605649      0.7142921

 Broyden mixing:
  rms(total) = 0.52783E+00    rms(broyden)= 0.52783E+00
  rms(prec ) = 0.53524E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8719
  5.9207  4.8589  2.1851  2.1851  1.2172  1.2172  0.9299  0.9299  0.8463  0.6729
  0.6729  0.3958  0.3958  0.4174  0.3683  0.3368  0.1512  0.1512  0.0722  0.1661
  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313  0.1391  0.1440  0.1482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2073.64706671
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.76174085
  PAW double counting   =     11339.07332820   -11306.11082964
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -862.85250389
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.42138547 eV

  energy without entropy =     -148.42138547  energy(sigma->0) =     -148.42138547


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  104.49: real time  104.92
 BZINTS: Fermi energy:  4.141399;140.000000 electrons
         Band energy:-862.328738;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.290   8.196
  2        2.030   5.876   0.290   8.196
  3        2.030   5.876   0.290   8.196
  4        2.030   5.876   0.290   8.196
  5        0.356   0.573   4.891   5.819
  6        0.356   0.573   4.890   5.818
  7        0.355   0.573   4.879   5.806
  8        0.355   0.573   4.883   5.811
  9        1.567   3.489   0.000   5.056
 10        1.567   3.488   0.000   5.055
 11        1.567   3.486   0.000   5.054
 12        1.567   3.487   0.000   5.054
 13        1.566   3.488   0.000   5.054
 14        1.566   3.488   0.000   5.055
 15        1.567   3.490   0.000   5.056
 16        1.566   3.487   0.000   5.053
 17        1.566   3.488   0.000   5.055
 18        1.566   3.488   0.000   5.054
 19        1.567   3.490   0.000   5.057
 20        1.566   3.487   0.000   5.054
------------------------------------------------
tot       28.343  67.650  20.701 116.695
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.003   0.002   0.509   0.513
  6        0.011   0.019   2.387   2.417
  7        0.000   0.001   0.013   0.014
  8       -0.007  -0.013  -1.532  -1.553
  9        0.000   0.011   0.000   0.011
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.007
 12        0.000   0.011   0.000   0.012
 13       -0.000  -0.013   0.000  -0.013
 14       -0.000  -0.015   0.000  -0.015
 15        0.001   0.031   0.000   0.032
 16        0.001   0.029   0.000   0.029
 17       -0.000  -0.013   0.000  -0.013
 18       -0.000  -0.015   0.000  -0.015
 19        0.001   0.030   0.000   0.031
 20        0.001   0.029   0.000   0.030
------------------------------------------------
tot        0.011   0.108   1.380   1.499
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.005   0.746   0.755
  6        0.002   0.004   0.458   0.465
  7       -0.001   0.001  -0.148  -0.149
  8       -0.009  -0.016  -1.970  -1.995
  9       -0.000  -0.015   0.000  -0.015
 10        0.000   0.007   0.000   0.007
 11        0.000   0.007   0.000   0.007
 12       -0.000  -0.015   0.000  -0.015
 13       -0.001  -0.020   0.000  -0.020
 14       -0.001  -0.022   0.000  -0.023
 15        0.000   0.011   0.000   0.011
 16        0.000   0.012   0.000   0.012
 17       -0.001  -0.020   0.000  -0.020
 18       -0.001  -0.022   0.000  -0.023
 19        0.000   0.011   0.000   0.011
 20        0.000   0.011   0.000   0.012
------------------------------------------------
tot       -0.007  -0.061  -0.917  -0.984
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.011   0.019   2.365   2.395
  6        0.004   0.003   0.729   0.736
  7       -0.012  -0.021  -2.502  -2.535
  8        0.001   0.005   0.306   0.311
  9        0.000   0.012   0.000   0.013
 10        0.000   0.001   0.000   0.001
 11        0.000   0.001   0.000   0.001
 12        0.000   0.012   0.000   0.012
 13       -0.001  -0.023   0.000  -0.023
 14       -0.001  -0.019   0.000  -0.020
 15        0.001   0.030   0.000   0.031
 16        0.001   0.032   0.000   0.033
 17       -0.001  -0.022   0.000  -0.023
 18       -0.000  -0.019   0.000  -0.020
 19        0.001   0.030   0.000   0.031
 20        0.001   0.032   0.000   0.033
------------------------------------------------
tot        0.007   0.075   0.900   0.982
 
    CHARGE:  cpu time    6.92: real time    6.95
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time  113.07: real time  113.53

 eigenvalue-minimisations  : 16464
 total energy-change (2. order) :-0.2249786E-02  (-0.1408400E-03)
 number of electron     140.0000002 magnetization       1.5525280     -0.9790864      1.0488692
 augmentation part       30.7433194 magnetization       1.0586225     -0.6573053      0.7228311

 Broyden mixing:
  rms(total) = 0.47002E+00    rms(broyden)= 0.47002E+00
  rms(prec ) = 0.47649E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9042
  5.8195  5.8195  2.2918  2.2918  1.3136  1.3136  0.9351  0.9351  0.7865  0.7865
  0.6013  0.6013  0.3986  0.3986  0.3836  0.3836  0.3343  0.1512  0.1512  0.0722
  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313  0.1391  0.1439  0.1461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2074.18121874
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.79285426
  PAW double counting   =     11345.85897418   -11312.91945463
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -862.32873781
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.42363526 eV

  energy without entropy =     -148.42363526  energy(sigma->0) =     -148.42363526


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  104.36: real time  105.05
 BZINTS: Fermi energy:  4.141366;140.000000 electrons
         Band energy:-861.804445;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.94: real time    6.94
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time  112.89: real time  113.58

 eigenvalue-minimisations  : 16504
 total energy-change (2. order) :-0.1648336E-02  (-0.1158987E-03)
 number of electron     140.0000002 magnetization       1.5581736     -0.9798556      1.0500221
 augmentation part       30.7459551 magnetization       1.0643052     -0.6603269      0.7238069

 Broyden mixing:
  rms(total) = 0.40434E+00    rms(broyden)= 0.40434E+00
  rms(prec ) = 0.40959E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9078
  6.0059  6.0059  2.3137  2.3137  1.4051  1.4051  0.9408  0.9408  0.7970  0.7970
  0.5882  0.5882  0.4117  0.4117  0.3994  0.3994  0.3425  0.3425  0.1512  0.1512
  0.0722  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313  0.1391  0.1440
  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2074.71761341
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.83284200
  PAW double counting   =     11353.35935838   -11320.44939336
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -861.80444548
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.42528359 eV

  energy without entropy =     -148.42528359  energy(sigma->0) =     -148.42528359


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   98.52: real time   99.06
 BZINTS: Fermi energy:  4.140085;140.000000 electrons
         Band energy:-861.535656;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.93: real time    6.93
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time  107.04: real time  107.58

 eigenvalue-minimisations  : 15280
 total energy-change (2. order) :-0.1151421E-02  (-0.5771399E-04)
 number of electron     140.0000002 magnetization       1.5619305     -0.9811731      1.0507248
 augmentation part       30.7464277 magnetization       1.0680120     -0.6626909      0.7239036

 Broyden mixing:
  rms(total) = 0.36396E+00    rms(broyden)= 0.36396E+00
  rms(prec ) = 0.36863E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9015
  6.0751  6.0751  2.2719  2.2719  1.4742  1.4742  0.9424  0.9424  0.7887  0.7887
  0.5467  0.5467  0.5170  0.5170  0.3975  0.3975  0.3778  0.3778  0.3342  0.1512
  0.1512  0.0722  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313  0.1391
  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2075.00456967
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.86893857
  PAW double counting   =     11358.39674736   -11325.50587360
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -861.53565566
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.42643501 eV

  energy without entropy =     -148.42643501  energy(sigma->0) =     -148.42643501


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time  100.40: real time  100.92
 BZINTS: Fermi energy:  4.138410;140.000000 electrons
         Band energy:-861.361311;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.95: real time    6.96
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time  108.95: real time  109.47

 eigenvalue-minimisations  : 15720
 total energy-change (2. order) :-0.8279585E-03  (-0.2676066E-04)
 number of electron     140.0000002 magnetization       1.5645289     -0.9837107      1.0500384
 augmentation part       30.7477017 magnetization       1.0700611     -0.6660271      0.7227436

 Broyden mixing:
  rms(total) = 0.33187E+00    rms(broyden)= 0.33187E+00
  rms(prec ) = 0.33610E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9288
  6.6342  5.7690  2.1651  2.1651  1.6962  1.6962  0.9898  0.9898  0.8724  0.8724
  0.7742  0.7742  0.5664  0.5664  0.3979  0.3979  0.4396  0.4396  0.3782  0.3354
  0.1512  0.1512  0.0722  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313
  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2075.19429342
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.89717548
  PAW double counting   =     11362.53523110   -11329.65805059
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -861.36131095
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.42726297 eV

  energy without entropy =     -148.42726297  energy(sigma->0) =     -148.42726297


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.88: real time    0.88
     EDDAV:  cpu time  102.15: real time  102.83
 BZINTS: Fermi energy:  4.137258;140.000000 electrons
         Band energy:-861.072041;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.91: real time    6.95
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time  110.70: real time  111.41

 eigenvalue-minimisations  : 16056
 total energy-change (2. order) :-0.1102102E-02  (-0.3735052E-04)
 number of electron     140.0000002 magnetization       1.5650604     -0.9889210      1.0463100
 augmentation part       30.7498400 magnetization       1.0703056     -0.6718666      0.7186286

 Broyden mixing:
  rms(total) = 0.28268E+00    rms(broyden)= 0.28268E+00
  rms(prec ) = 0.28630E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9969
  6.5078  6.5078  2.5932  2.5027  2.5027  1.8479  1.1099  1.1099  0.9431  0.9431
  0.7695  0.7695  0.6200  0.6200  0.4571  0.4571  0.3970  0.3970  0.3861  0.3861
  0.3351  0.1512  0.1512  0.0722  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244
  0.1313  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2075.49856718
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.93019117
  PAW double counting   =     11368.30120563   -11335.44315109
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -861.07204085
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.42836507 eV

  energy without entropy =     -148.42836507  energy(sigma->0) =     -148.42836507


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   98.25: real time   99.14
 BZINTS: Fermi energy:  4.137041;140.000000 electrons
         Band energy:-860.439018;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.291   8.197
  2        2.030   5.876   0.291   8.197
  3        2.030   5.876   0.291   8.197
  4        2.030   5.876   0.291   8.197
  5        0.356   0.574   4.896   5.826
  6        0.356   0.574   4.897   5.826
  7        0.356   0.574   4.898   5.828
  8        0.356   0.574   4.898   5.828
  9        1.567   3.483   0.000   5.050
 10        1.567   3.483   0.000   5.050
 11        1.567   3.483   0.000   5.050
 12        1.567   3.484   0.000   5.051
 13        1.566   3.481   0.000   5.047
 14        1.566   3.480   0.000   5.046
 15        1.566   3.482   0.000   5.048
 16        1.566   3.482   0.000   5.048
 17        1.566   3.481   0.000   5.047
 18        1.566   3.482   0.000   5.048
 19        1.566   3.482   0.000   5.048
 20        1.566   3.482   0.000   5.048
------------------------------------------------
tot       28.343  67.584  20.752 116.679
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.003   0.002   0.505   0.509
  6        0.011   0.019   2.388   2.418
  7        0.000   0.002   0.022   0.023
  8       -0.007  -0.013  -1.538  -1.558
  9        0.000   0.010   0.000   0.010
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.010   0.000   0.010
 13       -0.000  -0.013   0.000  -0.013
 14       -0.000  -0.015   0.000  -0.015
 15        0.001   0.031   0.000   0.032
 16        0.001   0.028   0.000   0.029
 17       -0.000  -0.013   0.000  -0.013
 18       -0.000  -0.015   0.000  -0.015
 19        0.001   0.031   0.000   0.031
 20        0.001   0.029   0.000   0.029
------------------------------------------------
tot        0.011   0.103   1.381   1.495
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.006   0.747   0.756
  6        0.002   0.004   0.463   0.469
  7       -0.001   0.001  -0.141  -0.141
  8       -0.009  -0.015  -1.957  -1.981
  9       -0.000  -0.016   0.000  -0.017
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12       -0.000  -0.017   0.000  -0.017
 13       -0.001  -0.020   0.000  -0.021
 14       -0.001  -0.023   0.000  -0.023
 15        0.000   0.011   0.000   0.011
 16        0.000   0.011   0.000   0.012
 17       -0.001  -0.020   0.000  -0.021
 18       -0.001  -0.023   0.000  -0.023
 19        0.000   0.011   0.000   0.011
 20        0.000   0.011   0.000   0.011
------------------------------------------------
tot       -0.007  -0.068  -0.891  -0.966
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.011   0.019   2.367   2.398
  6        0.004   0.003   0.720   0.726
  7       -0.012  -0.021  -2.499  -2.532
  8        0.002   0.005   0.320   0.327
  9        0.000   0.012   0.000   0.012
 10        0.000  -0.001   0.000  -0.001
 11        0.000  -0.001   0.000  -0.001
 12        0.000   0.012   0.000   0.012
 13       -0.001  -0.023   0.000  -0.023
 14       -0.001  -0.019   0.000  -0.020
 15        0.001   0.030   0.000   0.031
 16        0.001   0.032   0.000   0.033
 17       -0.001  -0.023   0.000  -0.023
 18       -0.001  -0.019   0.000  -0.020
 19        0.001   0.030   0.000   0.031
 20        0.001   0.032   0.000   0.033
------------------------------------------------
tot        0.007   0.069   0.911   0.986
 
    CHARGE:  cpu time    6.91: real time    6.99
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time  106.82: real time  107.79

 eigenvalue-minimisations  : 15328
 total energy-change (2. order) :-0.1707909E-02  (-0.1048168E-03)
 number of electron     140.0000002 magnetization       1.5650516     -0.9915383      1.0444829
 augmentation part       30.7516696 magnetization       1.0709977     -0.6750570      0.7162315

 Broyden mixing:
  rms(total) = 0.19491E+00    rms(broyden)= 0.19491E+00
  rms(prec ) = 0.19760E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0196
  6.7847  6.7847  3.7366  2.2808  2.2808  1.7655  1.1785  1.1785  0.9410  0.9410
  0.7750  0.7750  0.6084  0.6084  0.4795  0.4795  0.3979  0.3979  0.4193  0.4193
  0.3850  0.3353  0.1512  0.1512  0.0722  0.1661  0.1668  0.1062  0.1166  0.1166
  0.1244  0.1313  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2076.14649897
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       472.97984856
  PAW double counting   =     11377.82501792   -11345.00343095
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -860.43901815
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43007298 eV

  energy without entropy =     -148.43007298  energy(sigma->0) =     -148.43007298


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   95.49: real time   96.14
 BZINTS: Fermi energy:  4.135678;140.000000 electrons
         Band energy:-860.108675;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.94: real time    6.98
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time  104.03: real time  104.71

 eigenvalue-minimisations  : 14728
 total energy-change (2. order) :-0.5045433E-03  (-0.4621703E-04)
 number of electron     140.0000002 magnetization       1.5645193     -0.9940240      1.0426215
 augmentation part       30.7527195 magnetization       1.0710885     -0.6778561      0.7141283

 Broyden mixing:
  rms(total) = 0.15521E+00    rms(broyden)= 0.15521E+00
  rms(prec ) = 0.15730E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0402
  7.1461  7.1461  4.0774  2.2859  2.2859  1.6689  1.2912  1.2912  0.9397  0.9397
  0.7902  0.7902  0.6181  0.6181  0.5220  0.5220  0.4484  0.4484  0.3972  0.3972
  0.3787  0.3787  0.3351  0.1512  0.1512  0.0722  0.1661  0.1668  0.1062  0.1166
  0.1166  0.1244  0.1313  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2076.48574839
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.00613999
  PAW double counting   =     11382.34369770   -11349.54000440
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -860.10867523
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43057753 eV

  energy without entropy =     -148.43057753  energy(sigma->0) =     -148.43057753


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.85: real time    0.84
     EDDAV:  cpu time   96.93: real time   97.72
 BZINTS: Fermi energy:  4.134134;140.000000 electrons
         Band energy:-859.821263;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.94: real time    6.98
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time  105.48: real time  106.31

 eigenvalue-minimisations  : 15048
 total energy-change (2. order) :-0.3571598E-03  (-0.2796135E-04)
 number of electron     140.0000002 magnetization       1.5640496     -0.9968203      1.0410314
 augmentation part       30.7535569 magnetization       1.0712098     -0.6807296      0.7130843

 Broyden mixing:
  rms(total) = 0.11948E+00    rms(broyden)= 0.11948E+00
  rms(prec ) = 0.12104E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0742
  7.9510  7.2348  4.3015  2.1963  2.1963  2.0556  1.3592  1.3592  0.9469  0.9469
  0.7644  0.7644  0.7381  0.7381  0.5667  0.5667  0.4686  0.4686  0.4763  0.3975
  0.3975  0.3911  0.3911  0.3352  0.1512  0.1512  0.0722  0.1661  0.1668  0.1062
  0.1166  0.1166  0.1244  0.1313  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2076.77907593
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.02596185
  PAW double counting   =     11386.29008749   -11353.50066097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.82126325
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43093469 eV

  energy without entropy =     -148.43093469  energy(sigma->0) =     -148.43093469


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




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


    POTLOK:  cpu time    0.67: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.88
     EDDAV:  cpu time   96.54: real time   97.39
 BZINTS: Fermi energy:  4.132873;140.000000 electrons
         Band energy:-859.577513;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.93: real time    7.00
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time  105.07: real time  106.03

 eigenvalue-minimisations  : 14968
 total energy-change (2. order) :-0.2620794E-03  (-0.2086114E-04)
 number of electron     140.0000002 magnetization       1.5633892     -0.9999634      1.0395155
 augmentation part       30.7542781 magnetization       1.0704903     -0.6840248      0.7118536

 Broyden mixing:
  rms(total) = 0.86068E-01    rms(broyden)= 0.86068E-01
  rms(prec ) = 0.87223E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1185
  9.3976  6.7920  4.4257  2.9253  2.0950  2.0950  1.4005  1.4005  0.9679  0.9679
  0.9260  0.9260  0.7472  0.7472  0.6197  0.6197  0.4876  0.4876  0.3974  0.3974
  0.4195  0.4195  0.3873  0.3873  0.3352  0.1512  0.1512  0.0722  0.1661  0.1668
  0.1062  0.1166  0.1166  0.1244  0.1313  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.03629811
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.04614264
  PAW double counting   =     11389.96663111   -11357.18417887
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.57751334
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43119676 eV

  energy without entropy =     -148.43119676  energy(sigma->0) =     -148.43119676


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




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


    POTLOK:  cpu time    0.67: real time    0.68
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time  100.03: real time  101.15
 BZINTS: Fermi energy:  4.131518;140.000000 electrons
         Band energy:-859.392823;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.91: real time    6.94
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time  108.56: real time  109.70

 eigenvalue-minimisations  : 15688
 total energy-change (2. order) :-0.1489134E-03  (-0.1252223E-04)
 number of electron     140.0000002 magnetization       1.5626918     -1.0022316      1.0385711
 augmentation part       30.7550804 magnetization       1.0692120     -0.6865088      0.7104816

 Broyden mixing:
  rms(total) = 0.54363E-01    rms(broyden)= 0.54363E-01
  rms(prec ) = 0.55226E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1610
 10.2378  6.4093  4.9211  3.4366  2.1891  2.1891  1.5018  1.5018  0.9547  0.9547
  0.9917  0.9917  0.8052  0.8052  0.6486  0.6486  0.5687  0.5080  0.5080  0.4327
  0.4327  0.3974  0.3974  0.3893  0.3893  0.3352  0.1512  0.1512  0.0722  0.1661
  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.23614885
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.06424967
  PAW double counting   =     11393.48084747   -11360.70149484
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.39282325
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43134568 eV

  energy without entropy =     -148.43134568  energy(sigma->0) =     -148.43134568


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




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


    POTLOK:  cpu time    0.67: real time    0.69
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   99.79: real time  100.66
 BZINTS: Fermi energy:  4.130038;140.000000 electrons
         Band energy:-859.284120;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.291   8.198
  2        2.030   5.876   0.291   8.198
  3        2.030   5.876   0.291   8.198
  4        2.030   5.876   0.291   8.198
  5        0.357   0.574   4.904   5.835
  6        0.357   0.574   4.904   5.835
  7        0.356   0.574   4.905   5.836
  8        0.356   0.574   4.904   5.835
  9        1.567   3.481   0.000   5.048
 10        1.567   3.480   0.000   5.047
 11        1.567   3.480   0.000   5.047
 12        1.567   3.481   0.000   5.048
 13        1.566   3.478   0.000   5.043
 14        1.566   3.478   0.000   5.044
 15        1.566   3.478   0.000   5.044
 16        1.566   3.478   0.000   5.044
 17        1.566   3.478   0.000   5.043
 18        1.566   3.478   0.000   5.043
 19        1.566   3.478   0.000   5.044
 20        1.566   3.478   0.000   5.044
------------------------------------------------
tot       28.344  67.544  20.783 116.671
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.003   0.001   0.498   0.502
  6        0.011   0.019   2.387   2.417
  7        0.000   0.002   0.025   0.027
  8       -0.007  -0.013  -1.538  -1.559
  9        0.000   0.010   0.000   0.010
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.010   0.000   0.010
 13       -0.000  -0.013   0.000  -0.014
 14       -0.000  -0.015   0.000  -0.016
 15        0.001   0.031   0.000   0.032
 16        0.001   0.029   0.000   0.030
 17       -0.000  -0.013   0.000  -0.014
 18       -0.000  -0.015   0.000  -0.016
 19        0.001   0.031   0.000   0.032
 20        0.001   0.029   0.000   0.030
------------------------------------------------
tot        0.011   0.105   1.376   1.492
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.005   0.744   0.753
  6        0.002   0.004   0.464   0.471
  7       -0.001   0.001  -0.137  -0.137
  8       -0.009  -0.015  -1.953  -1.978
  9       -0.000  -0.017   0.000  -0.017
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12       -0.000  -0.017   0.000  -0.017
 13       -0.001  -0.021   0.000  -0.022
 14       -0.001  -0.023   0.000  -0.024
 15        0.000   0.011   0.000   0.011
 16        0.000   0.011   0.000   0.012
 17       -0.001  -0.021   0.000  -0.022
 18       -0.001  -0.023   0.000  -0.024
 19        0.000   0.011   0.000   0.011
 20        0.000   0.011   0.000   0.012
------------------------------------------------
tot       -0.007  -0.071  -0.885  -0.963
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.011   0.019   2.367   2.397
  6        0.003   0.003   0.715   0.721
  7       -0.012  -0.021  -2.498  -2.531
  8        0.002   0.005   0.324   0.330
  9        0.000   0.012   0.000   0.013
 10        0.000  -0.001   0.000  -0.001
 11        0.000  -0.001   0.000  -0.001
 12        0.000   0.012   0.000   0.013
 13       -0.001  -0.023   0.000  -0.024
 14       -0.001  -0.020   0.000  -0.020
 15        0.001   0.031   0.000   0.031
 16        0.001   0.033   0.000   0.033
 17       -0.001  -0.023   0.000  -0.024
 18       -0.001  -0.020   0.000  -0.020
 19        0.001   0.031   0.000   0.031
 20        0.001   0.033   0.000   0.033
------------------------------------------------
tot        0.007   0.070   0.910   0.987
 
    CHARGE:  cpu time    6.94: real time    6.97
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time  108.39: real time  109.31

 eigenvalue-minimisations  : 15624
 total energy-change (2. order) :-0.2984999E-04  (-0.7897014E-05)
 number of electron     140.0000002 magnetization       1.5623301     -1.0043454      1.0375841
 augmentation part       30.7559556 magnetization       1.0691216     -0.6889521      0.7087788

 Broyden mixing:
  rms(total) = 0.37737E-01    rms(broyden)= 0.37737E-01
  rms(prec ) = 0.38324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2032
 11.8321  5.8960  5.8960  3.2889  2.3586  2.3586  1.5075  1.5075  0.9543  0.9543
  0.9814  0.9814  0.8625  0.8625  0.6632  0.6632  0.5277  0.5277  0.5030  0.5030
  0.4311  0.4311  0.3974  0.3974  0.3880  0.3880  0.3352  0.1512  0.1512  0.0722
  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.35729990
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.07738812
  PAW double counting   =     11395.49207867   -11362.71345000
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.28411973
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43137553 eV

  energy without entropy =     -148.43137553  energy(sigma->0) =     -148.43137553


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.86
     EDDAV:  cpu time   99.80: real time  100.29
 BZINTS: Fermi energy:  4.128560;140.000000 electrons
         Band energy:-859.140492;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.90: real time    6.93
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time  108.31: real time  108.85

 eigenvalue-minimisations  : 15624
 total energy-change (2. order) :-0.1365422E-04  (-0.7896356E-05)
 number of electron     140.0000002 magnetization       1.5618458     -1.0051364      1.0370640
 augmentation part       30.7565998 magnetization       1.0689664     -0.6896704      0.7077793

 Broyden mixing:
  rms(total) = 0.18033E-01    rms(broyden)= 0.18033E-01
  rms(prec ) = 0.18341E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2104
 12.1438  5.9617  5.9413  3.4464  2.4293  2.4293  1.5307  1.5307  0.9546  0.9546
  0.9740  0.9740  0.8713  0.8713  0.7191  0.7191  0.6034  0.6034  0.4945  0.4945
  0.4839  0.4283  0.4283  0.3974  0.3974  0.3892  0.3892  0.3352  0.1512  0.1512
  0.0722  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313  0.1391  0.1440
  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.50918576
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.09218802
  PAW double counting   =     11397.91954011   -11365.14746765
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.14049233
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43138918 eV

  energy without entropy =     -148.43138918  energy(sigma->0) =     -148.43138918


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   89.40: real time   89.98
 BZINTS: Fermi energy:  4.126732;140.000000 electrons
         Band energy:-859.103459;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.91: real time    6.98
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   97.92: real time   98.57

 eigenvalue-minimisations  : 13528
 total energy-change (2. order) : 0.2436262E-05  (-0.1969317E-05)
 number of electron     140.0000002 magnetization       1.5617135     -1.0055082      1.0368151
 augmentation part       30.7567643 magnetization       1.0689588     -0.6899338      0.7073891

 Broyden mixing:
  rms(total) = 0.12892E-01    rms(broyden)= 0.12892E-01
  rms(prec ) = 0.13091E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2102
 12.3995  6.2780  5.5951  3.5455  2.5120  2.5120  1.5605  1.5605  0.9531  0.9531
  0.9750  0.9750  0.8704  0.8704  0.7863  0.7863  0.6282  0.6282  0.5077  0.5077
  0.4814  0.4553  0.3974  0.3974  0.4258  0.4258  0.3878  0.3878  0.3352  0.1512
  0.1512  0.0722  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313  0.1391
  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.54571839
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.09475769
  PAW double counting   =     11398.59039906   -11365.82139441
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.10345948
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43138675 eV

  energy without entropy =     -148.43138675  energy(sigma->0) =     -148.43138675


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   94.15: real time   95.08
 BZINTS: Fermi energy:  4.125034;140.000000 electrons
         Band energy:-859.087574;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.96: real time    6.96
    MIXING:  cpu time    0.10: real time    0.10
    --------------------------------------------
      LOOP:  cpu time  102.73: real time  103.66

 eigenvalue-minimisations  : 14528
 total energy-change (2. order) : 0.2894788E-05  (-0.5216237E-06)
 number of electron     140.0000002 magnetization       1.5616421     -1.0060979      1.0365478
 augmentation part       30.7568987 magnetization       1.0688387     -0.6904418      0.7071937

 Broyden mixing:
  rms(total) = 0.96921E-02    rms(broyden)= 0.96921E-02
  rms(prec ) = 0.98568E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2395
 13.0568  6.2958  5.4491  4.0722  2.5727  2.5727  1.6424  1.6424  1.0630  1.0630
  0.9857  0.9857  0.9553  0.9553  0.8289  0.8289  0.6584  0.6584  0.5903  0.5014
  0.5014  0.4649  0.4649  0.3974  0.3974  0.4243  0.4243  0.3888  0.3888  0.3352
  0.1512  0.1512  0.0722  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244  0.1313
  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.56204094
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.09571853
  PAW double counting   =     11398.96479611   -11366.19631211
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.08757430
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43138385 eV

  energy without entropy =     -148.43138385  energy(sigma->0) =     -148.43138385


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   97.38: real time   98.09
 BZINTS: Fermi energy:  4.123500;140.000000 electrons
         Band energy:-859.061281;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.91: real time    6.96
    MIXING:  cpu time    0.09: real time    0.10
    --------------------------------------------
      LOOP:  cpu time  105.91: real time  106.66

 eigenvalue-minimisations  : 15128
 total energy-change (2. order) : 0.6846815E-05  (-0.7304374E-06)
 number of electron     140.0000002 magnetization       1.5616439     -1.0064644      1.0364076
 augmentation part       30.7571353 magnetization       1.0688239     -0.6907681      0.7073272

 Broyden mixing:
  rms(total) = 0.51746E-02    rms(broyden)= 0.51746E-02
  rms(prec ) = 0.52888E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2554
 13.7056  6.1425  5.6136  4.3915  2.5495  2.5495  1.7502  1.6044  1.2248  1.2248
  0.9993  0.9993  0.9558  0.9558  0.7980  0.7980  0.6758  0.6758  0.5984  0.5984
  0.4948  0.4948  0.4717  0.4717  0.3974  0.3974  0.4262  0.4262  0.3887  0.3887
  0.3352  0.1512  0.1512  0.0722  0.1661  0.1668  0.1062  0.1166  0.1166  0.1244
  0.1313  0.1391  0.1440  0.1462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.58997365
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.09845328
  PAW double counting   =     11399.52091588   -11366.75352122
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.06128060
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43137700 eV

  energy without entropy =     -148.43137700  energy(sigma->0) =     -148.43137700


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   85.86: real time   86.47
 BZINTS: Fermi energy:  4.122057;140.000000 electrons
         Band energy:-859.038788;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.292   8.198
  2        2.030   5.876   0.292   8.198
  3        2.030   5.876   0.292   8.198
  4        2.030   5.876   0.292   8.198
  5        0.357   0.574   4.906   5.837
  6        0.357   0.574   4.906   5.837
  7        0.357   0.574   4.906   5.837
  8        0.356   0.574   4.906   5.837
  9        1.567   3.480   0.000   5.047
 10        1.567   3.479   0.000   5.046
 11        1.567   3.479   0.000   5.046
 12        1.567   3.480   0.000   5.047
 13        1.566   3.477   0.000   5.043
 14        1.566   3.477   0.000   5.043
 15        1.566   3.477   0.000   5.043
 16        1.566   3.477   0.000   5.043
 17        1.566   3.477   0.000   5.043
 18        1.566   3.477   0.000   5.043
 19        1.566   3.477   0.000   5.043
 20        1.566   3.477   0.000   5.043
------------------------------------------------
tot       28.344  67.534  20.791 116.670
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.003   0.001   0.497   0.501
  6        0.011   0.019   2.387   2.417
  7        0.000   0.002   0.025   0.027
  8       -0.007  -0.013  -1.538  -1.559
  9        0.000   0.010   0.000   0.011
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.010   0.000   0.011
 13       -0.000  -0.013   0.000  -0.014
 14       -0.000  -0.015   0.000  -0.016
 15        0.001   0.031   0.000   0.032
 16        0.001   0.029   0.000   0.030
 17       -0.000  -0.013   0.000  -0.014
 18       -0.000  -0.015   0.000  -0.016
 19        0.001   0.031   0.000   0.032
 20        0.001   0.029   0.000   0.030
------------------------------------------------
tot        0.011   0.105   1.374   1.491
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.005   0.744   0.753
  6        0.002   0.004   0.464   0.471
  7       -0.001   0.001  -0.137  -0.137
  8       -0.009  -0.015  -1.953  -1.977
  9       -0.000  -0.017   0.000  -0.017
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12       -0.000  -0.017   0.000  -0.017
 13       -0.001  -0.021   0.000  -0.022
 14       -0.001  -0.023   0.000  -0.024
 15        0.000   0.011   0.000   0.011
 16        0.000   0.011   0.000   0.012
 17       -0.001  -0.021   0.000  -0.022
 18       -0.001  -0.023   0.000  -0.024
 19        0.000   0.011   0.000   0.011
 20        0.000   0.011   0.000   0.012
------------------------------------------------
tot       -0.007  -0.072  -0.885  -0.963
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.011   0.019   2.367   2.397
  6        0.003   0.003   0.714   0.720
  7       -0.012  -0.021  -2.498  -2.531
  8        0.002   0.005   0.324   0.331
  9        0.000   0.012   0.000   0.013
 10        0.000  -0.001   0.000  -0.001
 11        0.000  -0.001   0.000  -0.001
 12        0.000   0.012   0.000   0.013
 13       -0.001  -0.023   0.000  -0.024
 14       -0.001  -0.020   0.000  -0.020
 15        0.001   0.031   0.000   0.032
 16        0.001   0.033   0.000   0.034
 17       -0.001  -0.023   0.000  -0.024
 18       -0.001  -0.020   0.000  -0.020
 19        0.001   0.031   0.000   0.032
 20        0.001   0.033   0.000   0.034
------------------------------------------------
tot        0.007   0.070   0.910   0.987
 
    CHARGE:  cpu time    6.97: real time    7.02
    MIXING:  cpu time    0.10: real time    0.10
    --------------------------------------------
      LOOP:  cpu time   94.51: real time   95.17

 eigenvalue-minimisations  : 12800
 total energy-change (2. order) : 0.5221503E-05  (-0.1147072E-05)
 number of electron     140.0000002 magnetization       1.5614482     -1.0066661      1.0361577
 augmentation part       30.7573070 magnetization       1.0686385     -0.6910240      0.7071568

 Broyden mixing:
  rms(total) = 0.22293E-02    rms(broyden)= 0.22292E-02
  rms(prec ) = 0.23029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9348
  5.5061  3.9455  3.3343  2.3899  2.3899  2.2765  1.9005  1.3443  1.3443  0.8813
  0.8813  0.8404  0.8404  0.8365  0.7194  0.7194  0.6186  0.6186  0.5064  0.5064
  0.4742  0.4742  0.4882  0.4184  0.4184  0.3882  0.3882  0.3177  0.2315  0.0725
  0.1686  0.1098  0.1167  0.1167  0.1246  0.1246  0.1315  0.1463  0.1437  0.1391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.61390038
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10104164
  PAW double counting   =     11399.88738762   -11367.12114210
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.03878836
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43137178 eV

  energy without entropy =     -148.43137178  energy(sigma->0) =     -148.43137178


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




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


    POTLOK:  cpu time    0.69: real time    0.69
    SETDIJ:  cpu time    0.86: real time    0.86
     EDDAV:  cpu time   81.92: real time   82.59
 BZINTS: Fermi energy:  4.120687;140.000000 electrons
         Band energy:-859.019553;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.95: real time    7.00
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time   90.51: real time   91.23

 eigenvalue-minimisations  : 12104
 total energy-change (2. order) : 0.4855872E-05  (-0.6225577E-06)
 number of electron     140.0000002 magnetization       1.5615380     -1.0066458      1.0361954
 augmentation part       30.7573194 magnetization       1.0687573     -0.6909626      0.7072243

 Broyden mixing:
  rms(total) = 0.77581E-03    rms(broyden)= 0.77575E-03
  rms(prec ) = 0.92964E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9340
  5.4177  3.9922  3.2708  2.2516  2.2516  2.2801  2.2801  1.4187  1.4187  0.9375
  0.9375  0.8886  0.8886  0.7562  0.7562  0.7249  0.6292  0.6292  0.5953  0.5042
  0.5042  0.4737  0.4737  0.4223  0.4223  0.4440  0.3886  0.3886  0.3084  0.2520
  0.0725  0.1679  0.1166  0.1166  0.1129  0.1162  0.1241  0.1318  0.1463  0.1391
  0.1439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63256886
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10135590
  PAW double counting   =     11400.07957840   -11367.31420925
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.01955308
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136693 eV

  energy without entropy =     -148.43136693  energy(sigma->0) =     -148.43136693


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   84.05: real time   85.00
 BZINTS: Fermi energy:  4.119405;140.000000 electrons
         Band energy:-859.018829;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.92: real time    7.11
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   92.57: real time   93.72

 eigenvalue-minimisations  : 12448
 total energy-change (2. order) :-0.1649459E-06  (-0.2727098E-06)
 number of electron     140.0000002 magnetization       1.5616275     -1.0066547      1.0362277
 augmentation part       30.7572949 magnetization       1.0688828     -0.6909469      0.7072467

 Broyden mixing:
  rms(total) = 0.56335E-03    rms(broyden)= 0.56333E-03
  rms(prec ) = 0.67645E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9359
  5.2512  4.1842  3.2634  2.2835  2.2835  2.3465  2.3465  1.3923  1.3923  1.1074
  1.1074  0.8845  0.8845  0.7513  0.7513  0.7235  0.6033  0.6033  0.5691  0.5691
  0.4959  0.4959  0.5050  0.5050  0.4210  0.4210  0.4512  0.3881  0.3881  0.2898
  0.2614  0.0725  0.1678  0.1121  0.1166  0.1166  0.1177  0.1241  0.1319  0.1463
  0.1391  0.1439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63340049
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10189939
  PAW double counting   =     11400.07771461   -11367.31278184
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.01882866
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136709 eV

  energy without entropy =     -148.43136709  energy(sigma->0) =     -148.43136709


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   82.12: real time   82.93
 BZINTS: Fermi energy:  4.118249;140.000000 electrons
         Band energy:-859.020169;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.99: real time    7.02
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   90.73: real time   91.57

 eigenvalue-minimisations  : 12064
 total energy-change (2. order) : 0.1927424E-06  (-0.3531945E-06)
 number of electron     140.0000002 magnetization       1.5617208     -1.0066575      1.0362618
 augmentation part       30.7572771 magnetization       1.0690034     -0.6909191      0.7072739

 Broyden mixing:
  rms(total) = 0.41243E-03    rms(broyden)= 0.41242E-03
  rms(prec ) = 0.47446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9462
  4.7763  4.7763  3.2240  2.4781  2.4781  2.3422  2.3422  1.4044  1.4044  1.1969
  1.1969  0.8758  0.8758  0.8473  0.7201  0.7201  0.6516  0.6516  0.5992  0.5992
  0.5837  0.5051  0.5051  0.4669  0.4669  0.4201  0.4201  0.4333  0.3885  0.3885
  0.3179  0.2400  0.0725  0.1679  0.1121  0.1166  0.1166  0.1183  0.1241  0.1318
  0.1462  0.1391  0.1439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63250985
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10232960
  PAW double counting   =     11400.07356675   -11367.30861377
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02016949
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136690 eV

  energy without entropy =     -148.43136690  energy(sigma->0) =     -148.43136690


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time   81.32: real time   82.02
 BZINTS: Fermi energy:  4.117225;140.000000 electrons
         Band energy:-859.022607;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.92: real time    6.95
    MIXING:  cpu time    0.09: real time    0.10
    --------------------------------------------
      LOOP:  cpu time   89.88: real time   90.60

 eigenvalue-minimisations  : 11864
 total energy-change (2. order) : 0.1339098E-06  (-0.4490456E-06)
 number of electron     140.0000002 magnetization       1.5617802     -1.0066618      1.0362805
 augmentation part       30.7572858 magnetization       1.0690689     -0.6909154      0.7073090

 Broyden mixing:
  rms(total) = 0.28515E-03    rms(broyden)= 0.28513E-03
  rms(prec ) = 0.30671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9599
  4.8825  4.8825  3.1443  2.7033  2.7033  2.3001  2.3001  1.4632  1.4632  1.3173
  1.0809  1.0809  0.8965  0.8965  0.7264  0.7264  0.7308  0.7308  0.6163  0.6163
  0.5006  0.5006  0.5256  0.5256  0.4861  0.4861  0.4207  0.4207  0.3901  0.3901
  0.3796  0.3173  0.2402  0.0725  0.1679  0.1118  0.1167  0.1167  0.1183  0.1241
  0.1317  0.1462  0.1391  0.1439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63057955
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10269062
  PAW double counting   =     11400.07110380   -11367.30600426
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02260725
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136677 eV

  energy without entropy =     -148.43136677  energy(sigma->0) =     -148.43136677


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.83: real time    0.83
     EDDAV:  cpu time   81.22: real time   81.82
 BZINTS: Fermi energy:  4.116296;140.000000 electrons
         Band energy:-859.024075;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.292   8.198
  2        2.030   5.876   0.292   8.198
  3        2.030   5.876   0.292   8.198
  4        2.030   5.876   0.292   8.198
  5        0.357   0.574   4.906   5.837
  6        0.357   0.574   4.906   5.837
  7        0.357   0.574   4.906   5.837
  8        0.356   0.574   4.906   5.837
  9        1.567   3.480   0.000   5.047
 10        1.567   3.479   0.000   5.046
 11        1.567   3.479   0.000   5.046
 12        1.567   3.480   0.000   5.047
 13        1.566   3.477   0.000   5.043
 14        1.566   3.477   0.000   5.043
 15        1.566   3.477   0.000   5.043
 16        1.566   3.477   0.000   5.043
 17        1.566   3.477   0.000   5.043
 18        1.566   3.477   0.000   5.043
 19        1.566   3.477   0.000   5.043
 20        1.566   3.477   0.000   5.043
------------------------------------------------
tot       28.344  67.534  20.792 116.669
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.003   0.001   0.497   0.501
  6        0.011   0.019   2.387   2.417
  7        0.000   0.002   0.025   0.027
  8       -0.007  -0.013  -1.538  -1.559
  9        0.000   0.010   0.000   0.011
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.010   0.000   0.011
 13       -0.000  -0.013   0.000  -0.014
 14       -0.000  -0.015   0.000  -0.016
 15        0.001   0.031   0.000   0.032
 16        0.001   0.029   0.000   0.030
 17       -0.000  -0.013   0.000  -0.014
 18       -0.000  -0.015   0.000  -0.016
 19        0.001   0.031   0.000   0.032
 20        0.001   0.029   0.000   0.030
------------------------------------------------
tot        0.011   0.105   1.374   1.491
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.005   0.744   0.753
  6        0.002   0.004   0.464   0.471
  7       -0.001   0.001  -0.137  -0.137
  8       -0.009  -0.015  -1.953  -1.977
  9       -0.000  -0.017   0.000  -0.017
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12       -0.000  -0.017   0.000  -0.017
 13       -0.001  -0.021   0.000  -0.022
 14       -0.001  -0.023   0.000  -0.024
 15        0.000   0.011   0.000   0.011
 16        0.000   0.011   0.000   0.012
 17       -0.001  -0.021   0.000  -0.022
 18       -0.001  -0.023   0.000  -0.024
 19        0.000   0.011   0.000   0.011
 20        0.000   0.011   0.000   0.012
------------------------------------------------
tot       -0.007  -0.072  -0.885  -0.963
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.011   0.019   2.367   2.397
  6        0.003   0.003   0.713   0.720
  7       -0.012  -0.021  -2.498  -2.531
  8        0.002   0.005   0.324   0.331
  9        0.000   0.012   0.000   0.013
 10        0.000  -0.001   0.000  -0.001
 11        0.000  -0.001   0.000  -0.001
 12        0.000   0.012   0.000   0.013
 13       -0.001  -0.023   0.000  -0.024
 14       -0.001  -0.020   0.000  -0.020
 15        0.001   0.031   0.000   0.032
 16        0.001   0.033   0.000   0.034
 17       -0.001  -0.023   0.000  -0.024
 18       -0.001  -0.020   0.000  -0.020
 19        0.001   0.031   0.000   0.032
 20        0.001   0.033   0.000   0.034
------------------------------------------------
tot        0.007   0.070   0.910   0.987
 
    CHARGE:  cpu time    7.00: real time    7.03
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   89.88: real time   90.50

 eigenvalue-minimisations  : 11856
 total energy-change (2. order) : 0.6041790E-07  (-0.2064567E-06)
 number of electron     140.0000002 magnetization       1.5618747     -1.0066400      1.0363153
 augmentation part       30.7572983 magnetization       1.0691620     -0.6908948      0.7073578

 Broyden mixing:
  rms(total) = 0.19700E-03    rms(broyden)= 0.19699E-03
  rms(prec ) = 0.20507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8697
  4.2636  3.5175  2.5670  2.5670  2.4861  2.0143  1.9281  1.7822  0.9182  0.9182
  0.8974  0.8974  0.7379  0.7379  0.5089  0.5089  0.5551  0.5551  0.5546  0.5114
  0.5114  0.4700  0.4700  0.4267  0.4267  0.4308  0.3984  0.3705  0.2794  0.0910
  0.1975  0.1149  0.1780  0.1672  0.1565  0.1216  0.1293  0.1430  0.1379  0.1392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.62956107
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10301361
  PAW double counting   =     11400.07108688   -11367.30586079
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02407522
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136670 eV

  energy without entropy =     -148.43136670  energy(sigma->0) =     -148.43136670


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   89.87: real time   90.47
 BZINTS: Fermi energy:  4.115465;140.000000 electrons
         Band energy:-859.023507;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.97: real time    7.00
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time   98.45: real time   99.08

 eigenvalue-minimisations  : 13664
 total energy-change (2. order) :-0.4115907E-07  (-0.3357182E-07)
 number of electron     140.0000002 magnetization       1.5618424     -1.0066717      1.0362860
 augmentation part       30.7572838 magnetization       1.0691303     -0.6909121      0.7073141

 Broyden mixing:
  rms(total) = 0.14455E-03    rms(broyden)= 0.14454E-03
  rms(prec ) = 0.17446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8886
  4.4756  3.3224  2.6037  2.5314  2.5314  1.9766  1.9766  1.8709  1.1827  1.1827
  0.9147  0.9147  0.8349  0.8349  0.6399  0.6399  0.6177  0.5401  0.5401  0.5077
  0.5077  0.4798  0.4657  0.4657  0.4258  0.4258  0.4119  0.3901  0.3688  0.0893
  0.2792  0.1146  0.1938  0.1781  0.1214  0.1657  0.1564  0.1296  0.1429  0.1408
  0.1391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63053192
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10355036
  PAW double counting   =     11400.07251731   -11367.30742522
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02350708
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136675 eV

  energy without entropy =     -148.43136675  energy(sigma->0) =     -148.43136675


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   86.62: real time   87.56
 BZINTS: Fermi energy:  4.114727;140.000000 electrons
         Band energy:-859.021763;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.91: real time    7.06
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   95.15: real time   96.23

 eigenvalue-minimisations  : 12968
 total energy-change (2. order) : 0.2098767E-06  (-0.1491774E-07)
 number of electron     140.0000002 magnetization       1.5618384     -1.0066813      1.0362803
 augmentation part       30.7572774 magnetization       1.0691082     -0.6909254      0.7073102

 Broyden mixing:
  rms(total) = 0.85577E-04    rms(broyden)= 0.85573E-04
  rms(prec ) = 0.10364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8875
  4.3936  3.3955  2.7028  2.5024  2.5024  2.1247  1.9704  1.9008  1.2385  1.2385
  0.9484  0.9484  0.7872  0.7872  0.6849  0.6849  0.6207  0.5399  0.5399  0.5031
  0.5031  0.4863  0.4863  0.4264  0.4264  0.4343  0.4343  0.4073  0.4073  0.3689
  0.2899  0.0897  0.2028  0.1866  0.1147  0.1655  0.1568  0.1215  0.1294  0.1430
  0.1408  0.1392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63241721
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10367764
  PAW double counting   =     11400.07189894   -11367.30679302
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02176272
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136654 eV

  energy without entropy =     -148.43136654  energy(sigma->0) =     -148.43136654


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




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


    POTLOK:  cpu time    0.67: real time    0.69
    SETDIJ:  cpu time    0.84: real time    0.85
     EDDAV:  cpu time   81.67: real time   82.34
 BZINTS: Fermi energy:  4.114083;140.000000 electrons
         Band energy:-859.022065;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.93: real time    6.94
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time   90.20: real time   90.91

 eigenvalue-minimisations  : 11952
 total energy-change (2. order) :-0.3387765E-07  (-0.1148413E-07)
 number of electron     140.0000002 magnetization       1.5618372     -1.0066895      1.0362771
 augmentation part       30.7572794 magnetization       1.0690998     -0.6909435      0.7073177

 Broyden mixing:
  rms(total) = 0.70452E-04    rms(broyden)= 0.70449E-04
  rms(prec ) = 0.82142E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8965
  4.2963  3.6703  2.5771  2.5395  2.5395  2.2088  2.0509  1.8817  1.2412  1.2412
  1.0207  1.0207  0.7883  0.7883  0.6625  0.6625  0.6933  0.6933  0.6430  0.5304
  0.5304  0.5022  0.5022  0.4706  0.4706  0.4243  0.4243  0.4388  0.4214  0.3878
  0.3683  0.2762  0.0886  0.1998  0.1895  0.1145  0.1219  0.1668  0.1297  0.1499
  0.1431  0.1387  0.1401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63219298
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10369339
  PAW double counting   =     11400.07367996   -11367.30851196
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02206482
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136657 eV

  energy without entropy =     -148.43136657  energy(sigma->0) =     -148.43136657


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   78.22: real time   79.53
 BZINTS: Fermi energy:  4.113525;140.000000 electrons
         Band energy:-859.022877;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.93: real time    6.97
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   86.77: real time   88.11

 eigenvalue-minimisations  : 11232
 total energy-change (2. order) : 0.1222702E-09  (-0.2064755E-07)
 number of electron     140.0000002 magnetization       1.5618352     -1.0066963      1.0362726
 augmentation part       30.7572828 magnetization       1.0690964     -0.6909527      0.7073118

 Broyden mixing:
  rms(total) = 0.52711E-04    rms(broyden)= 0.52706E-04
  rms(prec ) = 0.62678E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9040
  4.1093  4.1093  2.6592  2.6592  2.2467  2.2467  2.1805  1.8477  1.5671  1.1044
  1.1044  0.9246  0.8610  0.8610  0.7811  0.7811  0.6695  0.6539  0.6539  0.5498
  0.5498  0.5022  0.5022  0.4708  0.4708  0.4243  0.4243  0.4472  0.4242  0.3895
  0.3895  0.3681  0.2750  0.0868  0.1874  0.1903  0.1145  0.1669  0.1222  0.1300
  0.1477  0.1383  0.1402  0.1431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63146781
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10370497
  PAW double counting   =     11400.07693857   -11367.31169479
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02287736
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136657 eV

  energy without entropy =     -148.43136657  energy(sigma->0) =     -148.43136657


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   76.80: real time   77.81
 BZINTS: Fermi energy:  4.113039;140.000000 electrons
         Band energy:-859.023382;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.292   8.198
  2        2.030   5.876   0.292   8.198
  3        2.030   5.876   0.292   8.198
  4        2.030   5.876   0.292   8.198
  5        0.357   0.574   4.906   5.837
  6        0.357   0.574   4.906   5.837
  7        0.357   0.574   4.906   5.837
  8        0.356   0.574   4.906   5.837
  9        1.567   3.480   0.000   5.047
 10        1.567   3.479   0.000   5.046
 11        1.567   3.479   0.000   5.046
 12        1.567   3.480   0.000   5.047
 13        1.566   3.477   0.000   5.043
 14        1.566   3.477   0.000   5.042
 15        1.566   3.477   0.000   5.043
 16        1.566   3.477   0.000   5.043
 17        1.566   3.477   0.000   5.043
 18        1.566   3.477   0.000   5.042
 19        1.566   3.477   0.000   5.043
 20        1.566   3.477   0.000   5.043
------------------------------------------------
tot       28.344  67.534  20.792 116.669
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.003   0.001   0.497   0.501
  6        0.011   0.019   2.387   2.417
  7        0.000   0.002   0.025   0.027
  8       -0.007  -0.013  -1.538  -1.559
  9        0.000   0.010   0.000   0.011
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.010   0.000   0.011
 13       -0.000  -0.013   0.000  -0.014
 14       -0.000  -0.015   0.000  -0.016
 15        0.001   0.031   0.000   0.032
 16        0.001   0.029   0.000   0.030
 17       -0.000  -0.013   0.000  -0.014
 18       -0.000  -0.015   0.000  -0.016
 19        0.001   0.031   0.000   0.032
 20        0.001   0.029   0.000   0.030
------------------------------------------------
tot        0.011   0.105   1.374   1.491
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.005   0.744   0.753
  6        0.002   0.004   0.464   0.471
  7       -0.001   0.001  -0.137  -0.137
  8       -0.009  -0.015  -1.953  -1.977
  9       -0.000  -0.017   0.000  -0.017
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12       -0.000  -0.017   0.000  -0.017
 13       -0.001  -0.021   0.000  -0.022
 14       -0.001  -0.023   0.000  -0.024
 15        0.000   0.011   0.000   0.011
 16        0.000   0.011   0.000   0.012
 17       -0.001  -0.021   0.000  -0.022
 18       -0.001  -0.023   0.000  -0.024
 19        0.000   0.011   0.000   0.011
 20        0.000   0.011   0.000   0.012
------------------------------------------------
tot       -0.007  -0.072  -0.885  -0.963
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.011   0.019   2.367   2.397
  6        0.003   0.003   0.713   0.720
  7       -0.012  -0.021  -2.498  -2.531
  8        0.002   0.005   0.324   0.331
  9        0.000   0.012   0.000   0.013
 10        0.000  -0.001   0.000  -0.001
 11        0.000  -0.001   0.000  -0.001
 12        0.000   0.012   0.000   0.013
 13       -0.001  -0.023   0.000  -0.024
 14       -0.001  -0.020   0.000  -0.020
 15        0.001   0.031   0.000   0.032
 16        0.001   0.033   0.000   0.034
 17       -0.001  -0.023   0.000  -0.024
 18       -0.001  -0.020   0.000  -0.020
 19        0.001   0.031   0.000   0.032
 20        0.001   0.033   0.000   0.034
------------------------------------------------
tot        0.007   0.070   0.910   0.987
 
    CHARGE:  cpu time    6.95: real time    6.98
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time   85.42: real time   86.46

 eigenvalue-minimisations  : 11016
 total energy-change (2. order) : 0.5683401E-07  (-0.3345260E-07)
 number of electron     140.0000002 magnetization       1.5618269     -1.0067091      1.0362621
 augmentation part       30.7572866 magnetization       1.0690978     -0.6909688      0.7072970

 Broyden mixing:
  rms(total) = 0.35612E-04    rms(broyden)= 0.35601E-04
  rms(prec ) = 0.43763E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8579
  3.7062  3.0980  2.9388  2.5583  2.2390  2.2390  1.7756  1.6525  0.9652  0.9652
  0.9433  0.7195  0.7195  0.7452  0.7452  0.5021  0.5021  0.5266  0.5266  0.1203
  0.1306  0.1700  0.1389  0.1434  0.1434  0.2173  0.2173  0.2120  0.2265  0.5206
  0.4697  0.4697  0.4188  0.4188  0.3641  0.3641  0.3238  0.4065  0.4065  0.3671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63102933
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10372411
  PAW double counting   =     11400.07908812   -11367.31379756
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02338170
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136651 eV

  energy without entropy =     -148.43136651  energy(sigma->0) =     -148.43136651


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




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


    POTLOK:  cpu time    0.70: real time    0.70
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time   81.90: real time   82.56
 BZINTS: Fermi energy:  4.112626;140.000000 electrons
         Band energy:-859.023554;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.92: real time    6.96
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time   90.47: real time   91.18

 eigenvalue-minimisations  : 12000
 total energy-change (2. order) :-0.5277820E-07  (-0.1332548E-07)
 number of electron     140.0000002 magnetization       1.5618276     -1.0067073      1.0362610
 augmentation part       30.7572918 magnetization       1.0690967     -0.6909625      0.7072910

 Broyden mixing:
  rms(total) = 0.25568E-04    rms(broyden)= 0.25564E-04
  rms(prec ) = 0.28605E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8603
  3.7058  3.1713  2.8891  2.5849  2.1375  2.1375  1.7538  1.4972  1.4972  1.1051
  0.8800  0.8800  0.6864  0.6864  0.7395  0.7395  0.5409  0.4927  0.4927  0.5019
  0.5019  0.4655  0.4655  0.4244  0.4244  0.1205  0.1309  0.1699  0.1389  0.1425
  0.1441  0.2043  0.2043  0.2256  0.2206  0.2890  0.4280  0.3191  0.3826  0.3826
  0.3682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63093384
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10376418
  PAW double counting   =     11400.08121270   -11367.31588548
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02355397
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136657 eV

  energy without entropy =     -148.43136657  energy(sigma->0) =     -148.43136657


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time   79.72: real time   80.46
 BZINTS: Fermi energy:  4.112270;140.000000 electrons
         Band energy:-859.023422;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.94: real time    6.98
    MIXING:  cpu time    0.09: real time    0.12
    --------------------------------------------
      LOOP:  cpu time   88.27: real time   89.09

 eigenvalue-minimisations  : 11512
 total energy-change (2. order) : 0.9133430E-08  (-0.9046614E-09)
 number of electron     140.0000002 magnetization       1.5618294     -1.0067030      1.0362586
 augmentation part       30.7572879 magnetization       1.0691040     -0.6909579      0.7072916

 Broyden mixing:
  rms(total) = 0.19572E-04    rms(broyden)= 0.19571E-04
  rms(prec ) = 0.21076E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8754
  3.6787  3.2009  2.8913  2.6001  2.1432  2.1432  2.0091  1.7726  1.4691  1.4691
  0.9030  0.9030  0.7340  0.7340  0.7417  0.7417  0.5733  0.5733  0.4930  0.4930
  0.5285  0.4704  0.4704  0.4209  0.4209  0.4341  0.4341  0.3793  0.3508  0.3508
  0.3540  0.2288  0.2288  0.2055  0.2055  0.1205  0.1687  0.1687  0.1319  0.1389
  0.1423  0.1446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63106746
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10377864
  PAW double counting   =     11400.08034216   -11367.31502739
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02342237
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136656 eV

  energy without entropy =     -148.43136656  energy(sigma->0) =     -148.43136656


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.85: real time    0.85
     EDDAV:  cpu time   64.18: real time   64.87
 BZINTS: Fermi energy:  4.112094;140.000000 electrons
         Band energy:-859.023156;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    7.12: real time    7.15
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   72.92: real time   73.64

 eigenvalue-minimisations  :  8336
 total energy-change (2. order) :-0.8520317E-08  (-0.2063483E-09)
 number of electron     140.0000002 magnetization       1.5618276     -1.0067027      1.0362542
 augmentation part       30.7572886 magnetization       1.0690991     -0.6909574      0.7072874

 Broyden mixing:
  rms(total) = 0.12183E-04    rms(broyden)= 0.12182E-04
  rms(prec ) = 0.12920E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8872
  3.6734  3.1441  2.9660  2.5988  2.2064  2.2064  2.1002  1.7982  1.6309  1.3721
  1.3721  0.8002  0.8002  0.6770  0.6770  0.7447  0.7447  0.5836  0.5640  0.5640
  0.4917  0.4917  0.4710  0.4710  0.4224  0.4224  0.1206  0.2141  0.2141  0.1295
  0.1388  0.1427  0.1444  0.1676  0.1799  0.1991  0.2292  0.4457  0.4235  0.3340
  0.3340  0.3756  0.3633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63131883
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10379115
  PAW double counting   =     11400.07953350   -11367.31424648
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02315575
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136657 eV

  energy without entropy =     -148.43136657  energy(sigma->0) =     -148.43136657


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.83: real time    0.83
     EDDAV:  cpu time   59.63: real time   60.60
 BZINTS: Fermi energy:  4.112045;140.000000 electrons
         Band energy:-859.023183;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.91: real time    7.07
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   68.15: real time   69.28

 eigenvalue-minimisations  :  7432
 total energy-change (2. order) : 0.1160413E-07  (-0.1046238E-09)
 number of electron     140.0000002 magnetization       1.5618275     -1.0067020      1.0362514
 augmentation part       30.7572864 magnetization       1.0690998     -0.6909564      0.7072843

 Broyden mixing:
  rms(total) = 0.63862E-05    rms(broyden)= 0.63857E-05
  rms(prec ) = 0.72343E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8988
  3.6765  3.2116  2.9578  2.6605  2.2380  2.2380  2.2517  1.9397  1.6620  1.3902
  1.3902  0.8661  0.8661  0.7106  0.7106  0.7608  0.7608  0.6081  0.6081  0.5723
  0.5723  0.4934  0.4934  0.4647  0.4647  0.4202  0.4202  0.4482  0.4222  0.3364
  0.3364  0.3706  0.3415  0.2280  0.2280  0.2066  0.2066  0.1206  0.1722  0.1664
  0.1296  0.1389  0.1426  0.1445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63129197
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10379026
  PAW double counting   =     11400.07922036   -11367.31393217
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02318289
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136655 eV

  energy without entropy =     -148.43136655  energy(sigma->0) =     -148.43136655


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




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


    POTLOK:  cpu time    0.68: real time    0.68
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   51.38: real time   52.26
 BZINTS: Fermi energy:  4.112002;140.000000 electrons
         Band energy:-859.023244;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.292   8.198
  2        2.030   5.876   0.292   8.198
  3        2.030   5.876   0.292   8.198
  4        2.030   5.876   0.292   8.198
  5        0.357   0.574   4.906   5.837
  6        0.357   0.574   4.906   5.837
  7        0.357   0.574   4.906   5.837
  8        0.356   0.574   4.906   5.837
  9        1.567   3.480   0.000   5.047
 10        1.567   3.479   0.000   5.046
 11        1.567   3.479   0.000   5.046
 12        1.567   3.480   0.000   5.047
 13        1.566   3.477   0.000   5.043
 14        1.566   3.477   0.000   5.042
 15        1.566   3.477   0.000   5.043
 16        1.566   3.477   0.000   5.043
 17        1.566   3.477   0.000   5.043
 18        1.566   3.477   0.000   5.042
 19        1.566   3.477   0.000   5.043
 20        1.566   3.477   0.000   5.043
------------------------------------------------
tot       28.344  67.534  20.792 116.669
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.003   0.001   0.497   0.501
  6        0.011   0.019   2.387   2.417
  7        0.000   0.002   0.025   0.027
  8       -0.007  -0.013  -1.538  -1.559
  9        0.000   0.010   0.000   0.011
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.010   0.000   0.011
 13       -0.000  -0.013   0.000  -0.014
 14       -0.000  -0.015   0.000  -0.016
 15        0.001   0.031   0.000   0.032
 16        0.001   0.029   0.000   0.030
 17       -0.000  -0.013   0.000  -0.014
 18       -0.000  -0.015   0.000  -0.016
 19        0.001   0.031   0.000   0.032
 20        0.001   0.029   0.000   0.030
------------------------------------------------
tot        0.011   0.105   1.374   1.491
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.005   0.744   0.753
  6        0.002   0.004   0.464   0.471
  7       -0.001   0.001  -0.137  -0.137
  8       -0.009  -0.015  -1.953  -1.977
  9       -0.000  -0.017   0.000  -0.017
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12       -0.000  -0.017   0.000  -0.017
 13       -0.001  -0.021   0.000  -0.022
 14       -0.001  -0.023   0.000  -0.024
 15        0.000   0.011   0.000   0.011
 16        0.000   0.011   0.000   0.012
 17       -0.001  -0.021   0.000  -0.022
 18       -0.001  -0.023   0.000  -0.024
 19        0.000   0.011   0.000   0.011
 20        0.000   0.011   0.000   0.012
------------------------------------------------
tot       -0.007  -0.072  -0.885  -0.963
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.011   0.019   2.367   2.397
  6        0.003   0.003   0.714   0.720
  7       -0.012  -0.021  -2.498  -2.531
  8        0.002   0.005   0.324   0.331
  9        0.000   0.012   0.000   0.013
 10        0.000  -0.001   0.000  -0.001
 11        0.000  -0.001   0.000  -0.001
 12        0.000   0.012   0.000   0.013
 13       -0.001  -0.023   0.000  -0.024
 14       -0.001  -0.020   0.000  -0.020
 15        0.001   0.031   0.000   0.032
 16        0.001   0.033   0.000   0.034
 17       -0.001  -0.023   0.000  -0.024
 18       -0.001  -0.020   0.000  -0.020
 19        0.001   0.031   0.000   0.032
 20        0.001   0.033   0.000   0.034
------------------------------------------------
tot        0.007   0.070   0.910   0.987
 
    CHARGE:  cpu time    6.98: real time    7.08
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   60.03: real time   61.01

 eigenvalue-minimisations  :  5704
 total energy-change (2. order) :-0.6032991E-08  (-0.4067631E-10)
 number of electron     140.0000002 magnetization       1.5618288     -1.0067008      1.0362504
 augmentation part       30.7572868 magnetization       1.0691020     -0.6909557      0.7072828

 Broyden mixing:
  rms(total) = 0.66127E-05    rms(broyden)= 0.66123E-05
  rms(prec ) = 0.70942E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8861
  3.7190  3.1824  2.8704  2.6061  2.2852  2.0943  2.0943  1.6606  1.6255  1.0750
  0.8271  0.7086  0.7086  0.5951  0.5951  0.5954  0.5954  0.2154  0.2154  0.1825
  0.1825  0.1384  0.1428  0.1449  0.1665  0.5033  0.5033  0.5608  0.2430  0.2981
  0.2981  0.4221  0.4221  0.5084  0.4488  0.4488  0.4546  0.3312  0.4050  0.3714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63122773
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10378732
  PAW double counting   =     11400.07962765   -11367.31433998
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02324368
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136656 eV

  energy without entropy =     -148.43136656  energy(sigma->0) =     -148.43136656


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.82: real time    0.84
     EDDAV:  cpu time   50.45: real time   51.14
 BZINTS: Fermi energy:  4.111963;140.000000 electrons
         Band energy:-859.023301;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.98: real time    7.00
    MIXING:  cpu time    0.08: real time    0.08
    --------------------------------------------
      LOOP:  cpu time   59.01: real time   59.75

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.1001794E-07  (-0.1452361E-10)
 number of electron     140.0000002 magnetization       1.5618286     -1.0067003      1.0362494
 augmentation part       30.7572874 magnetization       1.0691018     -0.6909557      0.7072820

 Broyden mixing:
  rms(total) = 0.39333E-05    rms(broyden)= 0.39332E-05
  rms(prec ) = 0.45640E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8873
  3.7127  3.1698  2.8477  2.6900  2.1773  2.1773  2.1690  1.7138  1.6656  1.2369
  0.8273  0.7883  0.7883  0.6112  0.6112  0.6060  0.6060  0.2108  0.2108  0.1385
  0.1429  0.1446  0.1705  0.1821  0.1821  0.5000  0.5000  0.2268  0.5534  0.5180
  0.4845  0.4845  0.4185  0.4185  0.3278  0.3278  0.4533  0.2835  0.4084  0.3713
  0.3220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63117346
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10378629
  PAW double counting   =     11400.07966960   -11367.31437755
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02330129
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136655 eV

  energy without entropy =     -148.43136655  energy(sigma->0) =     -148.43136655


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   50.73: real time   51.06
 BZINTS: Fermi energy:  4.111929;140.000000 electrons
         Band energy:-859.023301;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.96: real time    6.99
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   59.29: real time   59.66

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.1067946E-08  (-0.4299505E-11)
 number of electron     140.0000002 magnetization       1.5618287     -1.0066994      1.0362482
 augmentation part       30.7572879 magnetization       1.0691017     -0.6909549      0.7072818

 Broyden mixing:
  rms(total) = 0.31700E-05    rms(broyden)= 0.31697E-05
  rms(prec ) = 0.33421E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8982
  3.8288  3.4512  2.7818  2.6638  2.5098  2.0124  2.0124  1.6790  1.6790  1.2390
  0.9069  0.9069  0.7838  0.7838  0.6969  0.6969  0.5904  0.5904  0.4998  0.4998
  0.5277  0.5277  0.4863  0.4863  0.2088  0.2088  0.1811  0.1811  0.1383  0.1421
  0.1446  0.1689  0.4198  0.4198  0.2442  0.2442  0.3169  0.3169  0.4517  0.4029
  0.3221  0.3719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63117619
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10378714
  PAW double counting   =     11400.07965258   -11367.31435850
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02330144
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136655 eV

  energy without entropy =     -148.43136655  energy(sigma->0) =     -148.43136655


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.85
     EDDAV:  cpu time   50.70: real time   51.21
 BZINTS: Fermi energy:  4.111898;140.000000 electrons
         Band energy:-859.023315;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    6.97: real time    7.00
    MIXING:  cpu time    0.09: real time    0.09
    --------------------------------------------
      LOOP:  cpu time   59.28: real time   59.84

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) : 0.1923723E-08  (-0.4623072E-11)
 number of electron     140.0000002 magnetization       1.5618288     -1.0066993      1.0362480
 augmentation part       30.7572872 magnetization       1.0691019     -0.6909541      0.7072812

 Broyden mixing:
  rms(total) = 0.24040E-05    rms(broyden)= 0.24039E-05
  rms(prec ) = 0.25414E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8904
  3.8896  3.4542  2.8004  2.6601  2.4824  1.9655  1.9655  1.8382  1.6016  1.1974
  0.9540  0.9540  0.8989  0.7889  0.6747  0.6747  0.5931  0.5931  0.4969  0.4969
  0.5439  0.5439  0.4816  0.4816  0.4859  0.4199  0.4199  0.4474  0.2216  0.2216
  0.1383  0.1417  0.1448  0.1719  0.1719  0.2089  0.2089  0.2521  0.2521  0.2660
  0.3906  0.3214  0.3715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63115939
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10378559
  PAW double counting   =     11400.07966958   -11367.31437731
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02331487
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136655 eV

  energy without entropy =     -148.43136655  energy(sigma->0) =     -148.43136655


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.84: real time    0.84
     EDDAV:  cpu time   50.81: real time   51.41
 BZINTS: Fermi energy:  4.111870;140.000000 electrons
         Band energy:-859.023316;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   52.34: real time   52.94

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.4618528E-10  (-0.2327215E-11)
 number of electron     140.0000002 magnetization       1.5618288     -1.0066993      1.0362480
 augmentation part       30.7572872 magnetization       1.0691019     -0.6909541      0.7072812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.21488044
  Ewald energy   TEWEN  =     -9355.49812094
  -1/2 Hartree   DENC   =     -2077.63115972
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       473.10378560
  PAW double counting   =     11400.07971801   -11367.31442411
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -859.02331618
  atomic energy  EATOM  =     10879.63728356
  ---------------------------------------------------
  free energy    TOTEN  =      -148.43136655 eV

  energy without entropy =     -148.43136655  energy(sigma->0) =     -148.43136655


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




 average (electrostatic) potential at core
  the test charge radii are     1.1137  1.0210  0.7215
  (the norm of the test charge is              1.0000)
       1 -42.7931       2 -42.7931       3 -42.7931       4 -42.7931       5 -46.4191
       6 -46.4103       7 -46.4448       8 -46.4355       9 -70.3457      10 -70.3625
      11 -70.3625      12 -70.3457      13 -70.2700      14 -70.2701      15 -70.2537
      16 -70.2532      17 -70.2700      18 -70.2701      19 -70.2537      20 -70.2533
 
 
 
 E-fermi :   4.1119     XC(G=0): -11.7056     alpha+bet :-13.6317


 k-point   1 :       0.1250    0.2500    0.1250
  band No.  band energies     occupation 
      1     -33.9979      1.00000
      2     -33.9957      1.00000
      3     -33.9875      1.00000
      4     -33.9854      1.00000
      5     -33.9722      1.00000
      6     -33.9700      1.00000
      7     -33.9636      1.00000
      8     -33.9614      1.00000
      9     -15.8551      1.00000
     10     -15.8454      1.00000
     11     -15.7347      1.00000
     12     -15.7317      1.00000
     13     -15.6063      1.00000
     14     -15.6034      1.00000
     15     -15.5260      1.00000
     16     -15.5218      1.00000
     17     -15.4476      1.00000
     18     -15.4415      1.00000
     19     -15.3201      1.00000
     20     -15.3169      1.00000
     21     -15.2523      1.00000
     22     -15.2487      1.00000
     23     -15.1932      1.00000
     24     -15.1907      1.00000
     25     -15.1597      1.00000
     26     -15.1568      1.00000
     27     -15.0341      1.00000
     28     -15.0330      1.00000
     29     -15.0000      1.00000
     30     -14.9989      1.00000
     31     -14.9586      1.00000
     32     -14.9580      1.00000
     33     -14.0947      1.00000
     34     -14.0731      1.00000
     35     -13.3556      1.00000
     36     -13.3380      1.00000
     37     -13.2562      1.00000
     38     -13.2284      1.00000
     39     -12.9892      1.00000
     40     -12.9628      1.00000
     41     -12.9321      1.00000
     42     -12.9069      1.00000
     43     -12.8879      1.00000
     44     -12.8666      1.00000
     45     -12.8206      1.00000
     46     -12.8055      1.00000
     47     -12.7740      1.00000
     48     -12.7404      1.00000
     49     -12.7061      1.00000
     50     -12.6878      1.00000
     51     -12.6696      1.00000
     52     -12.6596      1.00000
     53     -12.5229      1.00000
     54     -12.5046      1.00000
     55     -12.4779      1.00000
     56     -12.4555      1.00000
     57      -1.9975      1.00000
     58      -1.9800      1.00000
     59      -1.8570      1.00000
     60      -1.8133      1.00000
     61      -1.6612      1.00000
     62      -1.5918      1.00000
     63      -1.5234      1.00000
     64      -1.4878      1.00000
     65      -1.4429      1.00000
     66      -1.3621      1.00000
     67      -1.3083      1.00000
     68      -1.2068      1.00000
     69      -1.0709      1.00000
     70      -1.0553      1.00000
     71      -0.9769      1.00000
     72      -0.9440      1.00000
     73      -0.8410      1.00000
     74      -0.7970      1.00000
     75      -0.7516      1.00000
     76      -0.6694      1.00000
     77      -0.5692      1.00000
     78      -0.5134      1.00000
     79      -0.3851      1.00000
     80      -0.3473      1.00000
     81      -0.2766      1.00000
     82      -0.2207      1.00000
     83      -0.1553      1.00000
     84      -0.1131      1.00000
     85      -0.0829      1.00000
     86      -0.0413      1.00000
     87       0.0062      1.00000
     88       0.0648      1.00000
     89       0.1181      1.00000
     90       0.1688      1.00000
     91       0.2178      1.00000
     92       0.3067      1.00000
     93       0.6291      1.00000
     94       0.6841      1.00000
     95       0.7153      1.00000
     96       0.8432      1.00000
     97       1.3286      1.00000
     98       1.4128      1.00000
     99       1.4579      1.00000
    100       1.4896      1.00000
    101       1.5444      1.00000
    102       1.5890      1.00000
    103       1.8584      1.00000
    104       1.9548      1.00000
    105       2.0033      1.00000
    106       2.1433      1.00000
    107       2.2083      1.00000
    108       2.2351      1.00000
    109       2.2971      1.00000
    110       2.3475      1.00000
    111       2.3760      1.00000
    112       2.4322      1.00000
    113       2.4650      1.00000
    114       2.4793      1.00000
    115       2.5305      1.00000
    116       2.5542      1.00000
    117       2.6085      1.00000
    118       2.6709      1.00000
    119       2.6923      1.00000
    120       2.7486      1.00000
    121       3.0229      1.00000
    122       3.0574      1.00000
    123       3.0848      1.00000
    124       3.1311      1.00000
    125       3.1811      1.00000
    126       3.2116      1.00000
    127       3.2304      1.00000
    128       3.2464      1.00000
    129       3.2669      1.00000
    130       3.2969      1.00000
    131       3.3449      1.00000
    132       3.4252      1.00000
    133       3.4611      1.00000
    134       3.5548      1.00000
    135       3.5860      1.00000
    136       3.6339      1.00000
    137       3.8694      1.00000
    138       3.9030      1.00000
    139       3.9352      1.00000
    140       3.9743      1.00000
    141       4.7461      0.00000
    142       4.7563      0.00000
    143       5.2960      0.00000
    144       5.3555      0.00000
    145       5.4961      0.00000
    146       5.5320      0.00000
    147       5.6210      0.00000
    148       5.6595      0.00000
    149       5.7580      0.00000
    150       5.7694      0.00000
    151       5.8571      0.00000
    152       5.9210      0.00000
    153       6.2063      0.00000
    154       6.2867      0.00000
    155       6.3121      0.00000
    156       6.3846      0.00000
    157       6.4343      0.00000
    158       6.4963      0.00000
    159       6.5376      0.00000
    160       6.6366      0.00000
    161       7.5078      0.00000
    162       7.6596      0.00000
    163       8.1423      0.00000
    164       8.2960      0.00000
    165       8.5831      0.00000
    166       8.7769      0.00000
    167       9.1649      0.00000
    168       9.2962      0.00000
    169      10.5365      0.00000
    170      10.5499      0.00000

 k-point   2 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -33.9901      1.00000
      2     -33.9880      1.00000
      3     -33.9805      1.00000
      4     -33.9793      1.00000
      5     -33.9784      1.00000
      6     -33.9772      1.00000
      7     -33.9705      1.00000
      8     -33.9683      1.00000
      9     -15.7632      1.00000
     10     -15.7580      1.00000
     11     -15.7302      1.00000
     12     -15.7253      1.00000
     13     -15.6763      1.00000
     14     -15.6671      1.00000
     15     -15.6338      1.00000
     16     -15.6293      1.00000
     17     -15.3730      1.00000
     18     -15.3691      1.00000
     19     -15.3596      1.00000
     20     -15.3549      1.00000
     21     -15.3397      1.00000
     22     -15.3337      1.00000
     23     -15.2462      1.00000
     24     -15.2432      1.00000
     25     -15.1782      1.00000
     26     -15.1731      1.00000
     27     -15.0803      1.00000
     28     -15.0772      1.00000
     29     -15.0593      1.00000
     30     -15.0576      1.00000
     31     -15.0261      1.00000
     32     -15.0247      1.00000
     33     -13.6406      1.00000
     34     -13.6206      1.00000
     35     -13.2089      1.00000
     36     -13.1986      1.00000
     37     -13.1742      1.00000
     38     -13.1715      1.00000
     39     -13.0771      1.00000
     40     -13.0597      1.00000
     41     -12.9358      1.00000
     42     -12.8844      1.00000
     43     -12.8624      1.00000
     44     -12.8436      1.00000
     45     -12.8230      1.00000
     46     -12.7905      1.00000
     47     -12.7792      1.00000
     48     -12.7415      1.00000
     49     -12.7039      1.00000
     50     -12.6907      1.00000
     51     -12.6529      1.00000
     52     -12.6329      1.00000
     53     -12.6274      1.00000
     54     -12.6140      1.00000
     55     -12.5723      1.00000
     56     -12.5416      1.00000
     57      -1.7533      1.00000
     58      -1.7128      1.00000
     59      -1.6951      1.00000
     60      -1.6589      1.00000
     61      -1.5864      1.00000
     62      -1.5253      1.00000
     63      -1.2386      1.00000
     64      -1.1826      1.00000
     65      -1.1668      1.00000
     66      -1.1315      1.00000
     67      -1.1000      1.00000
     68      -1.0244      1.00000
     69      -0.9792      1.00000
     70      -0.9268      1.00000
     71      -0.8427      1.00000
     72      -0.7983      1.00000
     73      -0.7104      1.00000
     74      -0.6995      1.00000
     75      -0.6738      1.00000
     76      -0.6428      1.00000
     77      -0.5684      1.00000
     78      -0.4897      1.00000
     79      -0.4716      1.00000
     80      -0.4145      1.00000
     81      -0.3632      1.00000
     82      -0.3079      1.00000
     83      -0.2734      1.00000
     84      -0.2396      1.00000
     85      -0.1971      1.00000
     86      -0.1852      1.00000
     87      -0.1359      1.00000
     88      -0.0994      1.00000
     89      -0.0771      1.00000
     90       0.0097      1.00000
     91       0.1336      1.00000
     92       0.1734      1.00000
     93       0.4732      1.00000
     94       0.5362      1.00000
     95       0.6449      1.00000
     96       0.7071      1.00000
     97       0.7873      1.00000
     98       0.8817      1.00000
     99       1.0008      1.00000
    100       1.0935      1.00000
    101       1.1850      1.00000
    102       1.2783      1.00000
    103       1.5328      1.00000
    104       1.6787      1.00000
    105       2.0038      1.00000
    106       2.0319      1.00000
    107       2.0802      1.00000
    108       2.1206      1.00000
    109       2.2146      1.00000
    110       2.2600      1.00000
    111       2.2855      1.00000
    112       2.3366      1.00000
    113       2.3638      1.00000
    114       2.4189      1.00000
    115       2.4922      1.00000
    116       2.5271      1.00000
    117       2.5738      1.00000
    118       2.6201      1.00000
    119       2.7268      1.00000
    120       2.7797      1.00000
    121       2.8034      1.00000
    122       2.8342      1.00000
    123       2.9540      1.00000
    124       2.9833      1.00000
    125       3.0186      1.00000
    126       3.0357      1.00000
    127       3.0918      1.00000
    128       3.1269      1.00000
    129       3.3335      1.00000
    130       3.4645      1.00000
    131       3.4845      1.00000
    132       3.5502      1.00000
    133       3.5872      1.00000
    134       3.6696      1.00000
    135       3.7019      1.00000
    136       3.7269      1.00000
    137       3.8108      1.00000
    138       3.8230      1.00000
    139       3.9239      1.00000
    140       3.9592      1.00000
    141       5.3286      0.00000
    142       5.4472      0.00000
    143       5.6431      0.00000
    144       5.7146      0.00000
    145       5.7695      0.00000
    146       5.8215      0.00000
    147       5.8306      0.00000
    148       5.9117      0.00000
    149       5.9668      0.00000
    150       5.9788      0.00000
    151       6.0273      0.00000
    152       6.1042      0.00000
    153       6.1360      0.00000
    154       6.1625      0.00000
    155       6.2040      0.00000
    156       6.2588      0.00000
    157       6.3639      0.00000
    158       6.4637      0.00000
    159       6.5994      0.00000
    160       6.7674      0.00000
    161       7.4331      0.00000
    162       7.5653      0.00000
    163       7.9533      0.00000
    164       8.0288      0.00000
    165       8.1591      0.00000
    166       8.2242      0.00000
    167       8.5972      0.00000
    168       8.7791      0.00000
    169      10.8360      0.00000
    170      10.8444      0.00000

 k-point   3 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -33.9901      1.00000
      2     -33.9879      1.00000
      3     -33.9805      1.00000
      4     -33.9793      1.00000
      5     -33.9784      1.00000
      6     -33.9772      1.00000
      7     -33.9705      1.00000
      8     -33.9683      1.00000
      9     -15.7637      1.00000
     10     -15.7558      1.00000
     11     -15.7311      1.00000
     12     -15.7234      1.00000
     13     -15.6745      1.00000
     14     -15.6718      1.00000
     15     -15.6338      1.00000
     16     -15.6287      1.00000
     17     -15.3732      1.00000
     18     -15.3679      1.00000
     19     -15.3597      1.00000
     20     -15.3564      1.00000
     21     -15.3407      1.00000
     22     -15.3328      1.00000
     23     -15.2461      1.00000
     24     -15.2433      1.00000
     25     -15.1773      1.00000
     26     -15.1750      1.00000
     27     -15.0806      1.00000
     28     -15.0764      1.00000
     29     -15.0597      1.00000
     30     -15.0565      1.00000
     31     -15.0264      1.00000
     32     -15.0242      1.00000
     33     -13.6411      1.00000
     34     -13.6191      1.00000
     35     -13.2113      1.00000
     36     -13.1909      1.00000
     37     -13.1863      1.00000
     38     -13.1635      1.00000
     39     -13.0833      1.00000
     40     -13.0505      1.00000
     41     -12.9288      1.00000
     42     -12.8940      1.00000
     43     -12.8666      1.00000
     44     -12.8342      1.00000
     45     -12.8199      1.00000
     46     -12.8035      1.00000
     47     -12.7700      1.00000
     48     -12.7565      1.00000
     49     -12.7010      1.00000
     50     -12.6923      1.00000
     51     -12.6546      1.00000
     52     -12.6467      1.00000
     53     -12.6212      1.00000
     54     -12.5966      1.00000
     55     -12.5704      1.00000
     56     -12.5444      1.00000
     57      -1.7602      1.00000
     58      -1.7112      1.00000
     59      -1.6938      1.00000
     60      -1.6394      1.00000
     61      -1.5793      1.00000
     62      -1.5495      1.00000
     63      -1.2540      1.00000
     64      -1.1923      1.00000
     65      -1.1511      1.00000
     66      -1.1186      1.00000
     67      -1.1112      1.00000
     68      -1.0028      1.00000
     69      -0.9707      1.00000
     70      -0.9272      1.00000
     71      -0.8647      1.00000
     72      -0.8060      1.00000
     73      -0.7346      1.00000
     74      -0.7023      1.00000
     75      -0.6585      1.00000
     76      -0.6068      1.00000
     77      -0.5528      1.00000
     78      -0.5080      1.00000
     79      -0.4697      1.00000
     80      -0.4292      1.00000
     81      -0.3724      1.00000
     82      -0.3034      1.00000
     83      -0.2700      1.00000
     84      -0.2453      1.00000
     85      -0.2056      1.00000
     86      -0.1821      1.00000
     87      -0.1490      1.00000
     88      -0.0720      1.00000
     89      -0.0539      1.00000
     90      -0.0073      1.00000
     91       0.1352      1.00000
     92       0.1679      1.00000
     93       0.4716      1.00000
     94       0.5302      1.00000
     95       0.6283      1.00000
     96       0.7306      1.00000
     97       0.7823      1.00000
     98       0.8793      1.00000
     99       0.9993      1.00000
    100       1.1034      1.00000
    101       1.1998      1.00000
    102       1.2633      1.00000
    103       1.5446      1.00000
    104       1.6580      1.00000
    105       1.9900      1.00000
    106       2.0276      1.00000
    107       2.0989      1.00000
    108       2.1284      1.00000
    109       2.2063      1.00000
    110       2.2636      1.00000
    111       2.3017      1.00000
    112       2.3362      1.00000
    113       2.3759      1.00000
    114       2.3877      1.00000
    115       2.4747      1.00000
    116       2.5419      1.00000
    117       2.5656      1.00000
    118       2.6431      1.00000
    119       2.7408      1.00000
    120       2.7729      1.00000
    121       2.7922      1.00000
    122       2.8285      1.00000
    123       2.9525      1.00000
    124       2.9630      1.00000
    125       3.0214      1.00000
    126       3.0585      1.00000
    127       3.0800      1.00000
    128       3.1394      1.00000
    129       3.3572      1.00000
    130       3.4411      1.00000
    131       3.4962      1.00000
    132       3.5405      1.00000
    133       3.6009      1.00000
    134       3.6466      1.00000
    135       3.6850      1.00000
    136       3.7390      1.00000
    137       3.8111      1.00000
    138       3.8231      1.00000
    139       3.9374      1.00000
    140       3.9561      1.00000
    141       5.3319      0.00000
    142       5.4426      0.00000
    143       5.6296      0.00000
    144       5.7336      0.00000
    145       5.7682      0.00000
    146       5.7942      0.00000
    147       5.8256      0.00000
    148       5.9185      0.00000
    149       5.9744      0.00000
    150       5.9994      0.00000
    151       6.0370      0.00000
    152       6.0779      0.00000
    153       6.1347      0.00000
    154       6.1619      0.00000
    155       6.2227      0.00000
    156       6.2618      0.00000
    157       6.3850      0.00000
    158       6.4346      0.00000
    159       6.5990      0.00000
    160       6.7661      0.00000
    161       7.4358      0.00000
    162       7.5612      0.00000
    163       7.9456      0.00000
    164       8.0301      0.00000
    165       8.1716      0.00000
    166       8.2201      0.00000
    167       8.6011      0.00000
    168       8.7748      0.00000
    169      10.8369      0.00000
    170      10.8435      0.00000

 k-point   4 :      -0.1250    0.2500    0.1250
  band No.  band energies     occupation 
      1     -33.9979      1.00000
      2     -33.9957      1.00000
      3     -33.9875      1.00000
      4     -33.9854      1.00000
      5     -33.9722      1.00000
      6     -33.9700      1.00000
      7     -33.9636      1.00000
      8     -33.9614      1.00000
      9     -15.8549      1.00000
     10     -15.8454      1.00000
     11     -15.7353      1.00000
     12     -15.7305      1.00000
     13     -15.6053      1.00000
     14     -15.6037      1.00000
     15     -15.5266      1.00000
     16     -15.5217      1.00000
     17     -15.4468      1.00000
     18     -15.4437      1.00000
     19     -15.3203      1.00000
     20     -15.3159      1.00000
     21     -15.2521      1.00000
     22     -15.2501      1.00000
     23     -15.1942      1.00000
     24     -15.1902      1.00000
     25     -15.1596      1.00000
     26     -15.1570      1.00000
     27     -15.0345      1.00000
     28     -15.0327      1.00000
     29     -15.0004      1.00000
     30     -14.9983      1.00000
     31     -14.9588      1.00000
     32     -14.9573      1.00000
     33     -14.0952      1.00000
     34     -14.0721      1.00000
     35     -13.3590      1.00000
     36     -13.3312      1.00000
     37     -13.2547      1.00000
     38     -13.2314      1.00000
     39     -12.9954      1.00000
     40     -12.9466      1.00000
     41     -12.9261      1.00000
     42     -12.9102      1.00000
     43     -12.8935      1.00000
     44     -12.8780      1.00000
     45     -12.8205      1.00000
     46     -12.8066      1.00000
     47     -12.7712      1.00000
     48     -12.7443      1.00000
     49     -12.7138      1.00000
     50     -12.6951      1.00000
     51     -12.6604      1.00000
     52     -12.6498      1.00000
     53     -12.5236      1.00000
     54     -12.5035      1.00000
     55     -12.4758      1.00000
     56     -12.4575      1.00000
     57      -2.0022      1.00000
     58      -1.9752      1.00000
     59      -1.8464      1.00000
     60      -1.8222      1.00000
     61      -1.6631      1.00000
     62      -1.5913      1.00000
     63      -1.5256      1.00000
     64      -1.4852      1.00000
     65      -1.4426      1.00000
     66      -1.3621      1.00000
     67      -1.3165      1.00000
     68      -1.1996      1.00000
     69      -1.0812      1.00000
     70      -1.0456      1.00000
     71      -0.9670      1.00000
     72      -0.9547      1.00000
     73      -0.8564      1.00000
     74      -0.7899      1.00000
     75      -0.7355      1.00000
     76      -0.6731      1.00000
     77      -0.5566      1.00000
     78      -0.5229      1.00000
     79      -0.3818      1.00000
     80      -0.3575      1.00000
     81      -0.2680      1.00000
     82      -0.2368      1.00000
     83      -0.1590      1.00000
     84      -0.1070      1.00000
     85      -0.0799      1.00000
     86      -0.0376      1.00000
     87       0.0012      1.00000
     88       0.0663      1.00000
     89       0.1286      1.00000
     90       0.1770      1.00000
     91       0.2014      1.00000
     92       0.3064      1.00000
     93       0.6243      1.00000
     94       0.6989      1.00000
     95       0.7224      1.00000
     96       0.8269      1.00000
     97       1.3545      1.00000
     98       1.3812      1.00000
     99       1.4427      1.00000
    100       1.4649      1.00000
    101       1.5526      1.00000
    102       1.6294      1.00000
    103       1.8703      1.00000
    104       1.9434      1.00000
    105       2.0516      1.00000
    106       2.0878      1.00000
    107       2.1987      1.00000
    108       2.2318      1.00000
    109       2.3061      1.00000
    110       2.3371      1.00000
    111       2.3567      1.00000
    112       2.4460      1.00000
    113       2.4702      1.00000
    114       2.5080      1.00000
    115       2.5410      1.00000
    116       2.5631      1.00000
    117       2.5862      1.00000
    118       2.6589      1.00000
    119       2.6913      1.00000
    120       2.7590      1.00000
    121       3.0196      1.00000
    122       3.0600      1.00000
    123       3.0748      1.00000
    124       3.1374      1.00000
    125       3.1643      1.00000
    126       3.2193      1.00000
    127       3.2273      1.00000
    128       3.2508      1.00000
    129       3.2720      1.00000
    130       3.2914      1.00000
    131       3.3438      1.00000
    132       3.4381      1.00000
    133       3.4862      1.00000
    134       3.5360      1.00000
    135       3.5896      1.00000
    136       3.6188      1.00000
    137       3.8634      1.00000
    138       3.9062      1.00000
    139       3.9496      1.00000
    140       3.9634      1.00000
    141       4.7412      0.00000
    142       4.7610      0.00000
    143       5.3036      0.00000
    144       5.3548      0.00000
    145       5.4880      0.00000
    146       5.5216      0.00000
    147       5.6274      0.00000
    148       5.6669      0.00000
    149       5.7545      0.00000
    150       5.7807      0.00000
    151       5.8519      0.00000
    152       5.9111      0.00000
    153       6.2152      0.00000
    154       6.2897      0.00000
    155       6.3170      0.00000
    156       6.3777      0.00000
    157       6.4251      0.00000
    158       6.5030      0.00000
    159       6.5352      0.00000
    160       6.6370      0.00000
    161       7.5057      0.00000
    162       7.6625      0.00000
    163       8.1404      0.00000
    164       8.2974      0.00000
    165       8.5845      0.00000
    166       8.7764      0.00000
    167       9.1655      0.00000
    168       9.2949      0.00000
    169      10.5340      0.00000
    170      10.5701      0.00000

 k-point   5 :       0.1250   -0.2500    0.1250
  band No.  band energies     occupation 
      1     -33.9979      1.00000
      2     -33.9957      1.00000
      3     -33.9875      1.00000
      4     -33.9854      1.00000
      5     -33.9722      1.00000
      6     -33.9700      1.00000
      7     -33.9636      1.00000
      8     -33.9614      1.00000
      9     -15.8550      1.00000
     10     -15.8454      1.00000
     11     -15.7347      1.00000
     12     -15.7318      1.00000
     13     -15.6060      1.00000
     14     -15.6037      1.00000
     15     -15.5256      1.00000
     16     -15.5222      1.00000
     17     -15.4472      1.00000
     18     -15.4424      1.00000
     19     -15.3194      1.00000
     20     -15.3176      1.00000
     21     -15.2523      1.00000
     22     -15.2489      1.00000
     23     -15.1927      1.00000
     24     -15.1908      1.00000
     25     -15.1602      1.00000
     26     -15.1564      1.00000
     27     -15.0349      1.00000
     28     -15.0321      1.00000
     29     -14.9999      1.00000
     30     -14.9990      1.00000
     31     -14.9587      1.00000
     32     -14.9579      1.00000
     33     -14.0945      1.00000
     34     -14.0735      1.00000
     35     -13.3585      1.00000
     36     -13.3329      1.00000
     37     -13.2557      1.00000
     38     -13.2299      1.00000
     39     -12.9947      1.00000
     40     -12.9497      1.00000
     41     -12.9281      1.00000
     42     -12.9082      1.00000
     43     -12.8932      1.00000
     44     -12.8755      1.00000
     45     -12.8214      1.00000
     46     -12.8044      1.00000
     47     -12.7682      1.00000
     48     -12.7461      1.00000
     49     -12.7164      1.00000
     50     -12.6882      1.00000
     51     -12.6669      1.00000
     52     -12.6479      1.00000
     53     -12.5232      1.00000
     54     -12.5051      1.00000
     55     -12.4744      1.00000
     56     -12.4593      1.00000
     57      -2.0021      1.00000
     58      -1.9756      1.00000
     59      -1.8451      1.00000
     60      -1.8237      1.00000
     61      -1.6648      1.00000
     62      -1.5890      1.00000
     63      -1.5246      1.00000
     64      -1.4863      1.00000
     65      -1.4427      1.00000
     66      -1.3621      1.00000
     67      -1.3143      1.00000
     68      -1.2016      1.00000
     69      -1.0791      1.00000
     70      -1.0487      1.00000
     71      -0.9705      1.00000
     72      -0.9513      1.00000
     73      -0.8570      1.00000
     74      -0.7868      1.00000
     75      -0.7381      1.00000
     76      -0.6721      1.00000
     77      -0.5563      1.00000
     78      -0.5234      1.00000
     79      -0.3818      1.00000
     80      -0.3581      1.00000
     81      -0.2657      1.00000
     82      -0.2356      1.00000
     83      -0.1652      1.00000
     84      -0.1041      1.00000
     85      -0.0755      1.00000
     86      -0.0381      1.00000
     87      -0.0018      1.00000
     88       0.0657      1.00000
     89       0.1244      1.00000
     90       0.1773      1.00000
     91       0.2096      1.00000
     92       0.3030      1.00000
     93       0.6256      1.00000
     94       0.6918      1.00000
     95       0.7234      1.00000
     96       0.8306      1.00000
     97       1.3496      1.00000
     98       1.3791      1.00000
     99       1.4531      1.00000
    100       1.4677      1.00000
    101       1.5460      1.00000
    102       1.6318      1.00000
    103       1.8818      1.00000
    104       1.9343      1.00000
    105       2.0395      1.00000
    106       2.0891      1.00000
    107       2.1977      1.00000
    108       2.2516      1.00000
    109       2.3007      1.00000
    110       2.3270      1.00000
    111       2.3574      1.00000
    112       2.4434      1.00000
    113       2.4673      1.00000
    114       2.5099      1.00000
    115       2.5420      1.00000
    116       2.5699      1.00000
    117       2.5873      1.00000
    118       2.6556      1.00000
    119       2.6893      1.00000
    120       2.7618      1.00000
    121       3.0229      1.00000
    122       3.0524      1.00000
    123       3.0813      1.00000
    124       3.1327      1.00000
    125       3.1651      1.00000
    126       3.2216      1.00000
    127       3.2245      1.00000
    128       3.2502      1.00000
    129       3.2748      1.00000
    130       3.2924      1.00000
    131       3.3545      1.00000
    132       3.4253      1.00000
    133       3.4685      1.00000
    134       3.5469      1.00000
    135       3.5912      1.00000
    136       3.6274      1.00000
    137       3.8603      1.00000
    138       3.9046      1.00000
    139       3.9538      1.00000
    140       3.9607      1.00000
    141       4.7454      0.00000
    142       4.7586      0.00000
    143       5.3044      0.00000
    144       5.3503      0.00000
    145       5.4882      0.00000
    146       5.5275      0.00000
    147       5.6178      0.00000
    148       5.6771      0.00000
    149       5.7393      0.00000
    150       5.7969      0.00000
    151       5.8520      0.00000
    152       5.9089      0.00000
    153       6.2140      0.00000
    154       6.2573      0.00000
    155       6.3291      0.00000
    156       6.3919      0.00000
    157       6.4396      0.00000
    158       6.4962      0.00000
    159       6.5310      0.00000
    160       6.6379      0.00000
    161       7.5048      0.00000
    162       7.6630      0.00000
    163       8.1407      0.00000
    164       8.2981      0.00000
    165       8.5840      0.00000
    166       8.7752      0.00000
    167       9.1661      0.00000
    168       9.2950      0.00000
    169      10.5358      0.00000
    170      10.5584      0.00000

 k-point   6 :       0.3750   -0.2500    0.1250
  band No.  band energies     occupation 
      1     -33.9901      1.00000
      2     -33.9880      1.00000
      3     -33.9805      1.00000
      4     -33.9793      1.00000
      5     -33.9784      1.00000
      6     -33.9772      1.00000
      7     -33.9705      1.00000
      8     -33.9683      1.00000
      9     -15.7627      1.00000
     10     -15.7584      1.00000
     11     -15.7306      1.00000
     12     -15.7240      1.00000
     13     -15.6743      1.00000
     14     -15.6703      1.00000
     15     -15.6342      1.00000
     16     -15.6287      1.00000
     17     -15.3724      1.00000
     18     -15.3710      1.00000
     19     -15.3575      1.00000
     20     -15.3569      1.00000
     21     -15.3392      1.00000
     22     -15.3331      1.00000
     23     -15.2459      1.00000
     24     -15.2434      1.00000
     25     -15.1776      1.00000
     26     -15.1738      1.00000
     27     -15.0803      1.00000
     28     -15.0773      1.00000
     29     -15.0594      1.00000
     30     -15.0572      1.00000
     31     -15.0262      1.00000
     32     -15.0245      1.00000
     33     -13.6402      1.00000
     34     -13.6216      1.00000
     35     -13.2090      1.00000
     36     -13.2005      1.00000
     37     -13.1760      1.00000
     38     -13.1653      1.00000
     39     -13.0827      1.00000
     40     -13.0505      1.00000
     41     -12.9297      1.00000
     42     -12.9002      1.00000
     43     -12.8668      1.00000
     44     -12.8383      1.00000
     45     -12.8194      1.00000
     46     -12.7939      1.00000
     47     -12.7767      1.00000
     48     -12.7454      1.00000
     49     -12.7010      1.00000
     50     -12.6903      1.00000
     51     -12.6556      1.00000
     52     -12.6402      1.00000
     53     -12.6298      1.00000
     54     -12.5985      1.00000
     55     -12.5632      1.00000
     56     -12.5524      1.00000
     57      -1.7574      1.00000
     58      -1.7199      1.00000
     59      -1.6900      1.00000
     60      -1.6399      1.00000
     61      -1.5714      1.00000
     62      -1.5545      1.00000
     63      -1.2537      1.00000
     64      -1.1797      1.00000
     65      -1.1669      1.00000
     66      -1.1253      1.00000
     67      -1.1053      1.00000
     68      -1.0053      1.00000
     69      -0.9696      1.00000
     70      -0.9272      1.00000
     71      -0.8569      1.00000
     72      -0.8007      1.00000
     73      -0.7186      1.00000
     74      -0.7090      1.00000
     75      -0.6614      1.00000
     76      -0.6287      1.00000
     77      -0.5786      1.00000
     78      -0.4946      1.00000
     79      -0.4551      1.00000
     80      -0.4189      1.00000
     81      -0.3697      1.00000
     82      -0.3048      1.00000
     83      -0.2782      1.00000
     84      -0.2480      1.00000
     85      -0.2037      1.00000
     86      -0.1713      1.00000
     87      -0.1460      1.00000
     88      -0.0856      1.00000
     89      -0.0549      1.00000
     90      -0.0059      1.00000
     91       0.1388      1.00000
     92       0.1664      1.00000
     93       0.4623      1.00000
     94       0.5400      1.00000
     95       0.6277      1.00000
     96       0.7308      1.00000
     97       0.7788      1.00000
     98       0.8890      1.00000
     99       0.9978      1.00000
    100       1.0953      1.00000
    101       1.2028      1.00000
    102       1.2631      1.00000
    103       1.5310      1.00000
    104       1.6726      1.00000
    105       2.0002      1.00000
    106       2.0269      1.00000
    107       2.0943      1.00000
    108       2.1215      1.00000
    109       2.2016      1.00000
    110       2.2668      1.00000
    111       2.2941      1.00000
    112       2.3384      1.00000
    113       2.3797      1.00000
    114       2.3910      1.00000
    115       2.4775      1.00000
    116       2.5421      1.00000
    117       2.5572      1.00000
    118       2.6479      1.00000
    119       2.7412      1.00000
    120       2.7695      1.00000
    121       2.7944      1.00000
    122       2.8353      1.00000
    123       2.9557      1.00000
    124       2.9687      1.00000
    125       3.0038      1.00000
    126       3.0616      1.00000
    127       3.0851      1.00000
    128       3.1335      1.00000
    129       3.3636      1.00000
    130       3.4476      1.00000
    131       3.4913      1.00000
    132       3.5342      1.00000
    133       3.5796      1.00000
    134       3.6553      1.00000
    135       3.7057      1.00000
    136       3.7295      1.00000
    137       3.8140      1.00000
    138       3.8217      1.00000
    139       3.9394      1.00000
    140       3.9533      1.00000
    141       5.3339      0.00000
    142       5.4394      0.00000
    143       5.6381      0.00000
    144       5.7306      0.00000
    145       5.7663      0.00000
    146       5.7939      0.00000
    147       5.8686      0.00000
    148       5.8887      0.00000
    149       5.9619      0.00000
    150       5.9796      0.00000
    151       6.0366      0.00000
    152       6.0844      0.00000
    153       6.1437      0.00000
    154       6.1739      0.00000
    155       6.2189      0.00000
    156       6.2518      0.00000
    157       6.3567      0.00000
    158       6.4670      0.00000
    159       6.5991      0.00000
    160       6.7668      0.00000
    161       7.4356      0.00000
    162       7.5615      0.00000
    163       7.9511      0.00000
    164       8.0217      0.00000
    165       8.1668      0.00000
    166       8.2263      0.00000
    167       8.6020      0.00000
    168       8.7743      0.00000
    169      10.8376      0.00000
    170      10.8428      0.00000

 k-point   7 :      -0.3750   -0.2500    0.1250
  band No.  band energies     occupation 
      1     -33.9901      1.00000
      2     -33.9879      1.00000
      3     -33.9805      1.00000
      4     -33.9793      1.00000
      5     -33.9784      1.00000
      6     -33.9772      1.00000
      7     -33.9705      1.00000
      8     -33.9683      1.00000
      9     -15.7637      1.00000
     10     -15.7559      1.00000
     11     -15.7302      1.00000
     12     -15.7254      1.00000
     13     -15.6768      1.00000
     14     -15.6681      1.00000
     15     -15.6330      1.00000
     16     -15.6296      1.00000
     17     -15.3727      1.00000
     18     -15.3678      1.00000
     19     -15.3594      1.00000
     20     -15.3567      1.00000
     21     -15.3419      1.00000
     22     -15.3324      1.00000
     23     -15.2457      1.00000
     24     -15.2437      1.00000
     25     -15.1781      1.00000
     26     -15.1742      1.00000
     27     -15.0804      1.00000
     28     -15.0765      1.00000
     29     -15.0593      1.00000
     30     -15.0572      1.00000
     31     -15.0264      1.00000
     32     -15.0242      1.00000
     33     -13.6414      1.00000
     34     -13.6183      1.00000
     35     -13.2092      1.00000
     36     -13.1944      1.00000
     37     -13.1807      1.00000
     38     -13.1702      1.00000
     39     -13.0781      1.00000
     40     -13.0587      1.00000
     41     -12.9351      1.00000
     42     -12.8797      1.00000
     43     -12.8616      1.00000
     44     -12.8408      1.00000
     45     -12.8213      1.00000
     46     -12.8016      1.00000
     47     -12.7760      1.00000
     48     -12.7490      1.00000
     49     -12.7044      1.00000
     50     -12.6907      1.00000
     51     -12.6529      1.00000
     52     -12.6336      1.00000
     53     -12.6237      1.00000
     54     -12.6144      1.00000
     55     -12.5736      1.00000
     56     -12.5375      1.00000
     57      -1.7530      1.00000
     58      -1.7158      1.00000
     59      -1.6898      1.00000
     60      -1.6584      1.00000
     61      -1.5922      1.00000
     62      -1.5234      1.00000
     63      -1.2362      1.00000
     64      -1.1973      1.00000
     65      -1.1563      1.00000
     66      -1.1223      1.00000
     67      -1.0959      1.00000
     68      -1.0263      1.00000
     69      -0.9839      1.00000
     70      -0.9267      1.00000
     71      -0.8587      1.00000
     72      -0.7968      1.00000
     73      -0.7284      1.00000
     74      -0.6937      1.00000
     75      -0.6655      1.00000
     76      -0.6253      1.00000
     77      -0.5315      1.00000
     78      -0.5176      1.00000
     79      -0.4812      1.00000
     80      -0.4271      1.00000
     81      -0.3570      1.00000
     82      -0.3090      1.00000
     83      -0.2659      1.00000
     84      -0.2374      1.00000
     85      -0.1933      1.00000
     86      -0.1788      1.00000
     87      -0.1447      1.00000
     88      -0.1134      1.00000
     89      -0.0747      1.00000
     90       0.0151      1.00000
     91       0.1377      1.00000
     92       0.1683      1.00000
     93       0.4691      1.00000
     94       0.5410      1.00000
     95       0.6463      1.00000
     96       0.7095      1.00000
     97       0.7797      1.00000
     98       0.8866      1.00000
     99       0.9911      1.00000
    100       1.1074      1.00000
    101       1.1838      1.00000
    102       1.2764      1.00000
    103       1.5421      1.00000
    104       1.6661      1.00000
    105       1.9990      1.00000
    106       2.0205      1.00000
    107       2.0972      1.00000
    108       2.1232      1.00000
    109       2.2256      1.00000
    110       2.2449      1.00000
    111       2.2909      1.00000
    112       2.3393      1.00000
    113       2.3560      1.00000
    114       2.4218      1.00000
    115       2.4901      1.00000
    116       2.5299      1.00000
    117       2.5792      1.00000
    118       2.6159      1.00000
    119       2.7275      1.00000
    120       2.7817      1.00000
    121       2.7989      1.00000
    122       2.8285      1.00000
    123       2.9462      1.00000
    124       2.9922      1.00000
    125       3.0245      1.00000
    126       3.0362      1.00000
    127       3.0861      1.00000
    128       3.1336      1.00000
    129       3.3279      1.00000
    130       3.4578      1.00000
    131       3.4855      1.00000
    132       3.5567      1.00000
    133       3.6105      1.00000
    134       3.6510      1.00000
    135       3.6807      1.00000
    136       3.7448      1.00000
    137       3.8123      1.00000
    138       3.8212      1.00000
    139       3.9227      1.00000
    140       3.9606      1.00000
    141       5.3233      0.00000
    142       5.4529      0.00000
    143       5.6376      0.00000
    144       5.7061      0.00000
    145       5.7768      0.00000
    146       5.8047      0.00000
    147       5.8562      0.00000
    148       5.9027      0.00000
    149       5.9350      0.00000
    150       6.0214      0.00000
    151       6.0591      0.00000
    152       6.0699      0.00000
    153       6.1250      0.00000
    154       6.1582      0.00000
    155       6.2233      0.00000
    156       6.2604      0.00000
    157       6.3806      0.00000
    158       6.4428      0.00000
    159       6.5964      0.00000
    160       6.7657      0.00000
    161       7.4338      0.00000
    162       7.5652      0.00000
    163       7.9485      0.00000
    164       8.0345      0.00000
    165       8.1679      0.00000
    166       8.2155      0.00000
    167       8.5960      0.00000
    168       8.7800      0.00000
    169      10.8361      0.00000
    170      10.8443      0.00000

 k-point   8 :      -0.1250   -0.2500    0.1250
  band No.  band energies     occupation 
      1     -33.9979      1.00000
      2     -33.9957      1.00000
      3     -33.9875      1.00000
      4     -33.9854      1.00000
      5     -33.9722      1.00000
      6     -33.9700      1.00000
      7     -33.9636      1.00000
      8     -33.9614      1.00000
      9     -15.8550      1.00000
     10     -15.8455      1.00000
     11     -15.7352      1.00000
     12     -15.7306      1.00000
     13     -15.6051      1.00000
     14     -15.6038      1.00000
     15     -15.5264      1.00000
     16     -15.5220      1.00000
     17     -15.4462      1.00000
     18     -15.4437      1.00000
     19     -15.3210      1.00000
     20     -15.3152      1.00000
     21     -15.2525      1.00000
     22     -15.2497      1.00000
     23     -15.1941      1.00000
     24     -15.1904      1.00000
     25     -15.1603      1.00000
     26     -15.1564      1.00000
     27     -15.0343      1.00000
     28     -15.0330      1.00000
     29     -14.9999      1.00000
     30     -14.9988      1.00000
     31     -14.9587      1.00000
     32     -14.9574      1.00000
     33     -14.0953      1.00000
     34     -14.0716      1.00000
     35     -13.3563      1.00000
     36     -13.3357      1.00000
     37     -13.2556      1.00000
     38     -13.2298      1.00000
     39     -12.9904      1.00000
     40     -12.9589      1.00000
     41     -12.9309      1.00000
     42     -12.9084      1.00000
     43     -12.8917      1.00000
     44     -12.8652      1.00000
     45     -12.8202      1.00000
     46     -12.8073      1.00000
     47     -12.7772      1.00000
     48     -12.7376      1.00000
     49     -12.7085      1.00000
     50     -12.6857      1.00000
     51     -12.6741      1.00000
     52     -12.6555      1.00000
     53     -12.5225      1.00000
     54     -12.5055      1.00000
     55     -12.4763      1.00000
     56     -12.4552      1.00000
     57      -1.9974      1.00000
     58      -1.9799      1.00000
     59      -1.8555      1.00000
     60      -1.8147      1.00000
     61      -1.6624      1.00000
     62      -1.5909      1.00000
     63      -1.5232      1.00000
     64      -1.4878      1.00000
     65      -1.4432      1.00000
     66      -1.3617      1.00000
     67      -1.3094      1.00000
     68      -1.2058      1.00000
     69      -1.0732      1.00000
     70      -1.0542      1.00000
     71      -0.9742      1.00000
     72      -0.9434      1.00000
     73      -0.8451      1.00000
     74      -0.7968      1.00000
     75      -0.7502      1.00000
     76      -0.6685      1.00000
     77      -0.5696      1.00000
     78      -0.5127      1.00000
     79      -0.3862      1.00000
     80      -0.3476      1.00000
     81      -0.2741      1.00000
     82      -0.2225      1.00000
     83      -0.1483      1.00000
     84      -0.1174      1.00000
     85      -0.0907      1.00000
     86      -0.0404      1.00000
     87       0.0019      1.00000
     88       0.0696      1.00000
     89       0.1195      1.00000
     90       0.1750      1.00000
     91       0.2155      1.00000
     92       0.3042      1.00000
     93       0.6306      1.00000
     94       0.6896      1.00000
     95       0.7117      1.00000
     96       0.8401      1.00000
     97       1.3359      1.00000
     98       1.4003      1.00000
     99       1.4598      1.00000
    100       1.4882      1.00000
    101       1.5548      1.00000
    102       1.5862      1.00000
    103       1.8536      1.00000
    104       1.9488      1.00000
    105       2.0169      1.00000
    106       2.1307      1.00000
    107       2.2066      1.00000
    108       2.2422      1.00000
    109       2.2986      1.00000
    110       2.3457      1.00000
    111       2.3779      1.00000
    112       2.4316      1.00000
    113       2.4616      1.00000
    114       2.4854      1.00000
    115       2.5302      1.00000
    116       2.5445      1.00000
    117       2.6172      1.00000
    118       2.6703      1.00000
    119       2.6987      1.00000
    120       2.7417      1.00000
    121       3.0199      1.00000
    122       3.0628      1.00000
    123       3.0857      1.00000
    124       3.1304      1.00000
    125       3.1832      1.00000
    126       3.2116      1.00000
    127       3.2296      1.00000
    128       3.2400      1.00000
    129       3.2705      1.00000
    130       3.2958      1.00000
    131       3.3409      1.00000
    132       3.4381      1.00000
    133       3.4635      1.00000
    134       3.5500      1.00000
    135       3.5866      1.00000
    136       3.6260      1.00000
    137       3.8664      1.00000
    138       3.9057      1.00000
    139       3.9381      1.00000
    140       3.9728      1.00000
    141       4.7422      0.00000
    142       4.7582      0.00000
    143       5.2890      0.00000
    144       5.3721      0.00000
    145       5.4913      0.00000
    146       5.5190      0.00000
    147       5.6300      0.00000
    148       5.6539      0.00000
    149       5.7531      0.00000
    150       5.7845      0.00000
    151       5.8651      0.00000
    152       5.9106      0.00000
    153       6.2195      0.00000
    154       6.2624      0.00000
    155       6.3235      0.00000
    156       6.3891      0.00000
    157       6.4244      0.00000
    158       6.5015      0.00000
    159       6.5384      0.00000
    160       6.6347      0.00000
    161       7.5089      0.00000
    162       7.6586      0.00000
    163       8.1418      0.00000
    164       8.2959      0.00000
    165       8.5828      0.00000
    166       8.7784      0.00000
    167       9.1649      0.00000
    168       9.2956      0.00000
    169      10.5377      0.00000
    170      10.5656      0.00000

 k-point   9 :       0.1250    0.2500    0.3750
  band No.  band energies     occupation 
      1     -33.9903      1.00000
      2     -33.9882      1.00000
      3     -33.9821      1.00000
      4     -33.9799      1.00000
      5     -33.9777      1.00000
      6     -33.9755      1.00000
      7     -33.9702      1.00000
      8     -33.9680      1.00000
      9     -15.7974      1.00000
     10     -15.7915      1.00000
     11     -15.7477      1.00000
     12     -15.7469      1.00000
     13     -15.6954      1.00000
     14     -15.6847      1.00000
     15     -15.6355      1.00000
     16     -15.6288      1.00000
     17     -15.4429      1.00000
     18     -15.4366      1.00000
     19     -15.3809      1.00000
     20     -15.3764      1.00000
     21     -15.3189      1.00000
     22     -15.3151      1.00000
     23     -15.2287      1.00000
     24     -15.2268      1.00000
     25     -15.1509      1.00000
     26     -15.1450      1.00000
     27     -15.0651      1.00000
     28     -15.0634      1.00000
     29     -15.0261      1.00000
     30     -15.0248      1.00000
     31     -15.0004      1.00000
     32     -14.9993      1.00000
     33     -13.6111      1.00000
     34     -13.5920      1.00000
     35     -13.1930      1.00000
     36     -13.1706      1.00000
     37     -13.1647      1.00000
     38     -13.1484      1.00000
     39     -13.0686      1.00000
     40     -13.0469      1.00000
     41     -12.9477      1.00000
     42     -12.9149      1.00000
     43     -12.8562      1.00000
     44     -12.8346      1.00000
     45     -12.8235      1.00000
     46     -12.8066      1.00000
     47     -12.7806      1.00000
     48     -12.7630      1.00000
     49     -12.7348      1.00000
     50     -12.7140      1.00000
     51     -12.7063      1.00000
     52     -12.6899      1.00000
     53     -12.5772      1.00000
     54     -12.5444      1.00000
     55     -12.5233      1.00000
     56     -12.5033      1.00000
     57      -1.8182      1.00000
     58      -1.7794      1.00000
     59      -1.7305      1.00000
     60      -1.6871      1.00000
     61      -1.6194      1.00000
     62      -1.5725      1.00000
     63      -1.2580      1.00000
     64      -1.2303      1.00000
     65      -1.1914      1.00000
     66      -1.1327      1.00000
     67      -1.1109      1.00000
     68      -1.0271      1.00000
     69      -0.9914      1.00000
     70      -0.9557      1.00000
     71      -0.9015      1.00000
     72      -0.8135      1.00000
     73      -0.7481      1.00000
     74      -0.6943      1.00000
     75      -0.6839      1.00000
     76      -0.6223      1.00000
     77      -0.5856      1.00000
     78      -0.5470      1.00000
     79      -0.4730      1.00000
     80      -0.3948      1.00000
     81      -0.3604      1.00000
     82      -0.3229      1.00000
     83      -0.2667      1.00000
     84      -0.2425      1.00000
     85      -0.2119      1.00000
     86      -0.1616      1.00000
     87      -0.1367      1.00000
     88      -0.0745      1.00000
     89      -0.0541      1.00000
     90       0.0570      1.00000
     91       0.1287      1.00000
     92       0.1673      1.00000
     93       0.4508      1.00000
     94       0.5123      1.00000
     95       0.5948      1.00000
     96       0.7135      1.00000
     97       0.7891      1.00000
     98       0.8797      1.00000
     99       0.9722      1.00000
    100       1.1021      1.00000
    101       1.1372      1.00000
    102       1.2418      1.00000
    103       1.5059      1.00000
    104       1.6283      1.00000
    105       1.9557      1.00000
    106       1.9794      1.00000
    107       2.0658      1.00000
    108       2.1046      1.00000
    109       2.2431      1.00000
    110       2.2988      1.00000
    111       2.3525      1.00000
    112       2.3765      1.00000
    113       2.4289      1.00000
    114       2.4960      1.00000
    115       2.5216      1.00000
    116       2.5546      1.00000
    117       2.6541      1.00000
    118       2.7075      1.00000
    119       2.7873      1.00000
    120       2.8250      1.00000
    121       2.8458      1.00000
    122       2.8887      1.00000
    123       2.9140      1.00000
    124       2.9878      1.00000
    125       3.0123      1.00000
    126       3.0901      1.00000
    127       3.1794      1.00000
    128       3.2174      1.00000
    129       3.3131      1.00000
    130       3.4238      1.00000
    131       3.4765      1.00000
    132       3.5554      1.00000
    133       3.6166      1.00000
    134       3.6544      1.00000
    135       3.7058      1.00000
    136       3.7328      1.00000
    137       3.7882      1.00000
    138       3.8035      1.00000
    139       3.9189      1.00000
    140       3.9313      1.00000
    141       5.3535      0.00000
    142       5.4632      0.00000
    143       5.6178      0.00000
    144       5.7023      0.00000
    145       5.7467      0.00000
    146       5.7678      0.00000
    147       5.8772      0.00000
    148       5.9093      0.00000
    149       5.9742      0.00000
    150       6.0122      0.00000
    151       6.0303      0.00000
    152       6.1086      0.00000
    153       6.1201      0.00000
    154       6.1494      0.00000
    155       6.2201      0.00000
    156       6.2529      0.00000
    157       6.3858      0.00000
    158       6.4614      0.00000
    159       6.6672      0.00000
    160       6.8244      0.00000
    161       7.4822      0.00000
    162       7.6156      0.00000
    163       7.9661      0.00000
    164       8.0702      0.00000
    165       8.2064      0.00000
    166       8.2361      0.00000
    167       8.6310      0.00000
    168       8.8055      0.00000
    169      10.8024      0.00000
    170      10.8161      0.00000

 k-point  10 :       0.3750    0.2500    0.3750
  band No.  band energies     occupation 
      1     -33.9867      1.00000
      2     -33.9846      1.00000
      3     -33.9824      1.00000
      4     -33.9802      1.00000
      5     -33.9772      1.00000
      6     -33.9750      1.00000
      7     -33.9731      1.00000
      8     -33.9710      1.00000
      9     -15.9207      1.00000
     10     -15.9147      1.00000
     11     -15.8905      1.00000
     12     -15.8797      1.00000
     13     -15.7223      1.00000
     14     -15.7132      1.00000
     15     -15.7072      1.00000
     16     -15.7002      1.00000
     17     -15.4653      1.00000
     18     -15.4615      1.00000
     19     -15.4233      1.00000
     20     -15.4173      1.00000
     21     -15.2291      1.00000
     22     -15.2269      1.00000
     23     -15.2084      1.00000
     24     -15.2054      1.00000
     25     -15.0447      1.00000
     26     -15.0406      1.00000
     27     -15.0071      1.00000
     28     -15.0055      1.00000
     29     -14.9868      1.00000
     30     -14.9859      1.00000
     31     -14.9679      1.00000
     32     -14.9663      1.00000
     33     -13.3625      1.00000
     34     -13.3471      1.00000
     35     -13.2620      1.00000
     36     -13.2385      1.00000
     37     -13.2312      1.00000
     38     -13.1966      1.00000
     39     -13.0352      1.00000
     40     -13.0081      1.00000
     41     -12.9644      1.00000
     42     -12.9476      1.00000
     43     -12.9429      1.00000
     44     -12.9110      1.00000
     45     -12.8628      1.00000
     46     -12.8373      1.00000
     47     -12.8007      1.00000
     48     -12.7789      1.00000
     49     -12.6790      1.00000
     50     -12.6495      1.00000
     51     -12.6103      1.00000
     52     -12.5832      1.00000
     53     -12.5445      1.00000
     54     -12.5256      1.00000
     55     -12.5114      1.00000
     56     -12.4981      1.00000
     57      -1.9652      1.00000
     58      -1.9408      1.00000
     59      -1.8351      1.00000
     60      -1.8044      1.00000
     61      -1.6987      1.00000
     62      -1.6523      1.00000
     63      -1.6007      1.00000
     64      -1.5614      1.00000
     65      -1.4010      1.00000
     66      -1.3481      1.00000
     67      -1.3170      1.00000
     68      -1.2859      1.00000
     69      -1.2389      1.00000
     70      -1.1920      1.00000
     71      -1.1594      1.00000
     72      -1.1039      1.00000
     73      -0.4292      1.00000
     74      -0.4031      1.00000
     75      -0.3493      1.00000
     76      -0.3306      1.00000
     77      -0.2975      1.00000
     78      -0.2641      1.00000
     79      -0.1679      1.00000
     80      -0.1542      1.00000
     81      -0.1286      1.00000
     82      -0.1103      1.00000
     83      -0.0886      1.00000
     84      -0.0161      1.00000
     85       0.0105      1.00000
     86       0.0343      1.00000
     87       0.1248      1.00000
     88       0.1593      1.00000
     89       0.2339      1.00000
     90       0.2799      1.00000
     91       0.3258      1.00000
     92       0.3883      1.00000
     93       0.5659      1.00000
     94       0.6518      1.00000
     95       0.6808      1.00000
     96       0.7334      1.00000
     97       0.9414      1.00000
     98       1.0119      1.00000
     99       1.2844      1.00000
    100       1.3548      1.00000
    101       1.4153      1.00000
    102       1.4495      1.00000
    103       1.5869      1.00000
    104       1.6288      1.00000
    105       1.6571      1.00000
    106       1.7285      1.00000
    107       1.7968      1.00000
    108       1.8358      1.00000
    109       1.8802      1.00000
    110       1.9041      1.00000
    111       2.0041      1.00000
    112       2.0839      1.00000
    113       2.1299      1.00000
    114       2.1501      1.00000
    115       2.2243      1.00000
    116       2.3303      1.00000
    117       2.4472      1.00000
    118       2.4640      1.00000
    119       2.4836      1.00000
    120       2.5335      1.00000
    121       2.5582      1.00000
    122       2.5768      1.00000
    123       2.6032      1.00000
    124       2.6819      1.00000
    125       3.1549      1.00000
    126       3.2073      1.00000
    127       3.2253      1.00000
    128       3.2615      1.00000
    129       3.3089      1.00000
    130       3.3409      1.00000
    131       3.4053      1.00000
    132       3.4459      1.00000
    133       3.6537      1.00000
    134       3.6991      1.00000
    135       3.7814      1.00000
    136       3.8275      1.00000
    137       3.9382      1.00000
    138       3.9909      1.00000
    139       4.0484      1.00000
    140       4.0887      1.00000
    141       5.0154      0.00000
    142       5.1311      0.00000
    143       5.3408      0.00000
    144       5.4779      0.00000
    145       5.6650      0.00000
    146       5.7353      0.00000
    147       5.7700      0.00000
    148       5.8704      0.00000
    149       5.8928      0.00000
    150       5.9507      0.00000
    151       6.0151      0.00000
    152       6.0625      0.00000
    153       6.1781      0.00000
    154       6.2300      0.00000
    155       6.2920      0.00000
    156       6.3747      0.00000
    157       6.4508      0.00000
    158       6.4812      0.00000
    159       6.6498      0.00000
    160       6.6818      0.00000
    161       7.3374      0.00000
    162       7.4369      0.00000
    163       7.6258      0.00000
    164       7.7707      0.00000
    165       8.5618      0.00000
    166       8.7411      0.00000
    167       8.8471      0.00000
    168       9.0364      0.00000
    169      11.0157      0.00000
    170      11.0206      0.00000

 k-point  11 :      -0.3750    0.2500    0.3750
  band No.  band energies     occupation 
      1     -33.9867      1.00000
      2     -33.9846      1.00000
      3     -33.9824      1.00000
      4     -33.9803      1.00000
      5     -33.9772      1.00000
      6     -33.9750      1.00000
      7     -33.9731      1.00000
      8     -33.9710      1.00000
      9     -15.9219      1.00000
     10     -15.9113      1.00000
     11     -15.8900      1.00000
     12     -15.8821      1.00000
     13     -15.7206      1.00000
     14     -15.7140      1.00000
     15     -15.7060      1.00000
     16     -15.7024      1.00000
     17     -15.4670      1.00000
     18     -15.4603      1.00000
     19     -15.4219      1.00000
     20     -15.4186      1.00000
     21     -15.2297      1.00000
     22     -15.2265      1.00000
     23     -15.2085      1.00000
     24     -15.2050      1.00000
     25     -15.0440      1.00000
     26     -15.0422      1.00000
     27     -15.0075      1.00000
     28     -15.0054      1.00000
     29     -14.9870      1.00000
     30     -14.9855      1.00000
     31     -14.9677      1.00000
     32     -14.9659      1.00000
     33     -13.3684      1.00000
     34     -13.3357      1.00000
     35     -13.2592      1.00000
     36     -13.2440      1.00000
     37     -13.2218      1.00000
     38     -13.2059      1.00000
     39     -13.0338      1.00000
     40     -13.0164      1.00000
     41     -12.9676      1.00000
     42     -12.9438      1.00000
     43     -12.9386      1.00000
     44     -12.9130      1.00000
     45     -12.8656      1.00000
     46     -12.8336      1.00000
     47     -12.8070      1.00000
     48     -12.7651      1.00000
     49     -12.6736      1.00000
     50     -12.6642      1.00000
     51     -12.6084      1.00000
     52     -12.5867      1.00000
     53     -12.5474      1.00000
     54     -12.5240      1.00000
     55     -12.5187      1.00000
     56     -12.4855      1.00000
     57      -1.9700      1.00000
     58      -1.9372      1.00000
     59      -1.8334      1.00000
     60      -1.8009      1.00000
     61      -1.6860      1.00000
     62      -1.6667      1.00000
     63      -1.6040      1.00000
     64      -1.5609      1.00000
     65      -1.4008      1.00000
     66      -1.3651      1.00000
     67      -1.3034      1.00000
     68      -1.2779      1.00000
     69      -1.2312      1.00000
     70      -1.1993      1.00000
     71      -1.1768      1.00000
     72      -1.0929      1.00000
     73      -0.4393      1.00000
     74      -0.3943      1.00000
     75      -0.3471      1.00000
     76      -0.3134      1.00000
     77      -0.2938      1.00000
     78      -0.2811      1.00000
     79      -0.1687      1.00000
     80      -0.1512      1.00000
     81      -0.1278      1.00000
     82      -0.1124      1.00000
     83      -0.0975      1.00000
     84      -0.0203      1.00000
     85       0.0099      1.00000
     86       0.0364      1.00000
     87       0.1223      1.00000
     88       0.1667      1.00000
     89       0.2502      1.00000
     90       0.2788      1.00000
     91       0.3279      1.00000
     92       0.3827      1.00000
     93       0.5655      1.00000
     94       0.6432      1.00000
     95       0.6709      1.00000
     96       0.7436      1.00000
     97       0.9229      1.00000
     98       1.0282      1.00000
     99       1.2950      1.00000
    100       1.3434      1.00000
    101       1.3793      1.00000
    102       1.4859      1.00000
    103       1.5943      1.00000
    104       1.6135      1.00000
    105       1.6765      1.00000
    106       1.7291      1.00000
    107       1.8199      1.00000
    108       1.8265      1.00000
    109       1.8654      1.00000
    110       1.8979      1.00000
    111       2.0030      1.00000
    112       2.0707      1.00000
    113       2.1235      1.00000
    114       2.1627      1.00000
    115       2.2230      1.00000
    116       2.3457      1.00000
    117       2.4302      1.00000
    118       2.4822      1.00000
    119       2.4972      1.00000
    120       2.5144      1.00000
    121       2.5484      1.00000
    122       2.5889      1.00000
    123       2.6163      1.00000
    124       2.6609      1.00000
    125       3.1606      1.00000
    126       3.2099      1.00000
    127       3.2292      1.00000
    128       3.2622      1.00000
    129       3.2932      1.00000
    130       3.3206      1.00000
    131       3.3998      1.00000
    132       3.4745      1.00000
    133       3.6547      1.00000
    134       3.7030      1.00000
    135       3.7925      1.00000
    136       3.8198      1.00000
    137       3.9471      1.00000
    138       3.9802      1.00000
    139       4.0493      1.00000
    140       4.0828      1.00000
    141       5.0151      0.00000
    142       5.1226      0.00000
    143       5.3402      0.00000
    144       5.4799      0.00000
    145       5.6622      0.00000
    146       5.7372      0.00000
    147       5.7786      0.00000
    148       5.8645      0.00000
    149       5.8995      0.00000
    150       5.9394      0.00000
    151       6.0320      0.00000
    152       6.0695      0.00000
    153       6.1706      0.00000
    154       6.2222      0.00000
    155       6.3086      0.00000
    156       6.3630      0.00000
    157       6.4569      0.00000
    158       6.4766      0.00000
    159       6.6494      0.00000
    160       6.6780      0.00000
    161       7.3353      0.00000
    162       7.4380      0.00000
    163       7.6192      0.00000
    164       7.7770      0.00000
    165       8.5577      0.00000
    166       8.7463      0.00000
    167       8.8491      0.00000
    168       9.0337      0.00000
    169      11.0137      0.00000
    170      11.0225      0.00000

 k-point  12 :      -0.1250    0.2500    0.3750
  band No.  band energies     occupation 
      1     -33.9903      1.00000
      2     -33.9882      1.00000
      3     -33.9821      1.00000
      4     -33.9799      1.00000
      5     -33.9777      1.00000
      6     -33.9755      1.00000
      7     -33.9702      1.00000
      8     -33.9681      1.00000
      9     -15.7982      1.00000
     10     -15.7892      1.00000
     11     -15.7508      1.00000
     12     -15.7429      1.00000
     13     -15.6932      1.00000
     14     -15.6894      1.00000
     15     -15.6340      1.00000
     16     -15.6299      1.00000
     17     -15.4404      1.00000
     18     -15.4386      1.00000
     19     -15.3825      1.00000
     20     -15.3763      1.00000
     21     -15.3195      1.00000
     22     -15.3146      1.00000
     23     -15.2284      1.00000
     24     -15.2269      1.00000
     25     -15.1482      1.00000
     26     -15.1480      1.00000
     27     -15.0653      1.00000
     28     -15.0629      1.00000
     29     -15.0264      1.00000
     30     -15.0247      1.00000
     31     -15.0006      1.00000
     32     -14.9987      1.00000
     33     -13.6123      1.00000
     34     -13.5894      1.00000
     35     -13.1909      1.00000
     36     -13.1718      1.00000
     37     -13.1706      1.00000
     38     -13.1425      1.00000
     39     -13.0730      1.00000
     40     -13.0398      1.00000
     41     -12.9427      1.00000
     42     -12.9178      1.00000
     43     -12.8521      1.00000
     44     -12.8338      1.00000
     45     -12.8277      1.00000
     46     -12.8214      1.00000
     47     -12.7856      1.00000
     48     -12.7619      1.00000
     49     -12.7370      1.00000
     50     -12.7198      1.00000
     51     -12.7026      1.00000
     52     -12.6729      1.00000
     53     -12.5724      1.00000
     54     -12.5534      1.00000
     55     -12.5260      1.00000
     56     -12.4978      1.00000
     57      -1.8281      1.00000
     58      -1.7695      1.00000
     59      -1.7274      1.00000
     60      -1.6808      1.00000
     61      -1.6093      1.00000
     62      -1.5914      1.00000
     63      -1.2789      1.00000
     64      -1.2145      1.00000
     65      -1.1786      1.00000
     66      -1.1453      1.00000
     67      -1.1042      1.00000
     68      -1.0504      1.00000
     69      -0.9805      1.00000
     70      -0.9496      1.00000
     71      -0.8907      1.00000
     72      -0.8218      1.00000
     73      -0.7329      1.00000
     74      -0.7045      1.00000
     75      -0.6781      1.00000
     76      -0.6364      1.00000
     77      -0.6154      1.00000
     78      -0.5023      1.00000
     79      -0.4590      1.00000
     80      -0.3863      1.00000
     81      -0.3688      1.00000
     82      -0.3485      1.00000
     83      -0.2717      1.00000
     84      -0.2532      1.00000
     85      -0.2272      1.00000
     86      -0.1450      1.00000
     87      -0.1193      1.00000
     88      -0.0823      1.00000
     89      -0.0368      1.00000
     90       0.0423      1.00000
     91       0.1319      1.00000
     92       0.1732      1.00000
     93       0.4409      1.00000
     94       0.5139      1.00000
     95       0.6085      1.00000
     96       0.7025      1.00000
     97       0.7661      1.00000
     98       0.8971      1.00000
     99       0.9901      1.00000
    100       1.0865      1.00000
    101       1.1483      1.00000
    102       1.2374      1.00000
    103       1.4978      1.00000
    104       1.6346      1.00000
    105       1.9747      1.00000
    106       1.9888      1.00000
    107       2.0590      1.00000
    108       2.0802      1.00000
    109       2.2047      1.00000
    110       2.3061      1.00000
    111       2.3614      1.00000
    112       2.3904      1.00000
    113       2.4534      1.00000
    114       2.4883      1.00000
    115       2.5076      1.00000
    116       2.5731      1.00000
    117       2.6516      1.00000
    118       2.6960      1.00000
    119       2.7833      1.00000
    120       2.8192      1.00000
    121       2.8388      1.00000
    122       2.9005      1.00000
    123       2.9370      1.00000
    124       2.9717      1.00000
    125       3.0331      1.00000
    126       3.0654      1.00000
    127       3.1627      1.00000
    128       3.2374      1.00000
    129       3.3164      1.00000
    130       3.4282      1.00000
    131       3.5004      1.00000
    132       3.5200      1.00000
    133       3.6163      1.00000
    134       3.6755      1.00000
    135       3.6976      1.00000
    136       3.7156      1.00000
    137       3.7967      1.00000
    138       3.8139      1.00000
    139       3.9130      1.00000
    140       3.9288      1.00000
    141       5.3453      0.00000
    142       5.4493      0.00000
    143       5.6137      0.00000
    144       5.7132      0.00000
    145       5.7340      0.00000
    146       5.8015      0.00000
    147       5.8681      0.00000
    148       5.9087      0.00000
    149       5.9750      0.00000
    150       6.0045      0.00000
    151       6.0432      0.00000
    152       6.1073      0.00000
    153       6.1497      0.00000
    154       6.1619      0.00000
    155       6.2111      0.00000
    156       6.2375      0.00000
    157       6.3655      0.00000
    158       6.4680      0.00000
    159       6.6509      0.00000
    160       6.8330      0.00000
    161       7.4937      0.00000
    162       7.6061      0.00000
    163       7.9737      0.00000
    164       8.0515      0.00000
    165       8.1946      0.00000
    166       8.2593      0.00000
    167       8.6314      0.00000
    168       8.8044      0.00000
    169      10.8044      0.00000
    170      10.8099      0.00000

 k-point  13 :       0.1250   -0.2500    0.3750
  band No.  band energies     occupation 
      1     -33.9903      1.00000
      2     -33.9882      1.00000
      3     -33.9821      1.00000
      4     -33.9799      1.00000
      5     -33.9777      1.00000
      6     -33.9755      1.00000
      7     -33.9702      1.00000
      8     -33.9680      1.00000
      9     -15.7973      1.00000
     10     -15.7913      1.00000
     11     -15.7510      1.00000
     12     -15.7424      1.00000
     13     -15.6951      1.00000
     14     -15.6864      1.00000
     15     -15.6345      1.00000
     16     -15.6298      1.00000
     17     -15.4425      1.00000
     18     -15.4378      1.00000
     19     -15.3804      1.00000
     20     -15.3765      1.00000
     21     -15.3189      1.00000
     22     -15.3145      1.00000
     23     -15.2286      1.00000
     24     -15.2270      1.00000
     25     -15.1501      1.00000
     26     -15.1456      1.00000
     27     -15.0651      1.00000
     28     -15.0634      1.00000
     29     -15.0265      1.00000
     30     -15.0245      1.00000
     31     -15.0009      1.00000
     32     -14.9990      1.00000
     33     -13.6113      1.00000
     34     -13.5920      1.00000
     35     -13.1922      1.00000
     36     -13.1725      1.00000
     37     -13.1678      1.00000
     38     -13.1432      1.00000
     39     -13.0722      1.00000
     40     -13.0399      1.00000
     41     -12.9408      1.00000
     42     -12.9255      1.00000
     43     -12.8531      1.00000
     44     -12.8319      1.00000
     45     -12.8283      1.00000
     46     -12.8109      1.00000
     47     -12.7819      1.00000
     48     -12.7674      1.00000
     49     -12.7406      1.00000
     50     -12.7205      1.00000
     51     -12.6976      1.00000
     52     -12.6748      1.00000
     53     -12.5730      1.00000
     54     -12.5499      1.00000
     55     -12.5263      1.00000
     56     -12.5020      1.00000
     57      -1.8236      1.00000
     58      -1.7724      1.00000
     59      -1.7362      1.00000
     60      -1.6766      1.00000
     61      -1.6067      1.00000
     62      -1.5904      1.00000
     63      -1.2758      1.00000
     64      -1.2237      1.00000
     65      -1.1759      1.00000
     66      -1.1393      1.00000
     67      -1.1009      1.00000
     68      -1.0485      1.00000
     69      -0.9903      1.00000
     70      -0.9403      1.00000
     71      -0.9053      1.00000
     72      -0.8214      1.00000
     73      -0.7390      1.00000
     74      -0.7148      1.00000
     75      -0.6597      1.00000
     76      -0.6322      1.00000
     77      -0.5922      1.00000
     78      -0.5292      1.00000
     79      -0.4561      1.00000
     80      -0.3859      1.00000
     81      -0.3742      1.00000
     82      -0.3452      1.00000
     83      -0.2721      1.00000
     84      -0.2511      1.00000
     85      -0.2108      1.00000
     86      -0.1546      1.00000
     87      -0.1279      1.00000
     88      -0.0813      1.00000
     89      -0.0396      1.00000
     90       0.0480      1.00000
     91       0.1303      1.00000
     92       0.1713      1.00000
     93       0.4489      1.00000
     94       0.5033      1.00000
     95       0.6102      1.00000
     96       0.7035      1.00000
     97       0.7799      1.00000
     98       0.8810      1.00000
     99       0.9858      1.00000
    100       1.0959      1.00000
    101       1.1460      1.00000
    102       1.2380      1.00000
    103       1.5118      1.00000
    104       1.6207      1.00000
    105       1.9581      1.00000
    106       1.9984      1.00000
    107       2.0642      1.00000
    108       2.0822      1.00000
    109       2.2078      1.00000
    110       2.3097      1.00000
    111       2.3577      1.00000
    112       2.3905      1.00000
    113       2.4596      1.00000
    114       2.4831      1.00000
    115       2.5038      1.00000
    116       2.5723      1.00000
    117       2.6439      1.00000
    118       2.7068      1.00000
    119       2.7891      1.00000
    120       2.8158      1.00000
    121       2.8344      1.00000
    122       2.9061      1.00000
    123       2.9333      1.00000
    124       2.9751      1.00000
    125       3.0362      1.00000
    126       3.0558      1.00000
    127       3.1633      1.00000
    128       3.2371      1.00000
    129       3.3125      1.00000
    130       3.4289      1.00000
    131       3.5051      1.00000
    132       3.5217      1.00000
    133       3.6268      1.00000
    134       3.6570      1.00000
    135       3.6918      1.00000
    136       3.7321      1.00000
    137       3.7872      1.00000
    138       3.8162      1.00000
    139       3.9129      1.00000
    140       3.9314      1.00000
    141       5.3397      0.00000
    142       5.4579      0.00000
    143       5.6154      0.00000
    144       5.7119      0.00000
    145       5.7482      0.00000
    146       5.7911      0.00000
    147       5.8682      0.00000
    148       5.9203      0.00000
    149       5.9493      0.00000
    150       5.9952      0.00000
    151       6.0709      0.00000
    152       6.0885      0.00000
    153       6.1335      0.00000
    154       6.1664      0.00000
    155       6.2013      0.00000
    156       6.2570      0.00000
    157       6.3895      0.00000
    158       6.4545      0.00000
    159       6.6487      0.00000
    160       6.8349      0.00000
    161       7.4924      0.00000
    162       7.6052      0.00000
    163       7.9654      0.00000
    164       8.0668      0.00000
    165       8.2112      0.00000
    166       8.2362      0.00000
    167       8.6287      0.00000
    168       8.8076      0.00000
    169      10.8007      0.00000
    170      10.8152      0.00000

 k-point  14 :       0.3750   -0.2500    0.3750
  band No.  band energies     occupation 
      1     -33.9867      1.00000
      2     -33.9846      1.00000
      3     -33.9824      1.00000
      4     -33.9802      1.00000
      5     -33.9772      1.00000
      6     -33.9750      1.00000
      7     -33.9731      1.00000
      8     -33.9710      1.00000
      9     -15.9207      1.00000
     10     -15.9147      1.00000
     11     -15.8910      1.00000
     12     -15.8790      1.00000
     13     -15.7212      1.00000
     14     -15.7151      1.00000
     15     -15.7076      1.00000
     16     -15.6994      1.00000
     17     -15.4665      1.00000
     18     -15.4605      1.00000
     19     -15.4235      1.00000
     20     -15.4171      1.00000
     21     -15.2287      1.00000
     22     -15.2272      1.00000
     23     -15.2073      1.00000
     24     -15.2062      1.00000
     25     -15.0441      1.00000
     26     -15.0411      1.00000
     27     -15.0072      1.00000
     28     -15.0055      1.00000
     29     -14.9866      1.00000
     30     -14.9862      1.00000
     31     -14.9678      1.00000
     32     -14.9664      1.00000
     33     -13.3671      1.00000
     34     -13.3406      1.00000
     35     -13.2606      1.00000
     36     -13.2402      1.00000
     37     -13.2251      1.00000
     38     -13.2056      1.00000
     39     -13.0376      1.00000
     40     -13.0035      1.00000
     41     -12.9647      1.00000
     42     -12.9458      1.00000
     43     -12.9390      1.00000
     44     -12.9203      1.00000
     45     -12.8675      1.00000
     46     -12.8301      1.00000
     47     -12.8073      1.00000
     48     -12.7673      1.00000
     49     -12.6757      1.00000
     50     -12.6566      1.00000
     51     -12.6046      1.00000
     52     -12.5919      1.00000
     53     -12.5451      1.00000
     54     -12.5247      1.00000
     55     -12.5178      1.00000
     56     -12.4898      1.00000
     57      -1.9691      1.00000
     58      -1.9374      1.00000
     59      -1.8370      1.00000
     60      -1.7999      1.00000
     61      -1.6845      1.00000
     62      -1.6665      1.00000
     63      -1.6032      1.00000
     64      -1.5605      1.00000
     65      -1.4029      1.00000
     66      -1.3609      1.00000
     67      -1.3025      1.00000
     68      -1.2704      1.00000
     69      -1.2477      1.00000
     70      -1.2008      1.00000
     71      -1.1689      1.00000
     72      -1.0942      1.00000
     73      -0.4404      1.00000
     74      -0.3953      1.00000
     75      -0.3441      1.00000
     76      -0.3138      1.00000
     77      -0.2956      1.00000
     78      -0.2790      1.00000
     79      -0.1716      1.00000
     80      -0.1548      1.00000
     81      -0.1235      1.00000
     82      -0.1092      1.00000
     83      -0.0906      1.00000
     84      -0.0286      1.00000
     85       0.0114      1.00000
     86       0.0310      1.00000
     87       0.1282      1.00000
     88       0.1690      1.00000
     89       0.2515      1.00000
     90       0.2716      1.00000
     91       0.3238      1.00000
     92       0.3892      1.00000
     93       0.5627      1.00000
     94       0.6412      1.00000
     95       0.6753      1.00000
     96       0.7416      1.00000
     97       0.9214      1.00000
     98       1.0321      1.00000
     99       1.3045      1.00000
    100       1.3339      1.00000
    101       1.3809      1.00000
    102       1.4834      1.00000
    103       1.5896      1.00000
    104       1.6272      1.00000
    105       1.6713      1.00000
    106       1.7238      1.00000
    107       1.7974      1.00000
    108       1.8256      1.00000
    109       1.8884      1.00000
    110       1.8989      1.00000
    111       2.0067      1.00000
    112       2.0767      1.00000
    113       2.1164      1.00000
    114       2.1668      1.00000
    115       2.2146      1.00000
    116       2.3424      1.00000
    117       2.4333      1.00000
    118       2.4745      1.00000
    119       2.4982      1.00000
    120       2.5247      1.00000
    121       2.5561      1.00000
    122       2.5903      1.00000
    123       2.6097      1.00000
    124       2.6586      1.00000
    125       3.1724      1.00000
    126       3.2037      1.00000
    127       3.2253      1.00000
    128       3.2508      1.00000
    129       3.2952      1.00000
    130       3.3232      1.00000
    131       3.4027      1.00000
    132       3.4767      1.00000
    133       3.6550      1.00000
    134       3.7007      1.00000
    135       3.7972      1.00000
    136       3.8161      1.00000
    137       3.9468      1.00000
    138       3.9790      1.00000
    139       4.0529      1.00000
    140       4.0804      1.00000
    141       5.0141      0.00000
    142       5.1285      0.00000
    143       5.3366      0.00000
    144       5.4781      0.00000
    145       5.6795      0.00000
    146       5.7163      0.00000
    147       5.7739      0.00000
    148       5.8751      0.00000
    149       5.8959      0.00000
    150       5.9523      0.00000
    151       6.0356      0.00000
    152       6.0452      0.00000
    153       6.1711      0.00000
    154       6.2365      0.00000
    155       6.3060      0.00000
    156       6.3589      0.00000
    157       6.4582      0.00000
    158       6.4788      0.00000
    159       6.6490      0.00000
    160       6.6763      0.00000
    161       7.3357      0.00000
    162       7.4398      0.00000
    163       7.6185      0.00000
    164       7.7762      0.00000
    165       8.5575      0.00000
    166       8.7470      0.00000
    167       8.8473      0.00000
    168       9.0347      0.00000
    169      11.0145      0.00000
    170      11.0215      0.00000

 k-point  15 :      -0.3750   -0.2500    0.3750
  band No.  band energies     occupation 
      1     -33.9867      1.00000
      2     -33.9846      1.00000
      3     -33.9824      1.00000
      4     -33.9803      1.00000
      5     -33.9772      1.00000
      6     -33.9750      1.00000
      7     -33.9731      1.00000
      8     -33.9710      1.00000
      9     -15.9218      1.00000
     10     -15.9115      1.00000
     11     -15.8892      1.00000
     12     -15.8831      1.00000
     13     -15.7220      1.00000
     14     -15.7115      1.00000
     15     -15.7065      1.00000
     16     -15.7026      1.00000
     17     -15.4663      1.00000
     18     -15.4607      1.00000
     19     -15.4222      1.00000
     20     -15.4184      1.00000
     21     -15.2297      1.00000
     22     -15.2266      1.00000
     23     -15.2085      1.00000
     24     -15.2051      1.00000
     25     -15.0446      1.00000
     26     -15.0416      1.00000
     27     -15.0071      1.00000
     28     -15.0056      1.00000
     29     -14.9870      1.00000
     30     -14.9855      1.00000
     31     -14.9680      1.00000
     32     -14.9656      1.00000
     33     -13.3640      1.00000
     34     -13.3427      1.00000
     35     -13.2610      1.00000
     36     -13.2434      1.00000
     37     -13.2256      1.00000
     38     -13.1967      1.00000
     39     -13.0314      1.00000
     40     -13.0200      1.00000
     41     -12.9681      1.00000
     42     -12.9493      1.00000
     43     -12.9378      1.00000
     44     -12.9052      1.00000
     45     -12.8616      1.00000
     46     -12.8386      1.00000
     47     -12.8006      1.00000
     48     -12.7786      1.00000
     49     -12.6787      1.00000
     50     -12.6572      1.00000
     51     -12.6104      1.00000
     52     -12.5807      1.00000
     53     -12.5438      1.00000
     54     -12.5252      1.00000
     55     -12.5115      1.00000
     56     -12.4959      1.00000
     57      -1.9654      1.00000
     58      -1.9413      1.00000
     59      -1.8326      1.00000
     60      -1.8039      1.00000
     61      -1.6981      1.00000
     62      -1.6553      1.00000
     63      -1.6057      1.00000
     64      -1.5573      1.00000
     65      -1.3994      1.00000
     66      -1.3562      1.00000
     67      -1.3089      1.00000
     68      -1.2813      1.00000
     69      -1.2512      1.00000
     70      -1.1821      1.00000
     71      -1.1537      1.00000
     72      -1.1127      1.00000
     73      -0.4294      1.00000
     74      -0.4046      1.00000
     75      -0.3435      1.00000
     76      -0.3310      1.00000
     77      -0.2947      1.00000
     78      -0.2711      1.00000
     79      -0.1683      1.00000
     80      -0.1388      1.00000
     81      -0.1284      1.00000
     82      -0.1156      1.00000
     83      -0.0991      1.00000
     84      -0.0223      1.00000
     85       0.0102      1.00000
     86       0.0393      1.00000
     87       0.1311      1.00000
     88       0.1610      1.00000
     89       0.2271      1.00000
     90       0.2803      1.00000
     91       0.3303      1.00000
     92       0.3806      1.00000
     93       0.5685      1.00000
     94       0.6529      1.00000
     95       0.6787      1.00000
     96       0.7378      1.00000
     97       0.9472      1.00000
     98       1.0046      1.00000
     99       1.2828      1.00000
    100       1.3549      1.00000
    101       1.4103      1.00000
    102       1.4572      1.00000
    103       1.5947      1.00000
    104       1.6091      1.00000
    105       1.6643      1.00000
    106       1.7373      1.00000
    107       1.8089      1.00000
    108       1.8344      1.00000
    109       1.8776      1.00000
    110       1.8907      1.00000
    111       2.0076      1.00000
    112       2.0714      1.00000
    113       2.1300      1.00000
    114       2.1550      1.00000
    115       2.2298      1.00000
    116       2.3299      1.00000
    117       2.4479      1.00000
    118       2.4680      1.00000
    119       2.4822      1.00000
    120       2.5222      1.00000
    121       2.5574      1.00000
    122       2.5728      1.00000
    123       2.6070      1.00000
    124       2.6906      1.00000
    125       3.1483      1.00000
    126       3.2130      1.00000
    127       3.2282      1.00000
    128       3.2672      1.00000
    129       3.3063      1.00000
    130       3.3413      1.00000
    131       3.4005      1.00000
    132       3.4444      1.00000
    133       3.6522      1.00000
    134       3.7004      1.00000
    135       3.7823      1.00000
    136       3.8264      1.00000
    137       3.9379      1.00000
    138       3.9933      1.00000
    139       4.0472      1.00000
    140       4.0888      1.00000
    141       5.0147      0.00000
    142       5.1258      0.00000
    143       5.3423      0.00000
    144       5.4802      0.00000
    145       5.6665      0.00000
    146       5.7235      0.00000
    147       5.7875      0.00000
    148       5.8627      0.00000
    149       5.9096      0.00000
    150       5.9345      0.00000
    151       6.0136      0.00000
    152       6.0747      0.00000
    153       6.1824      0.00000
    154       6.2132      0.00000
    155       6.2931      0.00000
    156       6.3783      0.00000
    157       6.4514      0.00000
    158       6.4789      0.00000
    159       6.6501      0.00000
    160       6.6819      0.00000
    161       7.3367      0.00000
    162       7.4367      0.00000
    163       7.6253      0.00000
    164       7.7719      0.00000
    165       8.5613      0.00000
    166       8.7427      0.00000
    167       8.8464      0.00000
    168       9.0362      0.00000
    169      11.0154      0.00000
    170      11.0208      0.00000

 k-point  16 :      -0.1250   -0.2500    0.3750
  band No.  band energies     occupation 
      1     -33.9903      1.00000
      2     -33.9882      1.00000
      3     -33.9821      1.00000
      4     -33.9799      1.00000
      5     -33.9777      1.00000
      6     -33.9755      1.00000
      7     -33.9702      1.00000
      8     -33.9681      1.00000
      9     -15.7978      1.00000
     10     -15.7898      1.00000
     11     -15.7496      1.00000
     12     -15.7450      1.00000
     13     -15.6966      1.00000
     14     -15.6846      1.00000
     15     -15.6339      1.00000
     16     -15.6301      1.00000
     17     -15.4407      1.00000
     18     -15.4375      1.00000
     19     -15.3823      1.00000
     20     -15.3770      1.00000
     21     -15.3200      1.00000
     22     -15.3146      1.00000
     23     -15.2283      1.00000
     24     -15.2270      1.00000
     25     -15.1503      1.00000
     26     -15.1460      1.00000
     27     -15.0659      1.00000
     28     -15.0623      1.00000
     29     -15.0266      1.00000
     30     -15.0244      1.00000
     31     -15.0007      1.00000
     32     -14.9985      1.00000
     33     -13.6121      1.00000
     34     -13.5896      1.00000
     35     -13.1919      1.00000
     36     -13.1706      1.00000
     37     -13.1677      1.00000
     38     -13.1466      1.00000
     39     -13.0680      1.00000
     40     -13.0479      1.00000
     41     -12.9476      1.00000
     42     -12.9097      1.00000
     43     -12.8561      1.00000
     44     -12.8348      1.00000
     45     -12.8253      1.00000
     46     -12.8132      1.00000
     47     -12.7884      1.00000
     48     -12.7548      1.00000
     49     -12.7318      1.00000
     50     -12.7156      1.00000
     51     -12.7078      1.00000
     52     -12.6892      1.00000
     53     -12.5772      1.00000
     54     -12.5459      1.00000
     55     -12.5250      1.00000
     56     -12.4985      1.00000
     57      -1.8230      1.00000
     58      -1.7739      1.00000
     59      -1.7272      1.00000
     60      -1.6883      1.00000
     61      -1.6180      1.00000
     62      -1.5770      1.00000
     63      -1.2680      1.00000
     64      -1.2181      1.00000
     65      -1.1940      1.00000
     66      -1.1347      1.00000
     67      -1.1084      1.00000
     68      -1.0306      1.00000
     69      -0.9860      1.00000
     70      -0.9593      1.00000
     71      -0.8999      1.00000
     72      -0.8091      1.00000
     73      -0.7364      1.00000
     74      -0.6987      1.00000
     75      -0.6765      1.00000
     76      -0.6435      1.00000
     77      -0.6166      1.00000
     78      -0.5117      1.00000
     79      -0.4664      1.00000
     80      -0.3955      1.00000
     81      -0.3646      1.00000
     82      -0.3204      1.00000
     83      -0.2728      1.00000
     84      -0.2418      1.00000
     85      -0.2205      1.00000
     86      -0.1602      1.00000
     87      -0.1410      1.00000
     88      -0.0697      1.00000
     89      -0.0409      1.00000
     90       0.0471      1.00000
     91       0.1226      1.00000
     92       0.1780      1.00000
     93       0.4501      1.00000
     94       0.5128      1.00000
     95       0.5981      1.00000
     96       0.7111      1.00000
     97       0.7772      1.00000
     98       0.8877      1.00000
     99       0.9895      1.00000
    100       1.0851      1.00000
    101       1.1346      1.00000
    102       1.2455      1.00000
    103       1.4920      1.00000
    104       1.6443      1.00000
    105       1.9580      1.00000
    106       1.9884      1.00000
    107       2.0539      1.00000
    108       2.1052      1.00000
    109       2.2376      1.00000
    110       2.2975      1.00000
    111       2.3498      1.00000
    112       2.3830      1.00000
    113       2.4244      1.00000
    114       2.5011      1.00000
    115       2.5253      1.00000
    116       2.5564      1.00000
    117       2.6525      1.00000
    118       2.7028      1.00000
    119       2.7802      1.00000
    120       2.8306      1.00000
    121       2.8527      1.00000
    122       2.8783      1.00000
    123       2.9168      1.00000
    124       2.9790      1.00000
    125       3.0241      1.00000
    126       3.0918      1.00000
    127       3.1741      1.00000
    128       3.2222      1.00000
    129       3.3198      1.00000
    130       3.4206      1.00000
    131       3.4783      1.00000
    132       3.5432      1.00000
    133       3.6148      1.00000
    134       3.6693      1.00000
    135       3.6964      1.00000
    136       3.7336      1.00000
    137       3.7838      1.00000
    138       3.8107      1.00000
    139       3.9180      1.00000
    140       3.9310      1.00000
    141       5.3595      0.00000
    142       5.4521      0.00000
    143       5.6018      0.00000
    144       5.7114      0.00000
    145       5.7379      0.00000
    146       5.7954      0.00000
    147       5.8650      0.00000
    148       5.9331      0.00000
    149       5.9605      0.00000
    150       5.9841      0.00000
    151       6.0807      0.00000
    152       6.0943      0.00000
    153       6.1209      0.00000
    154       6.1481      0.00000
    155       6.2029      0.00000
    156       6.2602      0.00000
    157       6.3796      0.00000
    158       6.4657      0.00000
    159       6.6668      0.00000
    160       6.8226      0.00000
    161       7.4835      0.00000
    162       7.6164      0.00000
    163       7.9757      0.00000
    164       8.0515      0.00000
    165       8.1945      0.00000
    166       8.2562      0.00000
    167       8.6339      0.00000
    168       8.8024      0.00000
    169      10.8016      0.00000
    170      10.8171      0.00000

 k-point  17 :       0.1250    0.2500   -0.3750
  band No.  band energies     occupation 
      1     -33.9903      1.00000
      2     -33.9882      1.00000
      3     -33.9821      1.00000
      4     -33.9799      1.00000
      5     -33.9777      1.00000
      6     -33.9755      1.00000
      7     -33.9702      1.00000
      8     -33.9681      1.00000
      9     -15.7978      1.00000
     10     -15.7898      1.00000
     11     -15.7496      1.00000
     12     -15.7450      1.00000
     13     -15.6966      1.00000
     14     -15.6846      1.00000
     15     -15.6339      1.00000
     16     -15.6301      1.00000
     17     -15.4407      1.00000
     18     -15.4375      1.00000
     19     -15.3823      1.00000
     20     -15.3770      1.00000
     21     -15.3200      1.00000
     22     -15.3146      1.00000
     23     -15.2283      1.00000
     24     -15.2270      1.00000
     25     -15.1503      1.00000
     26     -15.1460      1.00000
     27     -15.0659      1.00000
     28     -15.0623      1.00000
     29     -15.0266      1.00000
     30     -15.0244      1.00000
     31     -15.0007      1.00000
     32     -14.9985      1.00000
     33     -13.6121      1.00000
     34     -13.5896      1.00000
     35     -13.1919      1.00000
     36     -13.1706      1.00000
     37     -13.1677      1.00000
     38     -13.1466      1.00000
     39     -13.0680      1.00000
     40     -13.0479      1.00000
     41     -12.9476      1.00000
     42     -12.9097      1.00000
     43     -12.8561      1.00000
     44     -12.8348      1.00000
     45     -12.8253      1.00000
     46     -12.8132      1.00000
     47     -12.7884      1.00000
     48     -12.7548      1.00000
     49     -12.7318      1.00000
     50     -12.7156      1.00000
     51     -12.7078      1.00000
     52     -12.6892      1.00000
     53     -12.5772      1.00000
     54     -12.5459      1.00000
     55     -12.5250      1.00000
     56     -12.4985      1.00000
     57      -1.8230      1.00000
     58      -1.7739      1.00000
     59      -1.7272      1.00000
     60      -1.6883      1.00000
     61      -1.6180      1.00000
     62      -1.5770      1.00000
     63      -1.2680      1.00000
     64      -1.2181      1.00000
     65      -1.1940      1.00000
     66      -1.1347      1.00000
     67      -1.1084      1.00000
     68      -1.0306      1.00000
     69      -0.9860      1.00000
     70      -0.9593      1.00000
     71      -0.8999      1.00000
     72      -0.8091      1.00000
     73      -0.7364      1.00000
     74      -0.6987      1.00000
     75      -0.6765      1.00000
     76      -0.6435      1.00000
     77      -0.6166      1.00000
     78      -0.5117      1.00000
     79      -0.4664      1.00000
     80      -0.3955      1.00000
     81      -0.3646      1.00000
     82      -0.3204      1.00000
     83      -0.2728      1.00000
     84      -0.2418      1.00000
     85      -0.2205      1.00000
     86      -0.1602      1.00000
     87      -0.1410      1.00000
     88      -0.0697      1.00000
     89      -0.0409      1.00000
     90       0.0471      1.00000
     91       0.1226      1.00000
     92       0.1780      1.00000
     93       0.4501      1.00000
     94       0.5128      1.00000
     95       0.5981      1.00000
     96       0.7111      1.00000
     97       0.7772      1.00000
     98       0.8877      1.00000
     99       0.9895      1.00000
    100       1.0851      1.00000
    101       1.1346      1.00000
    102       1.2455      1.00000
    103       1.4920      1.00000
    104       1.6443      1.00000
    105       1.9580      1.00000
    106       1.9884      1.00000
    107       2.0539      1.00000
    108       2.1052      1.00000
    109       2.2376      1.00000
    110       2.2975      1.00000
    111       2.3498      1.00000
    112       2.3830      1.00000
    113       2.4244      1.00000
    114       2.5011      1.00000
    115       2.5253      1.00000
    116       2.5564      1.00000
    117       2.6525      1.00000
    118       2.7028      1.00000
    119       2.7802      1.00000
    120       2.8306      1.00000
    121       2.8527      1.00000
    122       2.8783      1.00000
    123       2.9168      1.00000
    124       2.9790      1.00000
    125       3.0241      1.00000
    126       3.0918      1.00000
    127       3.1741      1.00000
    128       3.2222      1.00000
    129       3.3198      1.00000
    130       3.4206      1.00000
    131       3.4783      1.00000
    132       3.5432      1.00000
    133       3.6148      1.00000
    134       3.6693      1.00000
    135       3.6964      1.00000
    136       3.7336      1.00000
    137       3.7838      1.00000
    138       3.8107      1.00000
    139       3.9180      1.00000
    140       3.9310      1.00000
    141       5.3595      0.00000
    142       5.4521      0.00000
    143       5.6018      0.00000
    144       5.7114      0.00000
    145       5.7379      0.00000
    146       5.7954      0.00000
    147       5.8650      0.00000
    148       5.9331      0.00000
    149       5.9605      0.00000
    150       5.9841      0.00000
    151       6.0807      0.00000
    152       6.0943      0.00000
    153       6.1209      0.00000
    154       6.1481      0.00000
    155       6.2029      0.00000
    156       6.2602      0.00000
    157       6.3796      0.00000
    158       6.4657      0.00000
    159       6.6668      0.00000
    160       6.8226      0.00000
    161       7.4835      0.00000
    162       7.6164      0.00000
    163       7.9757      0.00000
    164       8.0515      0.00000
    165       8.1945      0.00000
    166       8.2562      0.00000
    167       8.6339      0.00000
    168       8.8024      0.00000
    169      10.8027      0.00000
    170      10.8160      0.00000

 k-point  18 :       0.3750    0.2500   -0.3750
  band No.  band energies     occupation 
      1     -33.9867      1.00000
      2     -33.9846      1.00000
      3     -33.9824      1.00000
      4     -33.9803      1.00000
      5     -33.9772      1.00000
      6     -33.9750      1.00000
      7     -33.9731      1.00000
      8     -33.9710      1.00000
      9     -15.9218      1.00000
     10     -15.9115      1.00000
     11     -15.8892      1.00000
     12     -15.8831      1.00000
     13     -15.7220      1.00000
     14     -15.7115      1.00000
     15     -15.7065      1.00000
     16     -15.7026      1.00000
     17     -15.4663      1.00000
     18     -15.4607      1.00000
     19     -15.4222      1.00000
     20     -15.4184      1.00000
     21     -15.2297      1.00000
     22     -15.2266      1.00000
     23     -15.2085      1.00000
     24     -15.2051      1.00000
     25     -15.0446      1.00000
     26     -15.0416      1.00000
     27     -15.0071      1.00000
     28     -15.0056      1.00000
     29     -14.9870      1.00000
     30     -14.9855      1.00000
     31     -14.9680      1.00000
     32     -14.9656      1.00000
     33     -13.3640      1.00000
     34     -13.3427      1.00000
     35     -13.2610      1.00000
     36     -13.2434      1.00000
     37     -13.2256      1.00000
     38     -13.1967      1.00000
     39     -13.0314      1.00000
     40     -13.0200      1.00000
     41     -12.9681      1.00000
     42     -12.9493      1.00000
     43     -12.9378      1.00000
     44     -12.9052      1.00000
     45     -12.8616      1.00000
     46     -12.8386      1.00000
     47     -12.8006      1.00000
     48     -12.7786      1.00000
     49     -12.6787      1.00000
     50     -12.6572      1.00000
     51     -12.6104      1.00000
     52     -12.5807      1.00000
     53     -12.5438      1.00000
     54     -12.5252      1.00000
     55     -12.5115      1.00000
     56     -12.4959      1.00000
     57      -1.9654      1.00000
     58      -1.9413      1.00000
     59      -1.8326      1.00000
     60      -1.8039      1.00000
     61      -1.6981      1.00000
     62      -1.6553      1.00000
     63      -1.6057      1.00000
     64      -1.5573      1.00000
     65      -1.3994      1.00000
     66      -1.3562      1.00000
     67      -1.3089      1.00000
     68      -1.2813      1.00000
     69      -1.2512      1.00000
     70      -1.1821      1.00000
     71      -1.1537      1.00000
     72      -1.1127      1.00000
     73      -0.4294      1.00000
     74      -0.4046      1.00000
     75      -0.3435      1.00000
     76      -0.3310      1.00000
     77      -0.2947      1.00000
     78      -0.2711      1.00000
     79      -0.1683      1.00000
     80      -0.1388      1.00000
     81      -0.1284      1.00000
     82      -0.1156      1.00000
     83      -0.0991      1.00000
     84      -0.0223      1.00000
     85       0.0102      1.00000
     86       0.0393      1.00000
     87       0.1311      1.00000
     88       0.1610      1.00000
     89       0.2271      1.00000
     90       0.2803      1.00000
     91       0.3303      1.00000
     92       0.3806      1.00000
     93       0.5685      1.00000
     94       0.6529      1.00000
     95       0.6787      1.00000
     96       0.7378      1.00000
     97       0.9472      1.00000
     98       1.0046      1.00000
     99       1.2828      1.00000
    100       1.3549      1.00000
    101       1.4103      1.00000
    102       1.4572      1.00000
    103       1.5947      1.00000
    104       1.6091      1.00000
    105       1.6643      1.00000
    106       1.7373      1.00000
    107       1.8089      1.00000
    108       1.8344      1.00000
    109       1.8776      1.00000
    110       1.8907      1.00000
    111       2.0076      1.00000
    112       2.0714      1.00000
    113       2.1300      1.00000
    114       2.1550      1.00000
    115       2.2298      1.00000
    116       2.3299      1.00000
    117       2.4479      1.00000
    118       2.4680      1.00000
    119       2.4822      1.00000
    120       2.5222      1.00000
    121       2.5574      1.00000
    122       2.5728      1.00000
    123       2.6070      1.00000
    124       2.6906      1.00000
    125       3.1483      1.00000
    126       3.2130      1.00000
    127       3.2282      1.00000
    128       3.2672      1.00000
    129       3.3063      1.00000
    130       3.3413      1.00000
    131       3.4005      1.00000
    132       3.4444      1.00000
    133       3.6522      1.00000
    134       3.7004      1.00000
    135       3.7823      1.00000
    136       3.8264      1.00000
    137       3.9379      1.00000
    138       3.9933      1.00000
    139       4.0472      1.00000
    140       4.0888      1.00000
    141       5.0147      0.00000
    142       5.1258      0.00000
    143       5.3423      0.00000
    144       5.4802      0.00000
    145       5.6665      0.00000
    146       5.7235      0.00000
    147       5.7875      0.00000
    148       5.8627      0.00000
    149       5.9096      0.00000
    150       5.9345      0.00000
    151       6.0136      0.00000
    152       6.0747      0.00000
    153       6.1824      0.00000
    154       6.2132      0.00000
    155       6.2931      0.00000
    156       6.3783      0.00000
    157       6.4514      0.00000
    158       6.4789      0.00000
    159       6.6501      0.00000
    160       6.6819      0.00000
    161       7.3367      0.00000
    162       7.4367      0.00000
    163       7.6253      0.00000
    164       7.7719      0.00000
    165       8.5613      0.00000
    166       8.7427      0.00000
    167       8.8464      0.00000
    168       9.0362      0.00000
    169      11.0152      0.00000
    170      11.0210      0.00000

 k-point  19 :      -0.3750    0.2500   -0.3750
  band No.  band energies     occupation 
      1     -33.9867      1.00000
      2     -33.9846      1.00000
      3     -33.9824      1.00000
      4     -33.9802      1.00000
      5     -33.9772      1.00000
      6     -33.9750      1.00000
      7     -33.9731      1.00000
      8     -33.9710      1.00000
      9     -15.9207      1.00000
     10     -15.9147      1.00000
     11     -15.8910      1.00000
     12     -15.8790      1.00000
     13     -15.7212      1.00000
     14     -15.7151      1.00000
     15     -15.7076      1.00000
     16     -15.6994      1.00000
     17     -15.4665      1.00000
     18     -15.4605      1.00000
     19     -15.4235      1.00000
     20     -15.4171      1.00000
     21     -15.2287      1.00000
     22     -15.2272      1.00000
     23     -15.2073      1.00000
     24     -15.2062      1.00000
     25     -15.0441      1.00000
     26     -15.0411      1.00000
     27     -15.0072      1.00000
     28     -15.0055      1.00000
     29     -14.9866      1.00000
     30     -14.9862      1.00000
     31     -14.9678      1.00000
     32     -14.9664      1.00000
     33     -13.3671      1.00000
     34     -13.3406      1.00000
     35     -13.2606      1.00000
     36     -13.2402      1.00000
     37     -13.2251      1.00000
     38     -13.2056      1.00000
     39     -13.0376      1.00000
     40     -13.0035      1.00000
     41     -12.9647      1.00000
     42     -12.9458      1.00000
     43     -12.9390      1.00000
     44     -12.9203      1.00000
     45     -12.8675      1.00000
     46     -12.8301      1.00000
     47     -12.8073      1.00000
     48     -12.7673      1.00000
     49     -12.6757      1.00000
     50     -12.6566      1.00000
     51     -12.6046      1.00000
     52     -12.5919      1.00000
     53     -12.5451      1.00000
     54     -12.5247      1.00000
     55     -12.5178      1.00000
     56     -12.4898      1.00000
     57      -1.9691      1.00000
     58      -1.9374      1.00000
     59      -1.8370      1.00000
     60      -1.7999      1.00000
     61      -1.6845      1.00000
     62      -1.6665      1.00000
     63      -1.6032      1.00000
     64      -1.5605      1.00000
     65      -1.4029      1.00000
     66      -1.3609      1.00000
     67      -1.3025      1.00000
     68      -1.2704      1.00000
     69      -1.2477      1.00000
     70      -1.2008      1.00000
     71      -1.1689      1.00000
     72      -1.0942      1.00000
     73      -0.4404      1.00000
     74      -0.3953      1.00000
     75      -0.3441      1.00000
     76      -0.3138      1.00000
     77      -0.2956      1.00000
     78      -0.2790      1.00000
     79      -0.1716      1.00000
     80      -0.1548      1.00000
     81      -0.1235      1.00000
     82      -0.1092      1.00000
     83      -0.0906      1.00000
     84      -0.0286      1.00000
     85       0.0114      1.00000
     86       0.0310      1.00000
     87       0.1282      1.00000
     88       0.1690      1.00000
     89       0.2515      1.00000
     90       0.2716      1.00000
     91       0.3238      1.00000
     92       0.3892      1.00000
     93       0.5627      1.00000
     94       0.6412      1.00000
     95       0.6753      1.00000
     96       0.7416      1.00000
     97       0.9214      1.00000
     98       1.0321      1.00000
     99       1.3045      1.00000
    100       1.3339      1.00000
    101       1.3809      1.00000
    102       1.4834      1.00000
    103       1.5896      1.00000
    104       1.6272      1.00000
    105       1.6713      1.00000
    106       1.7238      1.00000
    107       1.7974      1.00000
    108       1.8256      1.00000
    109       1.8884      1.00000
    110       1.8989      1.00000
    111       2.0067      1.00000
    112       2.0767      1.00000
    113       2.1164      1.00000
    114       2.1668      1.00000
    115       2.2146      1.00000
    116       2.3424      1.00000
    117       2.4333      1.00000
    118       2.4745      1.00000
    119       2.4982      1.00000
    120       2.5247      1.00000
    121       2.5561      1.00000
    122       2.5903      1.00000
    123       2.6097      1.00000
    124       2.6586      1.00000
    125       3.1724      1.00000
    126       3.2037      1.00000
    127       3.2253      1.00000
    128       3.2508      1.00000
    129       3.2952      1.00000
    130       3.3232      1.00000
    131       3.4027      1.00000
    132       3.4767      1.00000
    133       3.6550      1.00000
    134       3.7007      1.00000
    135       3.7972      1.00000
    136       3.8161      1.00000
    137       3.9468      1.00000
    138       3.9790      1.00000
    139       4.0529      1.00000
    140       4.0804      1.00000
    141       5.0141      0.00000
    142       5.1285      0.00000
    143       5.3366      0.00000
    144       5.4781      0.00000
    145       5.6795      0.00000
    146       5.7163      0.00000
    147       5.7739      0.00000
    148       5.8751      0.00000
    149       5.8959      0.00000
    150       5.9523      0.00000
    151       6.0356      0.00000
    152       6.0452      0.00000
    153       6.1711      0.00000
    154       6.2365      0.00000
    155       6.3060      0.00000
    156       6.3589      0.00000
    157       6.4582      0.00000
    158       6.4788      0.00000
    159       6.6490      0.00000
    160       6.6763      0.00000
    161       7.3357      0.00000
    162       7.4398      0.00000
    163       7.6185      0.00000
    164       7.7762      0.00000
    165       8.5575      0.00000
    166       8.7470      0.00000
    167       8.8473      0.00000
    168       9.0347      0.00000
    169      11.0145      0.00000
    170      11.0216      0.00000

 k-point  20 :      -0.1250    0.2500   -0.3750
  band No.  band energies     occupation 
      1     -33.9903      1.00000
      2     -33.9882      1.00000
      3     -33.9821      1.00000
      4     -33.9799      1.00000
      5     -33.9777      1.00000
      6     -33.9755      1.00000
      7     -33.9702      1.00000
      8     -33.9680      1.00000
      9     -15.7973      1.00000
     10     -15.7913      1.00000
     11     -15.7510      1.00000
     12     -15.7424      1.00000
     13     -15.6951      1.00000
     14     -15.6864      1.00000
     15     -15.6345      1.00000
     16     -15.6298      1.00000
     17     -15.4425      1.00000
     18     -15.4378      1.00000
     19     -15.3804      1.00000
     20     -15.3765      1.00000
     21     -15.3189      1.00000
     22     -15.3145      1.00000
     23     -15.2286      1.00000
     24     -15.2270      1.00000
     25     -15.1501      1.00000
     26     -15.1456      1.00000
     27     -15.0651      1.00000
     28     -15.0634      1.00000
     29     -15.0265      1.00000
     30     -15.0245      1.00000
     31     -15.0009      1.00000
     32     -14.9990      1.00000
     33     -13.6113      1.00000
     34     -13.5920      1.00000
     35     -13.1922      1.00000
     36     -13.1725      1.00000
     37     -13.1678      1.00000
     38     -13.1432      1.00000
     39     -13.0722      1.00000
     40     -13.0399      1.00000
     41     -12.9408      1.00000
     42     -12.9255      1.00000
     43     -12.8531      1.00000
     44     -12.8319      1.00000
     45     -12.8283      1.00000
     46     -12.8109      1.00000
     47     -12.7819      1.00000
     48     -12.7674      1.00000
     49     -12.7406      1.00000
     50     -12.7205      1.00000
     51     -12.6976      1.00000
     52     -12.6748      1.00000
     53     -12.5730      1.00000
     54     -12.5499      1.00000
     55     -12.5263      1.00000
     56     -12.5020      1.00000
     57      -1.8236      1.00000
     58      -1.7724      1.00000
     59      -1.7362      1.00000
     60      -1.6766      1.00000
     61      -1.6067      1.00000
     62      -1.5904      1.00000
     63      -1.2758      1.00000
     64      -1.2237      1.00000
     65      -1.1759      1.00000
     66      -1.1393      1.00000
     67      -1.1009      1.00000
     68      -1.0485      1.00000
     69      -0.9903      1.00000
     70      -0.9403      1.00000
     71      -0.9053      1.00000
     72      -0.8214      1.00000
     73      -0.7390      1.00000
     74      -0.7148      1.00000
     75      -0.6597      1.00000
     76      -0.6322      1.00000
     77      -0.5922      1.00000
     78      -0.5292      1.00000
     79      -0.4561      1.00000
     80      -0.3859      1.00000
     81      -0.3742      1.00000
     82      -0.3452      1.00000
     83      -0.2721      1.00000
     84      -0.2511      1.00000
     85      -0.2108      1.00000
     86      -0.1546      1.00000
     87      -0.1279      1.00000
     88      -0.0813      1.00000
     89      -0.0396      1.00000
     90       0.0480      1.00000
     91       0.1303      1.00000
     92       0.1713      1.00000
     93       0.4489      1.00000
     94       0.5033      1.00000
     95       0.6102      1.00000
     96       0.7035      1.00000
     97       0.7799      1.00000
     98       0.8810      1.00000
     99       0.9858      1.00000
    100       1.0959      1.00000
    101       1.1460      1.00000
    102       1.2380      1.00000
    103       1.5118      1.00000
    104       1.6207      1.00000
    105       1.9581      1.00000
    106       1.9984      1.00000
    107       2.0642      1.00000
    108       2.0822      1.00000
    109       2.2078      1.00000
    110       2.3097      1.00000
    111       2.3577      1.00000
    112       2.3905      1.00000
    113       2.4596      1.00000
    114       2.4831      1.00000
    115       2.5038      1.00000
    116       2.5723      1.00000
    117       2.6439      1.00000
    118       2.7068      1.00000
    119       2.7891      1.00000
    120       2.8158      1.00000
    121       2.8344      1.00000
    122       2.9061      1.00000
    123       2.9333      1.00000
    124       2.9751      1.00000
    125       3.0362      1.00000
    126       3.0558      1.00000
    127       3.1633      1.00000
    128       3.2371      1.00000
    129       3.3125      1.00000
    130       3.4289      1.00000
    131       3.5051      1.00000
    132       3.5217      1.00000
    133       3.6268      1.00000
    134       3.6570      1.00000
    135       3.6918      1.00000
    136       3.7321      1.00000
    137       3.7872      1.00000
    138       3.8162      1.00000
    139       3.9129      1.00000
    140       3.9314      1.00000
    141       5.3397      0.00000
    142       5.4579      0.00000
    143       5.6154      0.00000
    144       5.7119      0.00000
    145       5.7482      0.00000
    146       5.7911      0.00000
    147       5.8682      0.00000
    148       5.9203      0.00000
    149       5.9493      0.00000
    150       5.9952      0.00000
    151       6.0709      0.00000
    152       6.0885      0.00000
    153       6.1335      0.00000
    154       6.1664      0.00000
    155       6.2013      0.00000
    156       6.2570      0.00000
    157       6.3895      0.00000
    158       6.4545      0.00000
    159       6.6487      0.00000
    160       6.8349      0.00000
    161       7.4924      0.00000
    162       7.6052      0.00000
    163       7.9654      0.00000
    164       8.0668      0.00000
    165       8.2112      0.00000
    166       8.2362      0.00000
    167       8.6287      0.00000
    168       8.8076      0.00000
    169      10.8057      0.00000
    170      10.8122      0.00000

 k-point  21 :       0.1250   -0.2500   -0.3750
  band No.  band energies     occupation 
      1     -33.9903      1.00000
      2     -33.9882      1.00000
      3     -33.9821      1.00000
      4     -33.9799      1.00000
      5     -33.9777      1.00000
      6     -33.9755      1.00000
      7     -33.9702      1.00000
      8     -33.9681      1.00000
      9     -15.7982      1.00000
     10     -15.7892      1.00000
     11     -15.7508      1.00000
     12     -15.7429      1.00000
     13     -15.6932      1.00000
     14     -15.6894      1.00000
     15     -15.6340      1.00000
     16     -15.6299      1.00000
     17     -15.4404      1.00000
     18     -15.4386      1.00000
     19     -15.3825      1.00000
     20     -15.3763      1.00000
     21     -15.3195      1.00000
     22     -15.3146      1.00000
     23     -15.2284      1.00000
     24     -15.2269      1.00000
     25     -15.1482      1.00000
     26     -15.1480      1.00000
     27     -15.0653      1.00000
     28     -15.0629      1.00000
     29     -15.0264      1.00000
     30     -15.0247      1.00000
     31     -15.0006      1.00000
     32     -14.9987      1.00000
     33     -13.6123      1.00000
     34     -13.5894      1.00000
     35     -13.1909      1.00000
     36     -13.1718      1.00000
     37     -13.1706      1.00000
     38     -13.1425      1.00000
     39     -13.0730      1.00000
     40     -13.0398      1.00000
     41     -12.9427      1.00000
     42     -12.9178      1.00000
     43     -12.8521      1.00000
     44     -12.8338      1.00000
     45     -12.8277      1.00000
     46     -12.8214      1.00000
     47     -12.7856      1.00000
     48     -12.7619      1.00000
     49     -12.7370      1.00000
     50     -12.7198      1.00000
     51     -12.7026      1.00000
     52     -12.6729      1.00000
     53     -12.5724      1.00000
     54     -12.5534      1.00000
     55     -12.5260      1.00000
     56     -12.4978      1.00000
     57      -1.8281      1.00000
     58      -1.7695      1.00000
     59      -1.7274      1.00000
     60      -1.6808      1.00000
     61      -1.6093      1.00000
     62      -1.5914      1.00000
     63      -1.2789      1.00000
     64      -1.2145      1.00000
     65      -1.1786      1.00000
     66      -1.1453      1.00000
     67      -1.1042      1.00000
     68      -1.0504      1.00000
     69      -0.9805      1.00000
     70      -0.9496      1.00000
     71      -0.8907      1.00000
     72      -0.8218      1.00000
     73      -0.7329      1.00000
     74      -0.7045      1.00000
     75      -0.6781      1.00000
     76      -0.6364      1.00000
     77      -0.6154      1.00000
     78      -0.5023      1.00000
     79      -0.4590      1.00000
     80      -0.3863      1.00000
     81      -0.3688      1.00000
     82      -0.3485      1.00000
     83      -0.2717      1.00000
     84      -0.2532      1.00000
     85      -0.2272      1.00000
     86      -0.1450      1.00000
     87      -0.1193      1.00000
     88      -0.0823      1.00000
     89      -0.0368      1.00000
     90       0.0423      1.00000
     91       0.1319      1.00000
     92       0.1732      1.00000
     93       0.4409      1.00000
     94       0.5139      1.00000
     95       0.6085      1.00000
     96       0.7025      1.00000
     97       0.7661      1.00000
     98       0.8971      1.00000
     99       0.9901      1.00000
    100       1.0865      1.00000
    101       1.1483      1.00000
    102       1.2374      1.00000
    103       1.4978      1.00000
    104       1.6346      1.00000
    105       1.9747      1.00000
    106       1.9888      1.00000
    107       2.0590      1.00000
    108       2.0802      1.00000
    109       2.2047      1.00000
    110       2.3061      1.00000
    111       2.3614      1.00000
    112       2.3904      1.00000
    113       2.4534      1.00000
    114       2.4883      1.00000
    115       2.5076      1.00000
    116       2.5731      1.00000
    117       2.6516      1.00000
    118       2.6960      1.00000
    119       2.7833      1.00000
    120       2.8192      1.00000
    121       2.8388      1.00000
    122       2.9005      1.00000
    123       2.9370      1.00000
    124       2.9717      1.00000
    125       3.0331      1.00000
    126       3.0654      1.00000
    127       3.1627      1.00000
    128       3.2374      1.00000
    129       3.3164      1.00000
    130       3.4282      1.00000
    131       3.5004      1.00000
    132       3.5200      1.00000
    133       3.6163      1.00000
    134       3.6755      1.00000
    135       3.6976      1.00000
    136       3.7156      1.00000
    137       3.7967      1.00000
    138       3.8139      1.00000
    139       3.9130      1.00000
    140       3.9288      1.00000
    141       5.3453      0.00000
    142       5.4493      0.00000
    143       5.6137      0.00000
    144       5.7132      0.00000
    145       5.7340      0.00000
    146       5.8015      0.00000
    147       5.8681      0.00000
    148       5.9087      0.00000
    149       5.9750      0.00000
    150       6.0045      0.00000
    151       6.0432      0.00000
    152       6.1073      0.00000
    153       6.1497      0.00000
    154       6.1619      0.00000
    155       6.2111      0.00000
    156       6.2375      0.00000
    157       6.3655      0.00000
    158       6.4680      0.00000
    159       6.6509      0.00000
    160       6.8330      0.00000
    161       7.4937      0.00000
    162       7.6061      0.00000
    163       7.9737      0.00000
    164       8.0515      0.00000
    165       8.1946      0.00000
    166       8.2593      0.00000
    167       8.6314      0.00000
    168       8.8044      0.00000
    169      10.8039      0.00000
    170      10.8171      0.00000

 k-point  22 :       0.3750   -0.2500   -0.3750
  band No.  band energies     occupation 
      1     -33.9867      1.00000
      2     -33.9846      1.00000
      3     -33.9824      1.00000
      4     -33.9803      1.00000
      5     -33.9772      1.00000
      6     -33.9750      1.00000
      7     -33.9731      1.00000
      8     -33.9710      1.00000
      9     -15.9219      1.00000
     10     -15.9113      1.00000
     11     -15.8900      1.00000
     12     -15.8821      1.00000
     13     -15.7206      1.00000
     14     -15.7140      1.00000
     15     -15.7060      1.00000
     16     -15.7024      1.00000
     17     -15.4670      1.00000
     18     -15.4603      1.00000
     19     -15.4219      1.00000
     20     -15.4186      1.00000
     21     -15.2297      1.00000
     22     -15.2265      1.00000
     23     -15.2085      1.00000
     24     -15.2050      1.00000
     25     -15.0440      1.00000
     26     -15.0422      1.00000
     27     -15.0075      1.00000
     28     -15.0054      1.00000
     29     -14.9870      1.00000
     30     -14.9855      1.00000
     31     -14.9677      1.00000
     32     -14.9659      1.00000
     33     -13.3684      1.00000
     34     -13.3357      1.00000
     35     -13.2592      1.00000
     36     -13.2440      1.00000
     37     -13.2218      1.00000
     38     -13.2059      1.00000
     39     -13.0338      1.00000
     40     -13.0164      1.00000
     41     -12.9676      1.00000
     42     -12.9438      1.00000
     43     -12.9386      1.00000
     44     -12.9130      1.00000
     45     -12.8656      1.00000
     46     -12.8336      1.00000
     47     -12.8070      1.00000
     48     -12.7651      1.00000
     49     -12.6736      1.00000
     50     -12.6642      1.00000
     51     -12.6084      1.00000
     52     -12.5867      1.00000
     53     -12.5474      1.00000
     54     -12.5240      1.00000
     55     -12.5187      1.00000
     56     -12.4855      1.00000
     57      -1.9700      1.00000
     58      -1.9372      1.00000
     59      -1.8334      1.00000
     60      -1.8009      1.00000
     61      -1.6860      1.00000
     62      -1.6667      1.00000
     63      -1.6040      1.00000
     64      -1.5609      1.00000
     65      -1.4008      1.00000
     66      -1.3651      1.00000
     67      -1.3034      1.00000
     68      -1.2779      1.00000
     69      -1.2312      1.00000
     70      -1.1993      1.00000
     71      -1.1768      1.00000
     72      -1.0929      1.00000
     73      -0.4393      1.00000
     74      -0.3943      1.00000
     75      -0.3471      1.00000
     76      -0.3134      1.00000
     77      -0.2938      1.00000
     78      -0.2811      1.00000
     79      -0.1687      1.00000
     80      -0.1512      1.00000
     81      -0.1278      1.00000
     82      -0.1124      1.00000
     83      -0.0975      1.00000
     84      -0.0203      1.00000
     85       0.0099      1.00000
     86       0.0364      1.00000
     87       0.1223      1.00000
     88       0.1667      1.00000
     89       0.2502      1.00000
     90       0.2788      1.00000
     91       0.3279      1.00000
     92       0.3827      1.00000
     93       0.5655      1.00000
     94       0.6432      1.00000
     95       0.6709      1.00000
     96       0.7436      1.00000
     97       0.9229      1.00000
     98       1.0282      1.00000
     99       1.2950      1.00000
    100       1.3434      1.00000
    101       1.3793      1.00000
    102       1.4859      1.00000
    103       1.5943      1.00000
    104       1.6135      1.00000
    105       1.6765      1.00000
    106       1.7291      1.00000
    107       1.8199      1.00000
    108       1.8265      1.00000
    109       1.8654      1.00000
    110       1.8979      1.00000
    111       2.0030      1.00000
    112       2.0707      1.00000
    113       2.1235      1.00000
    114       2.1627      1.00000
    115       2.2230      1.00000
    116       2.3457      1.00000
    117       2.4302      1.00000
    118       2.4822      1.00000
    119       2.4972      1.00000
    120       2.5144      1.00000
    121       2.5484      1.00000
    122       2.5889      1.00000
    123       2.6163      1.00000
    124       2.6609      1.00000
    125       3.1606      1.00000
    126       3.2099      1.00000
    127       3.2292      1.00000
    128       3.2622      1.00000
    129       3.2932      1.00000
    130       3.3206      1.00000
    131       3.3998      1.00000
    132       3.4745      1.00000
    133       3.6547      1.00000
    134       3.7030      1.00000
    135       3.7925      1.00000
    136       3.8198      1.00000
    137       3.9471      1.00000
    138       3.9802      1.00000
    139       4.0493      1.00000
    140       4.0828      1.00000
    141       5.0151      0.00000
    142       5.1226      0.00000
    143       5.3402      0.00000
    144       5.4799      0.00000
    145       5.6622      0.00000
    146       5.7372      0.00000
    147       5.7786      0.00000
    148       5.8645      0.00000
    149       5.8995      0.00000
    150       5.9394      0.00000
    151       6.0320      0.00000
    152       6.0695      0.00000
    153       6.1706      0.00000
    154       6.2222      0.00000
    155       6.3086      0.00000
    156       6.3630      0.00000
    157       6.4569      0.00000
    158       6.4766      0.00000
    159       6.6494      0.00000
    160       6.6780      0.00000
    161       7.3353      0.00000
    162       7.4380      0.00000
    163       7.6192      0.00000
    164       7.7770      0.00000
    165       8.5577      0.00000
    166       8.7463      0.00000
    167       8.8491      0.00000
    168       9.0337      0.00000
    169      11.0137      0.00000
    170      11.0222      0.00000

 k-point  23 :      -0.3750   -0.2500   -0.3750
  band No.  band energies     occupation 
      1     -33.9867      1.00000
      2     -33.9846      1.00000
      3     -33.9824      1.00000
      4     -33.9802      1.00000
      5     -33.9772      1.00000
      6     -33.9750      1.00000
      7     -33.9731      1.00000
      8     -33.9710      1.00000
      9     -15.9207      1.00000
     10     -15.9147      1.00000
     11     -15.8905      1.00000
     12     -15.8797      1.00000
     13     -15.7223      1.00000
     14     -15.7132      1.00000
     15     -15.7072      1.00000
     16     -15.7002      1.00000
     17     -15.4653      1.00000
     18     -15.4615      1.00000
     19     -15.4233      1.00000
     20     -15.4173      1.00000
     21     -15.2291      1.00000
     22     -15.2269      1.00000
     23     -15.2084      1.00000
     24     -15.2054      1.00000
     25     -15.0447      1.00000
     26     -15.0406      1.00000
     27     -15.0071      1.00000
     28     -15.0055      1.00000
     29     -14.9868      1.00000
     30     -14.9859      1.00000
     31     -14.9679      1.00000
     32     -14.9663      1.00000
     33     -13.3625      1.00000
     34     -13.3471      1.00000
     35     -13.2620      1.00000
     36     -13.2385      1.00000
     37     -13.2312      1.00000
     38     -13.1966      1.00000
     39     -13.0352      1.00000
     40     -13.0081      1.00000
     41     -12.9644      1.00000
     42     -12.9476      1.00000
     43     -12.9429      1.00000
     44     -12.9110      1.00000
     45     -12.8628      1.00000
     46     -12.8373      1.00000
     47     -12.8007      1.00000
     48     -12.7789      1.00000
     49     -12.6790      1.00000
     50     -12.6495      1.00000
     51     -12.6103      1.00000
     52     -12.5832      1.00000
     53     -12.5445      1.00000
     54     -12.5256      1.00000
     55     -12.5114      1.00000
     56     -12.4981      1.00000
     57      -1.9652      1.00000
     58      -1.9408      1.00000
     59      -1.8351      1.00000
     60      -1.8044      1.00000
     61      -1.6987      1.00000
     62      -1.6523      1.00000
     63      -1.6007      1.00000
     64      -1.5614      1.00000
     65      -1.4010      1.00000
     66      -1.3481      1.00000
     67      -1.3170      1.00000
     68      -1.2859      1.00000
     69      -1.2389      1.00000
     70      -1.1920      1.00000
     71      -1.1594      1.00000
     72      -1.1039      1.00000
     73      -0.4292      1.00000
     74      -0.4031      1.00000
     75      -0.3493      1.00000
     76      -0.3306      1.00000
     77      -0.2975      1.00000
     78      -0.2641      1.00000
     79      -0.1679      1.00000
     80      -0.1542      1.00000
     81      -0.1286      1.00000
     82      -0.1103      1.00000
     83      -0.0886      1.00000
     84      -0.0161      1.00000
     85       0.0105      1.00000
     86       0.0343      1.00000
     87       0.1248      1.00000
     88       0.1593      1.00000
     89       0.2339      1.00000
     90       0.2799      1.00000
     91       0.3258      1.00000
     92       0.3883      1.00000
     93       0.5659      1.00000
     94       0.6518      1.00000
     95       0.6808      1.00000
     96       0.7334      1.00000
     97       0.9414      1.00000
     98       1.0119      1.00000
     99       1.2844      1.00000
    100       1.3548      1.00000
    101       1.4153      1.00000
    102       1.4495      1.00000
    103       1.5869      1.00000
    104       1.6288      1.00000
    105       1.6571      1.00000
    106       1.7285      1.00000
    107       1.7968      1.00000
    108       1.8358      1.00000
    109       1.8802      1.00000
    110       1.9041      1.00000
    111       2.0041      1.00000
    112       2.0839      1.00000
    113       2.1299      1.00000
    114       2.1501      1.00000
    115       2.2243      1.00000
    116       2.3303      1.00000
    117       2.4472      1.00000
    118       2.4640      1.00000
    119       2.4836      1.00000
    120       2.5335      1.00000
    121       2.5582      1.00000
    122       2.5768      1.00000
    123       2.6032      1.00000
    124       2.6819      1.00000
    125       3.1549      1.00000
    126       3.2073      1.00000
    127       3.2253      1.00000
    128       3.2615      1.00000
    129       3.3089      1.00000
    130       3.3409      1.00000
    131       3.4053      1.00000
    132       3.4459      1.00000
    133       3.6537      1.00000
    134       3.6991      1.00000
    135       3.7814      1.00000
    136       3.8275      1.00000
    137       3.9382      1.00000
    138       3.9909      1.00000
    139       4.0484      1.00000
    140       4.0887      1.00000
    141       5.0154      0.00000
    142       5.1311      0.00000
    143       5.3408      0.00000
    144       5.4779      0.00000
    145       5.6650      0.00000
    146       5.7353      0.00000
    147       5.7700      0.00000
    148       5.8704      0.00000
    149       5.8928      0.00000
    150       5.9507      0.00000
    151       6.0151      0.00000
    152       6.0625      0.00000
    153       6.1781      0.00000
    154       6.2300      0.00000
    155       6.2920      0.00000
    156       6.3747      0.00000
    157       6.4508      0.00000
    158       6.4812      0.00000
    159       6.6498      0.00000
    160       6.6818      0.00000
    161       7.3374      0.00000
    162       7.4369      0.00000
    163       7.6258      0.00000
    164       7.7707      0.00000
    165       8.5618      0.00000
    166       8.7411      0.00000
    167       8.8471      0.00000
    168       9.0364      0.00000
    169      11.0166      0.00000
    170      11.0214      0.00000

 k-point  24 :      -0.1250   -0.2500   -0.3750
  band No.  band energies     occupation 
      1     -33.9903      1.00000
      2     -33.9882      1.00000
      3     -33.9821      1.00000
      4     -33.9799      1.00000
      5     -33.9777      1.00000
      6     -33.9755      1.00000
      7     -33.9702      1.00000
      8     -33.9680      1.00000
      9     -15.7974      1.00000
     10     -15.7915      1.00000
     11     -15.7477      1.00000
     12     -15.7469      1.00000
     13     -15.6954      1.00000
     14     -15.6847      1.00000
     15     -15.6355      1.00000
     16     -15.6288      1.00000
     17     -15.4429      1.00000
     18     -15.4366      1.00000
     19     -15.3809      1.00000
     20     -15.3764      1.00000
     21     -15.3189      1.00000
     22     -15.3151      1.00000
     23     -15.2287      1.00000
     24     -15.2268      1.00000
     25     -15.1509      1.00000
     26     -15.1450      1.00000
     27     -15.0651      1.00000
     28     -15.0634      1.00000
     29     -15.0261      1.00000
     30     -15.0248      1.00000
     31     -15.0004      1.00000
     32     -14.9993      1.00000
     33     -13.6111      1.00000
     34     -13.5920      1.00000
     35     -13.1930      1.00000
     36     -13.1706      1.00000
     37     -13.1647      1.00000
     38     -13.1484      1.00000
     39     -13.0686      1.00000
     40     -13.0469      1.00000
     41     -12.9477      1.00000
     42     -12.9149      1.00000
     43     -12.8562      1.00000
     44     -12.8346      1.00000
     45     -12.8235      1.00000
     46     -12.8066      1.00000
     47     -12.7806      1.00000
     48     -12.7630      1.00000
     49     -12.7348      1.00000
     50     -12.7140      1.00000
     51     -12.7063      1.00000
     52     -12.6899      1.00000
     53     -12.5772      1.00000
     54     -12.5444      1.00000
     55     -12.5233      1.00000
     56     -12.5033      1.00000
     57      -1.8182      1.00000
     58      -1.7794      1.00000
     59      -1.7305      1.00000
     60      -1.6871      1.00000
     61      -1.6194      1.00000
     62      -1.5725      1.00000
     63      -1.2580      1.00000
     64      -1.2303      1.00000
     65      -1.1914      1.00000
     66      -1.1327      1.00000
     67      -1.1109      1.00000
     68      -1.0271      1.00000
     69      -0.9914      1.00000
     70      -0.9557      1.00000
     71      -0.9015      1.00000
     72      -0.8135      1.00000
     73      -0.7481      1.00000
     74      -0.6943      1.00000
     75      -0.6839      1.00000
     76      -0.6223      1.00000
     77      -0.5856      1.00000
     78      -0.5470      1.00000
     79      -0.4730      1.00000
     80      -0.3948      1.00000
     81      -0.3604      1.00000
     82      -0.3229      1.00000
     83      -0.2667      1.00000
     84      -0.2425      1.00000
     85      -0.2119      1.00000
     86      -0.1616      1.00000
     87      -0.1367      1.00000
     88      -0.0745      1.00000
     89      -0.0541      1.00000
     90       0.0570      1.00000
     91       0.1287      1.00000
     92       0.1673      1.00000
     93       0.4508      1.00000
     94       0.5123      1.00000
     95       0.5948      1.00000
     96       0.7135      1.00000
     97       0.7891      1.00000
     98       0.8797      1.00000
     99       0.9722      1.00000
    100       1.1021      1.00000
    101       1.1372      1.00000
    102       1.2418      1.00000
    103       1.5059      1.00000
    104       1.6283      1.00000
    105       1.9557      1.00000
    106       1.9794      1.00000
    107       2.0658      1.00000
    108       2.1046      1.00000
    109       2.2431      1.00000
    110       2.2987      1.00000
    111       2.3525      1.00000
    112       2.3765      1.00000
    113       2.4289      1.00000
    114       2.4960      1.00000
    115       2.5216      1.00000
    116       2.5546      1.00000
    117       2.6541      1.00000
    118       2.7075      1.00000
    119       2.7873      1.00000
    120       2.8250      1.00000
    121       2.8458      1.00000
    122       2.8887      1.00000
    123       2.9140      1.00000
    124       2.9878      1.00000
    125       3.0123      1.00000
    126       3.0901      1.00000
    127       3.1794      1.00000
    128       3.2174      1.00000
    129       3.3131      1.00000
    130       3.4238      1.00000
    131       3.4765      1.00000
    132       3.5554      1.00000
    133       3.6166      1.00000
    134       3.6544      1.00000
    135       3.7058      1.00000
    136       3.7328      1.00000
    137       3.7882      1.00000
    138       3.8035      1.00000
    139       3.9189      1.00000
    140       3.9313      1.00000
    141       5.3535      0.00000
    142       5.4632      0.00000
    143       5.6178      0.00000
    144       5.7023      0.00000
    145       5.7467      0.00000
    146       5.7678      0.00000
    147       5.8772      0.00000
    148       5.9093      0.00000
    149       5.9742      0.00000
    150       6.0122      0.00000
    151       6.0303      0.00000
    152       6.1086      0.00000
    153       6.1201      0.00000
    154       6.1494      0.00000
    155       6.2201      0.00000
    156       6.2529      0.00000
    157       6.3858      0.00000
    158       6.4614      0.00000
    159       6.6672      0.00000
    160       6.8244      0.00000
    161       7.4822      0.00000
    162       7.6156      0.00000
    163       7.9661      0.00000
    164       8.0702      0.00000
    165       8.2064      0.00000
    166       8.2361      0.00000
    167       8.6310      0.00000
    168       8.8055      0.00000
    169      10.8016      0.00000
    170      10.8131      0.00000

 k-point  25 :       0.1250    0.2500   -0.1250
  band No.  band energies     occupation 
      1     -33.9979      1.00000
      2     -33.9957      1.00000
      3     -33.9875      1.00000
      4     -33.9854      1.00000
      5     -33.9722      1.00000
      6     -33.9700      1.00000
      7     -33.9636      1.00000
      8     -33.9614      1.00000
      9     -15.8550      1.00000
     10     -15.8455      1.00000
     11     -15.7352      1.00000
     12     -15.7306      1.00000
     13     -15.6051      1.00000
     14     -15.6038      1.00000
     15     -15.5264      1.00000
     16     -15.5220      1.00000
     17     -15.4462      1.00000
     18     -15.4437      1.00000
     19     -15.3210      1.00000
     20     -15.3152      1.00000
     21     -15.2525      1.00000
     22     -15.2497      1.00000
     23     -15.1941      1.00000
     24     -15.1904      1.00000
     25     -15.1603      1.00000
     26     -15.1564      1.00000
     27     -15.0343      1.00000
     28     -15.0330      1.00000
     29     -14.9999      1.00000
     30     -14.9988      1.00000
     31     -14.9587      1.00000
     32     -14.9574      1.00000
     33     -14.0953      1.00000
     34     -14.0716      1.00000
     35     -13.3563      1.00000
     36     -13.3357      1.00000
     37     -13.2556      1.00000
     38     -13.2298      1.00000
     39     -12.9904      1.00000
     40     -12.9589      1.00000
     41     -12.9309      1.00000
     42     -12.9084      1.00000
     43     -12.8917      1.00000
     44     -12.8652      1.00000
     45     -12.8202      1.00000
     46     -12.8073      1.00000
     47     -12.7772      1.00000
     48     -12.7376      1.00000
     49     -12.7085      1.00000
     50     -12.6857      1.00000
     51     -12.6741      1.00000
     52     -12.6555      1.00000
     53     -12.5225      1.00000
     54     -12.5055      1.00000
     55     -12.4763      1.00000
     56     -12.4552      1.00000
     57      -1.9974      1.00000
     58      -1.9799      1.00000
     59      -1.8555      1.00000
     60      -1.8147      1.00000
     61      -1.6624      1.00000
     62      -1.5909      1.00000
     63      -1.5232      1.00000
     64      -1.4878      1.00000
     65      -1.4432      1.00000
     66      -1.3617      1.00000
     67      -1.3094      1.00000
     68      -1.2058      1.00000
     69      -1.0732      1.00000
     70      -1.0542      1.00000
     71      -0.9742      1.00000
     72      -0.9434      1.00000
     73      -0.8451      1.00000
     74      -0.7968      1.00000
     75      -0.7502      1.00000
     76      -0.6685      1.00000
     77      -0.5696      1.00000
     78      -0.5127      1.00000
     79      -0.3862      1.00000
     80      -0.3476      1.00000
     81      -0.2741      1.00000
     82      -0.2225      1.00000
     83      -0.1483      1.00000
     84      -0.1174      1.00000
     85      -0.0907      1.00000
     86      -0.0404      1.00000
     87       0.0019      1.00000
     88       0.0696      1.00000
     89       0.1195      1.00000
     90       0.1750      1.00000
     91       0.2155      1.00000
     92       0.3042      1.00000
     93       0.6306      1.00000
     94       0.6896      1.00000
     95       0.7117      1.00000
     96       0.8401      1.00000
     97       1.3359      1.00000
     98       1.4003      1.00000
     99       1.4598      1.00000
    100       1.4882      1.00000
    101       1.5548      1.00000
    102       1.5862      1.00000
    103       1.8536      1.00000
    104       1.9488      1.00000
    105       2.0169      1.00000
    106       2.1307      1.00000
    107       2.2066      1.00000
    108       2.2422      1.00000
    109       2.2986      1.00000
    110       2.3457      1.00000
    111       2.3779      1.00000
    112       2.4316      1.00000
    113       2.4616      1.00000
    114       2.4854      1.00000
    115       2.5302      1.00000
    116       2.5445      1.00000
    117       2.6172      1.00000
    118       2.6703      1.00000
    119       2.6987      1.00000
    120       2.7417      1.00000
    121       3.0199      1.00000
    122       3.0628      1.00000
    123       3.0857      1.00000
    124       3.1304      1.00000
    125       3.1832      1.00000
    126       3.2116      1.00000
    127       3.2296      1.00000
    128       3.2400      1.00000
    129       3.2705      1.00000
    130       3.2958      1.00000
    131       3.3409      1.00000
    132       3.4381      1.00000
    133       3.4635      1.00000
    134       3.5500      1.00000
    135       3.5866      1.00000
    136       3.6260      1.00000
    137       3.8664      1.00000
    138       3.9057      1.00000
    139       3.9381      1.00000
    140       3.9728      1.00000
    141       4.7422      0.00000
    142       4.7582      0.00000
    143       5.2890      0.00000
    144       5.3721      0.00000
    145       5.4913      0.00000
    146       5.5190      0.00000
    147       5.6300      0.00000
    148       5.6539      0.00000
    149       5.7531      0.00000
    150       5.7845      0.00000
    151       5.8651      0.00000
    152       5.9106      0.00000
    153       6.2195      0.00000
    154       6.2624      0.00000
    155       6.3235      0.00000
    156       6.3891      0.00000
    157       6.4244      0.00000
    158       6.5015      0.00000
    159       6.5384      0.00000
    160       6.6347      0.00000
    161       7.5089      0.00000
    162       7.6586      0.00000
    163       8.1418      0.00000
    164       8.2959      0.00000
    165       8.5828      0.00000
    166       8.7784      0.00000
    167       9.1649      0.00000
    168       9.2956      0.00000
    169      10.5394      0.00000
    170      10.5464      0.00000

 k-point  26 :       0.3750    0.2500   -0.1250
  band No.  band energies     occupation 
      1     -33.9901      1.00000
      2     -33.9879      1.00000
      3     -33.9805      1.00000
      4     -33.9793      1.00000
      5     -33.9784      1.00000
      6     -33.9772      1.00000
      7     -33.9705      1.00000
      8     -33.9683      1.00000
      9     -15.7637      1.00000
     10     -15.7559      1.00000
     11     -15.7302      1.00000
     12     -15.7254      1.00000
     13     -15.6768      1.00000
     14     -15.6681      1.00000
     15     -15.6330      1.00000
     16     -15.6296      1.00000
     17     -15.3727      1.00000
     18     -15.3678      1.00000
     19     -15.3594      1.00000
     20     -15.3567      1.00000
     21     -15.3419      1.00000
     22     -15.3324      1.00000
     23     -15.2457      1.00000
     24     -15.2437      1.00000
     25     -15.1781      1.00000
     26     -15.1742      1.00000
     27     -15.0804      1.00000
     28     -15.0765      1.00000
     29     -15.0593      1.00000
     30     -15.0572      1.00000
     31     -15.0264      1.00000
     32     -15.0242      1.00000
     33     -13.6414      1.00000
     34     -13.6183      1.00000
     35     -13.2092      1.00000
     36     -13.1944      1.00000
     37     -13.1807      1.00000
     38     -13.1702      1.00000
     39     -13.0781      1.00000
     40     -13.0587      1.00000
     41     -12.9351      1.00000
     42     -12.8797      1.00000
     43     -12.8616      1.00000
     44     -12.8408      1.00000
     45     -12.8213      1.00000
     46     -12.8016      1.00000
     47     -12.7760      1.00000
     48     -12.7490      1.00000
     49     -12.7044      1.00000
     50     -12.6907      1.00000
     51     -12.6529      1.00000
     52     -12.6336      1.00000
     53     -12.6237      1.00000
     54     -12.6144      1.00000
     55     -12.5736      1.00000
     56     -12.5375      1.00000
     57      -1.7530      1.00000
     58      -1.7158      1.00000
     59      -1.6898      1.00000
     60      -1.6584      1.00000
     61      -1.5922      1.00000
     62      -1.5234      1.00000
     63      -1.2362      1.00000
     64      -1.1973      1.00000
     65      -1.1563      1.00000
     66      -1.1223      1.00000
     67      -1.0959      1.00000
     68      -1.0263      1.00000
     69      -0.9839      1.00000
     70      -0.9267      1.00000
     71      -0.8587      1.00000
     72      -0.7968      1.00000
     73      -0.7284      1.00000
     74      -0.6937      1.00000
     75      -0.6655      1.00000
     76      -0.6253      1.00000
     77      -0.5315      1.00000
     78      -0.5176      1.00000
     79      -0.4812      1.00000
     80      -0.4271      1.00000
     81      -0.3570      1.00000
     82      -0.3090      1.00000
     83      -0.2659      1.00000
     84      -0.2374      1.00000
     85      -0.1933      1.00000
     86      -0.1788      1.00000
     87      -0.1447      1.00000
     88      -0.1134      1.00000
     89      -0.0747      1.00000
     90       0.0151      1.00000
     91       0.1377      1.00000
     92       0.1683      1.00000
     93       0.4691      1.00000
     94       0.5410      1.00000
     95       0.6463      1.00000
     96       0.7095      1.00000
     97       0.7797      1.00000
     98       0.8866      1.00000
     99       0.9911      1.00000
    100       1.1074      1.00000
    101       1.1838      1.00000
    102       1.2764      1.00000
    103       1.5421      1.00000
    104       1.6661      1.00000
    105       1.9990      1.00000
    106       2.0205      1.00000
    107       2.0972      1.00000
    108       2.1232      1.00000
    109       2.2256      1.00000
    110       2.2449      1.00000
    111       2.2909      1.00000
    112       2.3393      1.00000
    113       2.3560      1.00000
    114       2.4218      1.00000
    115       2.4901      1.00000
    116       2.5299      1.00000
    117       2.5792      1.00000
    118       2.6159      1.00000
    119       2.7275      1.00000
    120       2.7817      1.00000
    121       2.7989      1.00000
    122       2.8285      1.00000
    123       2.9462      1.00000
    124       2.9922      1.00000
    125       3.0245      1.00000
    126       3.0362      1.00000
    127       3.0861      1.00000
    128       3.1336      1.00000
    129       3.3279      1.00000
    130       3.4578      1.00000
    131       3.4855      1.00000
    132       3.5567      1.00000
    133       3.6105      1.00000
    134       3.6510      1.00000
    135       3.6807      1.00000
    136       3.7448      1.00000
    137       3.8123      1.00000
    138       3.8212      1.00000
    139       3.9227      1.00000
    140       3.9606      1.00000
    141       5.3233      0.00000
    142       5.4529      0.00000
    143       5.6376      0.00000
    144       5.7061      0.00000
    145       5.7768      0.00000
    146       5.8047      0.00000
    147       5.8562      0.00000
    148       5.9027      0.00000
    149       5.9350      0.00000
    150       6.0214      0.00000
    151       6.0591      0.00000
    152       6.0699      0.00000
    153       6.1250      0.00000
    154       6.1582      0.00000
    155       6.2233      0.00000
    156       6.2604      0.00000
    157       6.3806      0.00000
    158       6.4428      0.00000
    159       6.5964      0.00000
    160       6.7657      0.00000
    161       7.4338      0.00000
    162       7.5652      0.00000
    163       7.9485      0.00000
    164       8.0345      0.00000
    165       8.1679      0.00000
    166       8.2155      0.00000
    167       8.5960      0.00000
    168       8.7800      0.00000
    169      10.8361      0.00000
    170      10.8443      0.00000

 k-point  27 :      -0.3750    0.2500   -0.1250
  band No.  band energies     occupation 
      1     -33.9901      1.00000
      2     -33.9880      1.00000
      3     -33.9805      1.00000
      4     -33.9793      1.00000
      5     -33.9784      1.00000
      6     -33.9772      1.00000
      7     -33.9705      1.00000
      8     -33.9683      1.00000
      9     -15.7627      1.00000
     10     -15.7584      1.00000
     11     -15.7306      1.00000
     12     -15.7240      1.00000
     13     -15.6743      1.00000
     14     -15.6703      1.00000
     15     -15.6342      1.00000
     16     -15.6287      1.00000
     17     -15.3724      1.00000
     18     -15.3710      1.00000
     19     -15.3575      1.00000
     20     -15.3569      1.00000
     21     -15.3392      1.00000
     22     -15.3331      1.00000
     23     -15.2459      1.00000
     24     -15.2434      1.00000
     25     -15.1776      1.00000
     26     -15.1738      1.00000
     27     -15.0803      1.00000
     28     -15.0773      1.00000
     29     -15.0594      1.00000
     30     -15.0572      1.00000
     31     -15.0262      1.00000
     32     -15.0245      1.00000
     33     -13.6402      1.00000
     34     -13.6216      1.00000
     35     -13.2090      1.00000
     36     -13.2005      1.00000
     37     -13.1760      1.00000
     38     -13.1653      1.00000
     39     -13.0827      1.00000
     40     -13.0505      1.00000
     41     -12.9297      1.00000
     42     -12.9002      1.00000
     43     -12.8668      1.00000
     44     -12.8383      1.00000
     45     -12.8194      1.00000
     46     -12.7939      1.00000
     47     -12.7767      1.00000
     48     -12.7454      1.00000
     49     -12.7010      1.00000
     50     -12.6903      1.00000
     51     -12.6556      1.00000
     52     -12.6402      1.00000
     53     -12.6298      1.00000
     54     -12.5985      1.00000
     55     -12.5632      1.00000
     56     -12.5524      1.00000
     57      -1.7574      1.00000
     58      -1.7199      1.00000
     59      -1.6900      1.00000
     60      -1.6399      1.00000
     61      -1.5714      1.00000
     62      -1.5545      1.00000
     63      -1.2537      1.00000
     64      -1.1797      1.00000
     65      -1.1669      1.00000
     66      -1.1253      1.00000
     67      -1.1053      1.00000
     68      -1.0053      1.00000
     69      -0.9696      1.00000
     70      -0.9272      1.00000
     71      -0.8569      1.00000
     72      -0.8007      1.00000
     73      -0.7186      1.00000
     74      -0.7090      1.00000
     75      -0.6614      1.00000
     76      -0.6287      1.00000
     77      -0.5786      1.00000
     78      -0.4946      1.00000
     79      -0.4551      1.00000
     80      -0.4189      1.00000
     81      -0.3697      1.00000
     82      -0.3048      1.00000
     83      -0.2782      1.00000
     84      -0.2480      1.00000
     85      -0.2037      1.00000
     86      -0.1713      1.00000
     87      -0.1460      1.00000
     88      -0.0856      1.00000
     89      -0.0549      1.00000
     90      -0.0059      1.00000
     91       0.1388      1.00000
     92       0.1664      1.00000
     93       0.4623      1.00000
     94       0.5400      1.00000
     95       0.6277      1.00000
     96       0.7308      1.00000
     97       0.7788      1.00000
     98       0.8890      1.00000
     99       0.9978      1.00000
    100       1.0953      1.00000
    101       1.2028      1.00000
    102       1.2631      1.00000
    103       1.5310      1.00000
    104       1.6726      1.00000
    105       2.0002      1.00000
    106       2.0269      1.00000
    107       2.0943      1.00000
    108       2.1215      1.00000
    109       2.2016      1.00000
    110       2.2668      1.00000
    111       2.2941      1.00000
    112       2.3384      1.00000
    113       2.3797      1.00000
    114       2.3910      1.00000
    115       2.4775      1.00000
    116       2.5421      1.00000
    117       2.5572      1.00000
    118       2.6479      1.00000
    119       2.7412      1.00000
    120       2.7695      1.00000
    121       2.7944      1.00000
    122       2.8353      1.00000
    123       2.9557      1.00000
    124       2.9687      1.00000
    125       3.0038      1.00000
    126       3.0616      1.00000
    127       3.0851      1.00000
    128       3.1335      1.00000
    129       3.3636      1.00000
    130       3.4476      1.00000
    131       3.4913      1.00000
    132       3.5342      1.00000
    133       3.5796      1.00000
    134       3.6553      1.00000
    135       3.7057      1.00000
    136       3.7295      1.00000
    137       3.8140      1.00000
    138       3.8217      1.00000
    139       3.9394      1.00000
    140       3.9533      1.00000
    141       5.3339      0.00000
    142       5.4394      0.00000
    143       5.6381      0.00000
    144       5.7306      0.00000
    145       5.7663      0.00000
    146       5.7939      0.00000
    147       5.8686      0.00000
    148       5.8887      0.00000
    149       5.9619      0.00000
    150       5.9796      0.00000
    151       6.0366      0.00000
    152       6.0844      0.00000
    153       6.1437      0.00000
    154       6.1739      0.00000
    155       6.2189      0.00000
    156       6.2518      0.00000
    157       6.3567      0.00000
    158       6.4670      0.00000
    159       6.5991      0.00000
    160       6.7668      0.00000
    161       7.4356      0.00000
    162       7.5615      0.00000
    163       7.9511      0.00000
    164       8.0217      0.00000
    165       8.1668      0.00000
    166       8.2263      0.00000
    167       8.6020      0.00000
    168       8.7743      0.00000
    169      10.8376      0.00000
    170      10.8428      0.00000

 k-point  28 :      -0.1250    0.2500   -0.1250
  band No.  band energies     occupation 
      1     -33.9979      1.00000
      2     -33.9957      1.00000
      3     -33.9875      1.00000
      4     -33.9854      1.00000
      5     -33.9722      1.00000
      6     -33.9700      1.00000
      7     -33.9636      1.00000
      8     -33.9614      1.00000
      9     -15.8550      1.00000
     10     -15.8454      1.00000
     11     -15.7347      1.00000
     12     -15.7318      1.00000
     13     -15.6060      1.00000
     14     -15.6037      1.00000
     15     -15.5256      1.00000
     16     -15.5222      1.00000
     17     -15.4472      1.00000
     18     -15.4424      1.00000
     19     -15.3194      1.00000
     20     -15.3176      1.00000
     21     -15.2523      1.00000
     22     -15.2489      1.00000
     23     -15.1927      1.00000
     24     -15.1908      1.00000
     25     -15.1602      1.00000
     26     -15.1564      1.00000
     27     -15.0349      1.00000
     28     -15.0321      1.00000
     29     -14.9999      1.00000
     30     -14.9990      1.00000
     31     -14.9587      1.00000
     32     -14.9579      1.00000
     33     -14.0945      1.00000
     34     -14.0735      1.00000
     35     -13.3585      1.00000
     36     -13.3329      1.00000
     37     -13.2557      1.00000
     38     -13.2299      1.00000
     39     -12.9947      1.00000
     40     -12.9497      1.00000
     41     -12.9281      1.00000
     42     -12.9082      1.00000
     43     -12.8932      1.00000
     44     -12.8755      1.00000
     45     -12.8214      1.00000
     46     -12.8044      1.00000
     47     -12.7682      1.00000
     48     -12.7461      1.00000
     49     -12.7164      1.00000
     50     -12.6882      1.00000
     51     -12.6669      1.00000
     52     -12.6479      1.00000
     53     -12.5232      1.00000
     54     -12.5051      1.00000
     55     -12.4744      1.00000
     56     -12.4593      1.00000
     57      -2.0021      1.00000
     58      -1.9756      1.00000
     59      -1.8451      1.00000
     60      -1.8237      1.00000
     61      -1.6648      1.00000
     62      -1.5890      1.00000
     63      -1.5246      1.00000
     64      -1.4863      1.00000
     65      -1.4427      1.00000
     66      -1.3621      1.00000
     67      -1.3143      1.00000
     68      -1.2016      1.00000
     69      -1.0791      1.00000
     70      -1.0487      1.00000
     71      -0.9705      1.00000
     72      -0.9513      1.00000
     73      -0.8570      1.00000
     74      -0.7868      1.00000
     75      -0.7381      1.00000
     76      -0.6721      1.00000
     77      -0.5563      1.00000
     78      -0.5234      1.00000
     79      -0.3818      1.00000
     80      -0.3581      1.00000
     81      -0.2657      1.00000
     82      -0.2356      1.00000
     83      -0.1652      1.00000
     84      -0.1041      1.00000
     85      -0.0755      1.00000
     86      -0.0381      1.00000
     87      -0.0018      1.00000
     88       0.0657      1.00000
     89       0.1244      1.00000
     90       0.1773      1.00000
     91       0.2096      1.00000
     92       0.3030      1.00000
     93       0.6256      1.00000
     94       0.6918      1.00000
     95       0.7234      1.00000
     96       0.8306      1.00000
     97       1.3496      1.00000
     98       1.3791      1.00000
     99       1.4531      1.00000
    100       1.4677      1.00000
    101       1.5460      1.00000
    102       1.6318      1.00000
    103       1.8818      1.00000
    104       1.9343      1.00000
    105       2.0395      1.00000
    106       2.0891      1.00000
    107       2.1977      1.00000
    108       2.2516      1.00000
    109       2.3007      1.00000
    110       2.3270      1.00000
    111       2.3574      1.00000
    112       2.4434      1.00000
    113       2.4673      1.00000
    114       2.5099      1.00000
    115       2.5420      1.00000
    116       2.5699      1.00000
    117       2.5873      1.00000
    118       2.6556      1.00000
    119       2.6893      1.00000
    120       2.7618      1.00000
    121       3.0229      1.00000
    122       3.0524      1.00000
    123       3.0813      1.00000
    124       3.1327      1.00000
    125       3.1651      1.00000
    126       3.2216      1.00000
    127       3.2245      1.00000
    128       3.2502      1.00000
    129       3.2748      1.00000
    130       3.2924      1.00000
    131       3.3545      1.00000
    132       3.4253      1.00000
    133       3.4685      1.00000
    134       3.5469      1.00000
    135       3.5912      1.00000
    136       3.6274      1.00000
    137       3.8603      1.00000
    138       3.9046      1.00000
    139       3.9538      1.00000
    140       3.9607      1.00000
    141       4.7454      0.00000
    142       4.7586      0.00000
    143       5.3044      0.00000
    144       5.3503      0.00000
    145       5.4882      0.00000
    146       5.5275      0.00000
    147       5.6178      0.00000
    148       5.6771      0.00000
    149       5.7393      0.00000
    150       5.7969      0.00000
    151       5.8520      0.00000
    152       5.9089      0.00000
    153       6.2140      0.00000
    154       6.2573      0.00000
    155       6.3291      0.00000
    156       6.3919      0.00000
    157       6.4396      0.00000
    158       6.4962      0.00000
    159       6.5310      0.00000
    160       6.6379      0.00000
    161       7.5048      0.00000
    162       7.6630      0.00000
    163       8.1407      0.00000
    164       8.2981      0.00000
    165       8.5840      0.00000
    166       8.7752      0.00000
    167       9.1661      0.00000
    168       9.2950      0.00000
    169      10.5350      0.00000
    170      10.5508      0.00000

 k-point  29 :       0.1250   -0.2500   -0.1250
  band No.  band energies     occupation 
      1     -33.9979      1.00000
      2     -33.9957      1.00000
      3     -33.9875      1.00000
      4     -33.9854      1.00000
      5     -33.9722      1.00000
      6     -33.9700      1.00000
      7     -33.9636      1.00000
      8     -33.9614      1.00000
      9     -15.8549      1.00000
     10     -15.8454      1.00000
     11     -15.7353      1.00000
     12     -15.7305      1.00000
     13     -15.6053      1.00000
     14     -15.6037      1.00000
     15     -15.5266      1.00000
     16     -15.5217      1.00000
     17     -15.4468      1.00000
     18     -15.4437      1.00000
     19     -15.3203      1.00000
     20     -15.3159      1.00000
     21     -15.2521      1.00000
     22     -15.2501      1.00000
     23     -15.1942      1.00000
     24     -15.1902      1.00000
     25     -15.1596      1.00000
     26     -15.1570      1.00000
     27     -15.0345      1.00000
     28     -15.0327      1.00000
     29     -15.0004      1.00000
     30     -14.9983      1.00000
     31     -14.9588      1.00000
     32     -14.9573      1.00000
     33     -14.0952      1.00000
     34     -14.0721      1.00000
     35     -13.3590      1.00000
     36     -13.3312      1.00000
     37     -13.2547      1.00000
     38     -13.2314      1.00000
     39     -12.9954      1.00000
     40     -12.9466      1.00000
     41     -12.9261      1.00000
     42     -12.9102      1.00000
     43     -12.8935      1.00000
     44     -12.8780      1.00000
     45     -12.8205      1.00000
     46     -12.8066      1.00000
     47     -12.7712      1.00000
     48     -12.7443      1.00000
     49     -12.7138      1.00000
     50     -12.6951      1.00000
     51     -12.6604      1.00000
     52     -12.6498      1.00000
     53     -12.5236      1.00000
     54     -12.5035      1.00000
     55     -12.4758      1.00000
     56     -12.4575      1.00000
     57      -2.0022      1.00000
     58      -1.9752      1.00000
     59      -1.8464      1.00000
     60      -1.8222      1.00000
     61      -1.6631      1.00000
     62      -1.5913      1.00000
     63      -1.5256      1.00000
     64      -1.4852      1.00000
     65      -1.4426      1.00000
     66      -1.3621      1.00000
     67      -1.3165      1.00000
     68      -1.1996      1.00000
     69      -1.0812      1.00000
     70      -1.0456      1.00000
     71      -0.9670      1.00000
     72      -0.9547      1.00000
     73      -0.8564      1.00000
     74      -0.7899      1.00000
     75      -0.7355      1.00000
     76      -0.6731      1.00000
     77      -0.5566      1.00000
     78      -0.5229      1.00000
     79      -0.3818      1.00000
     80      -0.3575      1.00000
     81      -0.2680      1.00000
     82      -0.2368      1.00000
     83      -0.1590      1.00000
     84      -0.1070      1.00000
     85      -0.0799      1.00000
     86      -0.0376      1.00000
     87       0.0012      1.00000
     88       0.0663      1.00000
     89       0.1286      1.00000
     90       0.1770      1.00000
     91       0.2014      1.00000
     92       0.3064      1.00000
     93       0.6243      1.00000
     94       0.6989      1.00000
     95       0.7224      1.00000
     96       0.8269      1.00000
     97       1.3545      1.00000
     98       1.3812      1.00000
     99       1.4427      1.00000
    100       1.4649      1.00000
    101       1.5526      1.00000
    102       1.6294      1.00000
    103       1.8703      1.00000
    104       1.9434      1.00000
    105       2.0516      1.00000
    106       2.0878      1.00000
    107       2.1987      1.00000
    108       2.2318      1.00000
    109       2.3061      1.00000
    110       2.3371      1.00000
    111       2.3567      1.00000
    112       2.4460      1.00000
    113       2.4702      1.00000
    114       2.5080      1.00000
    115       2.5410      1.00000
    116       2.5631      1.00000
    117       2.5862      1.00000
    118       2.6589      1.00000
    119       2.6913      1.00000
    120       2.7590      1.00000
    121       3.0196      1.00000
    122       3.0600      1.00000
    123       3.0748      1.00000
    124       3.1374      1.00000
    125       3.1643      1.00000
    126       3.2193      1.00000
    127       3.2273      1.00000
    128       3.2508      1.00000
    129       3.2720      1.00000
    130       3.2914      1.00000
    131       3.3438      1.00000
    132       3.4381      1.00000
    133       3.4862      1.00000
    134       3.5360      1.00000
    135       3.5896      1.00000
    136       3.6188      1.00000
    137       3.8634      1.00000
    138       3.9062      1.00000
    139       3.9496      1.00000
    140       3.9634      1.00000
    141       4.7412      0.00000
    142       4.7610      0.00000
    143       5.3036      0.00000
    144       5.3548      0.00000
    145       5.4880      0.00000
    146       5.5216      0.00000
    147       5.6274      0.00000
    148       5.6669      0.00000
    149       5.7545      0.00000
    150       5.7807      0.00000
    151       5.8519      0.00000
    152       5.9111      0.00000
    153       6.2152      0.00000
    154       6.2897      0.00000
    155       6.3170      0.00000
    156       6.3777      0.00000
    157       6.4251      0.00000
    158       6.5030      0.00000
    159       6.5352      0.00000
    160       6.6370      0.00000
    161       7.5057      0.00000
    162       7.6625      0.00000
    163       8.1404      0.00000
    164       8.2974      0.00000
    165       8.5845      0.00000
    166       8.7764      0.00000
    167       9.1655      0.00000
    168       9.2949      0.00000
    169      10.5351      0.00000
    170      10.5515      0.00000

 k-point  30 :       0.3750   -0.2500   -0.1250
  band No.  band energies     occupation 
      1     -33.9901      1.00000
      2     -33.9879      1.00000
      3     -33.9805      1.00000
      4     -33.9793      1.00000
      5     -33.9784      1.00000
      6     -33.9772      1.00000
      7     -33.9705      1.00000
      8     -33.9683      1.00000
      9     -15.7637      1.00000
     10     -15.7558      1.00000
     11     -15.7311      1.00000
     12     -15.7234      1.00000
     13     -15.6745      1.00000
     14     -15.6718      1.00000
     15     -15.6338      1.00000
     16     -15.6287      1.00000
     17     -15.3732      1.00000
     18     -15.3679      1.00000
     19     -15.3597      1.00000
     20     -15.3564      1.00000
     21     -15.3407      1.00000
     22     -15.3328      1.00000
     23     -15.2461      1.00000
     24     -15.2433      1.00000
     25     -15.1773      1.00000
     26     -15.1750      1.00000
     27     -15.0806      1.00000
     28     -15.0764      1.00000
     29     -15.0597      1.00000
     30     -15.0565      1.00000
     31     -15.0264      1.00000
     32     -15.0242      1.00000
     33     -13.6411      1.00000
     34     -13.6191      1.00000
     35     -13.2113      1.00000
     36     -13.1909      1.00000
     37     -13.1863      1.00000
     38     -13.1635      1.00000
     39     -13.0833      1.00000
     40     -13.0505      1.00000
     41     -12.9288      1.00000
     42     -12.8940      1.00000
     43     -12.8666      1.00000
     44     -12.8342      1.00000
     45     -12.8199      1.00000
     46     -12.8035      1.00000
     47     -12.7700      1.00000
     48     -12.7565      1.00000
     49     -12.7010      1.00000
     50     -12.6923      1.00000
     51     -12.6546      1.00000
     52     -12.6467      1.00000
     53     -12.6212      1.00000
     54     -12.5966      1.00000
     55     -12.5704      1.00000
     56     -12.5444      1.00000
     57      -1.7602      1.00000
     58      -1.7112      1.00000
     59      -1.6938      1.00000
     60      -1.6394      1.00000
     61      -1.5793      1.00000
     62      -1.5495      1.00000
     63      -1.2540      1.00000
     64      -1.1923      1.00000
     65      -1.1511      1.00000
     66      -1.1186      1.00000
     67      -1.1112      1.00000
     68      -1.0028      1.00000
     69      -0.9707      1.00000
     70      -0.9272      1.00000
     71      -0.8647      1.00000
     72      -0.8060      1.00000
     73      -0.7346      1.00000
     74      -0.7023      1.00000
     75      -0.6585      1.00000
     76      -0.6068      1.00000
     77      -0.5528      1.00000
     78      -0.5080      1.00000
     79      -0.4697      1.00000
     80      -0.4292      1.00000
     81      -0.3724      1.00000
     82      -0.3034      1.00000
     83      -0.2700      1.00000
     84      -0.2453      1.00000
     85      -0.2056      1.00000
     86      -0.1821      1.00000
     87      -0.1490      1.00000
     88      -0.0720      1.00000
     89      -0.0539      1.00000
     90      -0.0073      1.00000
     91       0.1352      1.00000
     92       0.1679      1.00000
     93       0.4716      1.00000
     94       0.5302      1.00000
     95       0.6283      1.00000
     96       0.7306      1.00000
     97       0.7823      1.00000
     98       0.8793      1.00000
     99       0.9993      1.00000
    100       1.1034      1.00000
    101       1.1998      1.00000
    102       1.2633      1.00000
    103       1.5446      1.00000
    104       1.6580      1.00000
    105       1.9900      1.00000
    106       2.0276      1.00000
    107       2.0989      1.00000
    108       2.1284      1.00000
    109       2.2063      1.00000
    110       2.2636      1.00000
    111       2.3017      1.00000
    112       2.3362      1.00000
    113       2.3759      1.00000
    114       2.3877      1.00000
    115       2.4747      1.00000
    116       2.5419      1.00000
    117       2.5656      1.00000
    118       2.6431      1.00000
    119       2.7408      1.00000
    120       2.7729      1.00000
    121       2.7922      1.00000
    122       2.8285      1.00000
    123       2.9525      1.00000
    124       2.9630      1.00000
    125       3.0214      1.00000
    126       3.0585      1.00000
    127       3.0800      1.00000
    128       3.1394      1.00000
    129       3.3572      1.00000
    130       3.4411      1.00000
    131       3.4962      1.00000
    132       3.5405      1.00000
    133       3.6009      1.00000
    134       3.6466      1.00000
    135       3.6850      1.00000
    136       3.7390      1.00000
    137       3.8111      1.00000
    138       3.8231      1.00000
    139       3.9374      1.00000
    140       3.9561      1.00000
    141       5.3319      0.00000
    142       5.4426      0.00000
    143       5.6296      0.00000
    144       5.7336      0.00000
    145       5.7682      0.00000
    146       5.7942      0.00000
    147       5.8256      0.00000
    148       5.9185      0.00000
    149       5.9744      0.00000
    150       5.9994      0.00000
    151       6.0370      0.00000
    152       6.0779      0.00000
    153       6.1347      0.00000
    154       6.1619      0.00000
    155       6.2227      0.00000
    156       6.2618      0.00000
    157       6.3850      0.00000
    158       6.4346      0.00000
    159       6.5990      0.00000
    160       6.7661      0.00000
    161       7.4358      0.00000
    162       7.5612      0.00000
    163       7.9456      0.00000
    164       8.0301      0.00000
    165       8.1716      0.00000
    166       8.2201      0.00000
    167       8.6011      0.00000
    168       8.7748      0.00000
    169      10.8370      0.00000
    170      10.8436      0.00000

 k-point  31 :      -0.3750   -0.2500   -0.1250
  band No.  band energies     occupation 
      1     -33.9901      1.00000
      2     -33.9880      1.00000
      3     -33.9805      1.00000
      4     -33.9793      1.00000
      5     -33.9784      1.00000
      6     -33.9772      1.00000
      7     -33.9705      1.00000
      8     -33.9683      1.00000
      9     -15.7632      1.00000
     10     -15.7580      1.00000
     11     -15.7302      1.00000
     12     -15.7253      1.00000
     13     -15.6763      1.00000
     14     -15.6671      1.00000
     15     -15.6338      1.00000
     16     -15.6293      1.00000
     17     -15.3730      1.00000
     18     -15.3691      1.00000
     19     -15.3596      1.00000
     20     -15.3549      1.00000
     21     -15.3397      1.00000
     22     -15.3337      1.00000
     23     -15.2462      1.00000
     24     -15.2432      1.00000
     25     -15.1782      1.00000
     26     -15.1731      1.00000
     27     -15.0803      1.00000
     28     -15.0772      1.00000
     29     -15.0593      1.00000
     30     -15.0576      1.00000
     31     -15.0261      1.00000
     32     -15.0247      1.00000
     33     -13.6406      1.00000
     34     -13.6206      1.00000
     35     -13.2089      1.00000
     36     -13.1986      1.00000
     37     -13.1742      1.00000
     38     -13.1715      1.00000
     39     -13.0771      1.00000
     40     -13.0597      1.00000
     41     -12.9358      1.00000
     42     -12.8844      1.00000
     43     -12.8624      1.00000
     44     -12.8436      1.00000
     45     -12.8230      1.00000
     46     -12.7905      1.00000
     47     -12.7792      1.00000
     48     -12.7415      1.00000
     49     -12.7039      1.00000
     50     -12.6907      1.00000
     51     -12.6529      1.00000
     52     -12.6329      1.00000
     53     -12.6274      1.00000
     54     -12.6140      1.00000
     55     -12.5723      1.00000
     56     -12.5416      1.00000
     57      -1.7533      1.00000
     58      -1.7128      1.00000
     59      -1.6951      1.00000
     60      -1.6589      1.00000
     61      -1.5864      1.00000
     62      -1.5253      1.00000
     63      -1.2386      1.00000
     64      -1.1826      1.00000
     65      -1.1668      1.00000
     66      -1.1315      1.00000
     67      -1.1000      1.00000
     68      -1.0244      1.00000
     69      -0.9792      1.00000
     70      -0.9268      1.00000
     71      -0.8427      1.00000
     72      -0.7983      1.00000
     73      -0.7104      1.00000
     74      -0.6995      1.00000
     75      -0.6738      1.00000
     76      -0.6428      1.00000
     77      -0.5684      1.00000
     78      -0.4897      1.00000
     79      -0.4716      1.00000
     80      -0.4145      1.00000
     81      -0.3632      1.00000
     82      -0.3079      1.00000
     83      -0.2734      1.00000
     84      -0.2396      1.00000
     85      -0.1971      1.00000
     86      -0.1852      1.00000
     87      -0.1359      1.00000
     88      -0.0994      1.00000
     89      -0.0771      1.00000
     90       0.0097      1.00000
     91       0.1336      1.00000
     92       0.1734      1.00000
     93       0.4732      1.00000
     94       0.5362      1.00000
     95       0.6449      1.00000
     96       0.7071      1.00000
     97       0.7873      1.00000
     98       0.8817      1.00000
     99       1.0008      1.00000
    100       1.0935      1.00000
    101       1.1850      1.00000
    102       1.2783      1.00000
    103       1.5328      1.00000
    104       1.6787      1.00000
    105       2.0038      1.00000
    106       2.0319      1.00000
    107       2.0802      1.00000
    108       2.1206      1.00000
    109       2.2146      1.00000
    110       2.2600      1.00000
    111       2.2855      1.00000
    112       2.3366      1.00000
    113       2.3638      1.00000
    114       2.4189      1.00000
    115       2.4922      1.00000
    116       2.5271      1.00000
    117       2.5738      1.00000
    118       2.6201      1.00000
    119       2.7268      1.00000
    120       2.7797      1.00000
    121       2.8034      1.00000
    122       2.8342      1.00000
    123       2.9540      1.00000
    124       2.9833      1.00000
    125       3.0186      1.00000
    126       3.0357      1.00000
    127       3.0918      1.00000
    128       3.1269      1.00000
    129       3.3335      1.00000
    130       3.4645      1.00000
    131       3.4845      1.00000
    132       3.5502      1.00000
    133       3.5872      1.00000
    134       3.6696      1.00000
    135       3.7019      1.00000
    136       3.7269      1.00000
    137       3.8108      1.00000
    138       3.8230      1.00000
    139       3.9239      1.00000
    140       3.9592      1.00000
    141       5.3286      0.00000
    142       5.4472      0.00000
    143       5.6431      0.00000
    144       5.7146      0.00000
    145       5.7695      0.00000
    146       5.8215      0.00000
    147       5.8306      0.00000
    148       5.9117      0.00000
    149       5.9668      0.00000
    150       5.9788      0.00000
    151       6.0273      0.00000
    152       6.1042      0.00000
    153       6.1360      0.00000
    154       6.1625      0.00000
    155       6.2040      0.00000
    156       6.2588      0.00000
    157       6.3639      0.00000
    158       6.4637      0.00000
    159       6.5994      0.00000
    160       6.7674      0.00000
    161       7.4331      0.00000
    162       7.5653      0.00000
    163       7.9533      0.00000
    164       8.0288      0.00000
    165       8.1591      0.00000
    166       8.2242      0.00000
    167       8.5972      0.00000
    168       8.7791      0.00000
    169      10.8360      0.00000
    170      10.8444      0.00000

 k-point  32 :      -0.1250   -0.2500   -0.1250
  band No.  band energies     occupation 
      1     -33.9979      1.00000
      2     -33.9957      1.00000
      3     -33.9875      1.00000
      4     -33.9854      1.00000
      5     -33.9722      1.00000
      6     -33.9700      1.00000
      7     -33.9636      1.00000
      8     -33.9614      1.00000
      9     -15.8551      1.00000
     10     -15.8454      1.00000
     11     -15.7347      1.00000
     12     -15.7317      1.00000
     13     -15.6063      1.00000
     14     -15.6034      1.00000
     15     -15.5260      1.00000
     16     -15.5218      1.00000
     17     -15.4476      1.00000
     18     -15.4415      1.00000
     19     -15.3201      1.00000
     20     -15.3169      1.00000
     21     -15.2523      1.00000
     22     -15.2487      1.00000
     23     -15.1932      1.00000
     24     -15.1907      1.00000
     25     -15.1597      1.00000
     26     -15.1568      1.00000
     27     -15.0341      1.00000
     28     -15.0330      1.00000
     29     -15.0000      1.00000
     30     -14.9989      1.00000
     31     -14.9586      1.00000
     32     -14.9580      1.00000
     33     -14.0947      1.00000
     34     -14.0731      1.00000
     35     -13.3556      1.00000
     36     -13.3380      1.00000
     37     -13.2562      1.00000
     38     -13.2284      1.00000
     39     -12.9892      1.00000
     40     -12.9628      1.00000
     41     -12.9321      1.00000
     42     -12.9069      1.00000
     43     -12.8879      1.00000
     44     -12.8666      1.00000
     45     -12.8206      1.00000
     46     -12.8055      1.00000
     47     -12.7740      1.00000
     48     -12.7404      1.00000
     49     -12.7061      1.00000
     50     -12.6878      1.00000
     51     -12.6696      1.00000
     52     -12.6596      1.00000
     53     -12.5229      1.00000
     54     -12.5046      1.00000
     55     -12.4779      1.00000
     56     -12.4555      1.00000
     57      -1.9975      1.00000
     58      -1.9800      1.00000
     59      -1.8570      1.00000
     60      -1.8133      1.00000
     61      -1.6612      1.00000
     62      -1.5918      1.00000
     63      -1.5234      1.00000
     64      -1.4878      1.00000
     65      -1.4429      1.00000
     66      -1.3621      1.00000
     67      -1.3083      1.00000
     68      -1.2068      1.00000
     69      -1.0709      1.00000
     70      -1.0553      1.00000
     71      -0.9769      1.00000
     72      -0.9440      1.00000
     73      -0.8410      1.00000
     74      -0.7970      1.00000
     75      -0.7516      1.00000
     76      -0.6694      1.00000
     77      -0.5692      1.00000
     78      -0.5134      1.00000
     79      -0.3851      1.00000
     80      -0.3473      1.00000
     81      -0.2766      1.00000
     82      -0.2207      1.00000
     83      -0.1553      1.00000
     84      -0.1131      1.00000
     85      -0.0829      1.00000
     86      -0.0413      1.00000
     87       0.0062      1.00000
     88       0.0648      1.00000
     89       0.1181      1.00000
     90       0.1688      1.00000
     91       0.2178      1.00000
     92       0.3067      1.00000
     93       0.6291      1.00000
     94       0.6841      1.00000
     95       0.7153      1.00000
     96       0.8432      1.00000
     97       1.3286      1.00000
     98       1.4128      1.00000
     99       1.4579      1.00000
    100       1.4896      1.00000
    101       1.5444      1.00000
    102       1.5890      1.00000
    103       1.8584      1.00000
    104       1.9548      1.00000
    105       2.0033      1.00000
    106       2.1433      1.00000
    107       2.2083      1.00000
    108       2.2351      1.00000
    109       2.2971      1.00000
    110       2.3475      1.00000
    111       2.3760      1.00000
    112       2.4322      1.00000
    113       2.4650      1.00000
    114       2.4793      1.00000
    115       2.5305      1.00000
    116       2.5542      1.00000
    117       2.6085      1.00000
    118       2.6709      1.00000
    119       2.6923      1.00000
    120       2.7486      1.00000
    121       3.0229      1.00000
    122       3.0574      1.00000
    123       3.0848      1.00000
    124       3.1311      1.00000
    125       3.1811      1.00000
    126       3.2116      1.00000
    127       3.2304      1.00000
    128       3.2464      1.00000
    129       3.2669      1.00000
    130       3.2969      1.00000
    131       3.3449      1.00000
    132       3.4252      1.00000
    133       3.4611      1.00000
    134       3.5548      1.00000
    135       3.5860      1.00000
    136       3.6339      1.00000
    137       3.8694      1.00000
    138       3.9030      1.00000
    139       3.9352      1.00000
    140       3.9743      1.00000
    141       4.7461      0.00000
    142       4.7563      0.00000
    143       5.2960      0.00000
    144       5.3555      0.00000
    145       5.4961      0.00000
    146       5.5320      0.00000
    147       5.6210      0.00000
    148       5.6595      0.00000
    149       5.7580      0.00000
    150       5.7694      0.00000
    151       5.8571      0.00000
    152       5.9210      0.00000
    153       6.2063      0.00000
    154       6.2867      0.00000
    155       6.3121      0.00000
    156       6.3846      0.00000
    157       6.4343      0.00000
    158       6.4963      0.00000
    159       6.5376      0.00000
    160       6.6366      0.00000
    161       7.5078      0.00000
    162       7.6596      0.00000
    163       8.1423      0.00000
    164       8.2960      0.00000
    165       8.5831      0.00000
    166       8.7769      0.00000
    167       9.1649      0.00000
    168       9.2962      0.00000
    169      10.5378      0.00000
    170      10.5456      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           3
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           4
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-17.788   0.000  -4.017   0.000   0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.001   0.000   0.001   0.000
 -4.017   0.000  -2.663   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000 -18.543   0.000  -0.000   0.000   0.000   0.127   5.625   0.000   0.000   0.000  -0.000  -0.110
  0.000   0.000   0.000   0.000  -0.000   0.000 -18.543   0.000   0.011   0.000   0.000   0.000   5.624   0.000  -0.011   0.000
 -0.001   0.000   0.000   0.000   0.000  -0.127   0.011   0.000 -18.545   0.000  -0.000   0.110  -0.011   0.000   5.627   0.000
 -0.000   0.000   0.000   0.000   5.625   0.000   0.000   0.000  -0.000  -0.110   8.544   0.000  -0.000   0.000   0.000   0.096
 -0.001   0.000   0.000   0.000   0.000   0.000   5.624   0.000  -0.011   0.000  -0.000   0.000   8.545   0.000   0.005   0.000
  0.001   0.000  -0.000   0.000  -0.000   0.110  -0.011   0.000   5.627   0.000   0.000  -0.096   0.005   0.000   8.544   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.003   0.000  -0.001   0.000
  0.010   0.000   0.002   0.000   0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
 -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.002   0.000   0.000   0.000  -0.003   0.000  -0.001   0.000
  0.013   0.000   0.002   0.000   0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.000
 -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength 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  -0.127   0.000  -0.000   0.000   0.000   0.000   0.110  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.127  -0.000  -0.000  -0.127  -0.000   0.000  -0.110   0.000   0.000   0.110   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.127  -0.000  -0.000  -0.000  -0.000   0.000  -0.110   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.110  -0.000   0.000  -0.000  -0.000  -0.000  -0.096   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.110   0.000   0.000   0.110   0.000  -0.000   0.096  -0.000  -0.000  -0.096  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.110   0.000   0.000   0.000   0.000  -0.000   0.096  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           3
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.127   0.000   0.000   0.000  -0.000   0.000   0.110  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.127  -0.000   0.000   0.127   0.000   0.000  -0.110   0.000  -0.000  -0.110  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.127   0.000  -0.000   0.000  -0.000  -0.000   0.110  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.110  -0.000  -0.000  -0.000   0.000  -0.000  -0.096   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.110   0.000  -0.000  -0.110  -0.000  -0.000   0.096  -0.000   0.000   0.096   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.110  -0.000   0.000  -0.000   0.000   0.000  -0.096   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           4
-17.787   0.000  -4.016   0.000   0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.001   0.000   0.001   0.000
 -4.016   0.000  -2.664   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000 -18.543   0.000   0.000   0.000  -0.000  -0.127   5.624   0.000  -0.000   0.000   0.000   0.110
  0.000   0.000   0.000   0.000   0.000   0.000 -18.542   0.000   0.011   0.000  -0.000   0.000   5.624   0.000  -0.011   0.000
 -0.001   0.000   0.000   0.000  -0.000   0.127   0.011   0.000 -18.545   0.000   0.000  -0.110  -0.011   0.000   5.627   0.000
 -0.000   0.000   0.000   0.000   5.624   0.000  -0.000   0.000   0.000   0.110   8.545   0.000   0.000   0.000  -0.000  -0.096
 -0.001   0.000   0.000   0.000  -0.000   0.000   5.624   0.000  -0.011   0.000   0.000   0.000   8.545   0.000   0.005   0.000
  0.001   0.000  -0.000   0.000   0.000  -0.110  -0.011   0.000   5.627   0.000  -0.000   0.096   0.005   0.000   8.544   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.003   0.000  -0.001   0.000
  0.010   0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001   0.000
 -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000
  0.001   0.000   0.000   0.000  -0.000   0.000   0.001   0.000   0.002   0.000   0.000   0.000  -0.003   0.000  -0.001   0.000
  0.013   0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001   0.000
 -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000
  0.003   0.518  -0.000  -0.000  -0.003   0.000   0.001   0.002   0.000   0.000   0.021   0.071   0.003  -0.000  -0.000  -0.012
 -0.000  -0.000   2.006   0.000   0.000   0.003  -0.000  -0.000   0.004   0.011   0.000   0.000   0.000  -0.001  -0.003  -0.000
  0.000  -0.000   0.000   2.006   0.000  -0.000   0.002  -0.003   0.000  -0.000  -0.017   0.001  -0.002  -0.000   0.000   0.005
 -0.000  -0.003   0.000   0.000   2.007  -0.000  -0.003   0.003  -0.000   0.000   0.004   0.009  -0.009  -0.000  -0.000  -0.001
 -0.000   0.000   0.003  -0.000  -0.000   0.034   0.000   0.000  -0.013  -0.032  -0.000  -0.000  -0.000   0.007   0.019   0.000
 -0.000   0.001  -0.000   0.002  -0.003   0.000   0.035   0.005  -0.000   0.000   0.047  -0.011   0.008   0.000  -0.000  -0.027
 -0.000   0.002  -0.000  -0.003   0.003   0.000   0.005   0.034  -0.000  -0.000  -0.016  -0.023   0.029   0.000   0.000   0.010
 -0.000   0.000   0.004   0.000  -0.000  -0.013  -0.000  -0.000   0.422   0.120  -0.000   0.000  -0.000  -0.242  -0.069   0.000
  0.000   0.000   0.011  -0.000   0.000  -0.032   0.000  -0.000   0.120   0.377   0.000   0.000  -0.000  -0.069  -0.218  -0.000
 -0.000   0.021   0.000  -0.017   0.004  -0.000   0.047  -0.016  -0.000   0.000   0.402  -0.097  -0.032   0.000  -0.000  -0.232
 -0.002   0.071   0.000   0.001   0.009  -0.000  -0.011  -0.023   0.000   0.000  -0.097   0.310   0.014  -0.000  -0.000   0.055
  0.001   0.003   0.000  -0.002  -0.009  -0.000   0.008   0.029  -0.000  -0.000  -0.032   0.014   0.301   0.000   0.000   0.021
 -0.000  -0.000  -0.001  -0.000  -0.000   0.007   0.000   0.000  -0.242  -0.069   0.000  -0.000   0.000   0.141   0.041  -0.000
 -0.000  -0.000  -0.003   0.000  -0.000   0.019  -0.000   0.000  -0.069  -0.218  -0.000  -0.000   0.000   0.041   0.128   0.000
 -0.000  -0.012  -0.000   0.005  -0.001   0.000  -0.027   0.010   0.000  -0.000  -0.232   0.055   0.021  -0.000   0.000   0.136
 -0.001  -0.040  -0.000   0.000  -0.003   0.000   0.006   0.013  -0.000  -0.000   0.055  -0.175  -0.008   0.000   0.000  -0.031
 -0.000  -0.002  -0.000   0.001   0.002   0.000  -0.004  -0.016   0.000   0.000   0.021  -0.008  -0.170  -0.000  -0.000  -0.014
 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   0.002  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004  -0.003   0.000   0.000   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.004   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.001   0.003  -0.002  -0.002  -0.000  -0.000  -0.001
  0.000  -0.003   0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.003   0.001   0.001  -0.000   0.000  -0.001  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002   0.001  -0.000   0.001   0.000   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.002  -0.001   0.000   0.000   0.001   0.001   0.001  -0.000
  0.000   0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.001   0.001   0.000   0.000   0.000
 -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           3
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.002  -0.002   0.000  -0.001  -0.001   0.001   0.001   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.002  -0.001  -0.001  -0.000   0.000  -0.001
  0.000  -0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.002   0.001   0.001  -0.001   0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.002   0.001   0.001   0.001  -0.000  -0.001  -0.000  -0.000
  0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.001  -0.001  -0.000   0.001  -0.000  -0.000
  0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.000  -0.002   0.001   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001   0.001   0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           4
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.001  -0.001   0.000  -0.000   0.002  -0.000   0.000   0.001  -0.003  -0.000   0.000   0.000  -0.001   0.001  -0.000
  0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.004  -0.001  -0.001   0.000  -0.000  -0.002
  0.000  -0.003  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.004   0.001   0.001  -0.000  -0.001  -0.001
  0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.004   0.004  -0.000  -0.000   0.000  -0.002  -0.001   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001   0.000   0.001  -0.001   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.001   0.001   0.000   0.000   0.002   0.001  -0.000  -0.000
  0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.002   0.001   0.001  -0.000   0.000   0.001
  0.000   0.001   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.000  -0.000   0.001   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.292   8.198
  2        2.030   5.876   0.292   8.198
  3        2.030   5.876   0.292   8.198
  4        2.030   5.876   0.292   8.198
  5        0.357   0.574   4.906   5.837
  6        0.357   0.574   4.906   5.837
  7        0.357   0.574   4.906   5.837
  8        0.356   0.574   4.906   5.837
  9        1.567   3.480   0.000   5.047
 10        1.567   3.479   0.000   5.046
 11        1.567   3.479   0.000   5.046
 12        1.567   3.480   0.000   5.047
 13        1.566   3.477   0.000   5.043
 14        1.566   3.477   0.000   5.042
 15        1.566   3.477   0.000   5.043
 16        1.566   3.477   0.000   5.043
 17        1.566   3.477   0.000   5.043
 18        1.566   3.477   0.000   5.042
 19        1.566   3.477   0.000   5.043
 20        1.566   3.477   0.000   5.043
------------------------------------------------
tot       28.344  67.534  20.792 116.669
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.003   0.001   0.497   0.501
  6        0.011   0.019   2.387   2.417
  7        0.000   0.002   0.025   0.027
  8       -0.007  -0.013  -1.538  -1.559
  9        0.000   0.010   0.000   0.011
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.010   0.000   0.011
 13       -0.000  -0.013   0.000  -0.014
 14       -0.000  -0.015   0.000  -0.016
 15        0.001   0.031   0.000   0.032
 16        0.001   0.029   0.000   0.030
 17       -0.000  -0.013   0.000  -0.014
 18       -0.000  -0.015   0.000  -0.016
 19        0.001   0.031   0.000   0.032
 20        0.001   0.029   0.000   0.030
------------------------------------------------
tot        0.011   0.105   1.374   1.491
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.005   0.744   0.753
  6        0.002   0.004   0.464   0.471
  7       -0.001   0.001  -0.137  -0.137
  8       -0.009  -0.015  -1.953  -1.977
  9       -0.000  -0.017   0.000  -0.017
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12       -0.000  -0.017   0.000  -0.017
 13       -0.001  -0.021   0.000  -0.022
 14       -0.001  -0.023   0.000  -0.024
 15        0.000   0.011   0.000   0.011
 16        0.000   0.011   0.000   0.012
 17       -0.001  -0.021   0.000  -0.022
 18       -0.001  -0.023   0.000  -0.024
 19        0.000   0.011   0.000   0.011
 20        0.000   0.011   0.000   0.012
------------------------------------------------
tot       -0.007  -0.072  -0.885  -0.963
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.011   0.019   2.367   2.397
  6        0.003   0.003   0.714   0.720
  7       -0.012  -0.021  -2.498  -2.531
  8        0.002   0.005   0.324   0.331
  9        0.000   0.012   0.000   0.013
 10        0.000  -0.001   0.000  -0.001
 11        0.000  -0.001   0.000  -0.001
 12        0.000   0.012   0.000   0.013
 13       -0.001  -0.023   0.000  -0.024
 14       -0.001  -0.020   0.000  -0.020
 15        0.001   0.031   0.000   0.032
 16        0.001   0.033   0.000   0.034
 17       -0.001  -0.023   0.000  -0.024
 18       -0.001  -0.020   0.000  -0.020
 19        0.001   0.031   0.000   0.032
 20        0.001   0.033   0.000   0.034
------------------------------------------------
tot        0.007   0.070   0.910   0.987
 
    CHARGE:  cpu time    6.73: real time    6.75
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time   25.04: real time   25.19
    STRESS:  cpu time   42.32: real time   42.67
    FORCOR:  cpu time    0.62: real time    0.62
    FORHAR:  cpu time    0.09: real time    0.09
    MIXING:  cpu time    0.08: real time    0.08

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   758.21488   758.21488   758.21488
  Ewald   -3155.01698 -3087.40145 -3113.10853    -0.00035    -0.00001     0.00006
  Hartree   675.80681   709.84266   691.98175     0.13675     0.00159     0.01614
  E(xc)    -675.33369  -675.33181  -675.13907     0.00077    -0.00006     0.00005
  Local     261.22910   161.37439   204.51671    -0.44552    -0.00449    -0.03353
  n-local  -515.93051  -515.50150  -516.34507    -0.12880    -0.00232    -0.00678
  augment   307.76235   307.57675   307.68066     0.08165     0.00186     0.00387
  Kinetic  2353.84948  2350.43289  2352.60276     0.33589     0.00413     0.01336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.58143     9.20680    10.40409    -0.01962     0.00070    -0.00684
  in kB      83.38006    72.54821    81.98268    -0.15463     0.00554    -0.05387
  external pressure =       79.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      203.33
      direct lattice vectors                 reciprocal lattice vectors
     5.263866810  0.000000000  0.000000000     0.189974412  0.000000000  0.000000000
     0.000000000  7.396661915  0.000000000     0.000000000  0.135196121  0.000000000
     0.000000000  0.000000000  5.222182585     0.000000000  0.000000000  0.191490815

  length of vectors
     5.263866810  7.396661915  5.222182585     0.189974412  0.135196121  0.191490815


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.341E+02 0.261E-01 -.140E+02   -.339E+02 0.604E-04 0.140E+02   -.204E+00 -.191E-01 -.343E-01   -.887E-06 -.332E-05 -.543E-06
   -.341E+02 -.265E-01 -.140E+02   0.339E+02 -.296E-04 0.140E+02   0.197E+00 0.194E-01 -.400E-01   -.541E-06 0.347E-05 -.101E-05
   0.341E+02 0.265E-01 0.140E+02   -.339E+02 0.331E-04 -.140E+02   -.197E+00 -.194E-01 0.400E-01   -.610E-07 -.410E-05 0.163E-06
   -.341E+02 -.262E-01 0.140E+02   0.339E+02 -.976E-05 -.140E+02   0.204E+00 0.191E-01 0.343E-01   0.131E-05 0.286E-05 0.169E-05
   0.391E-04 -.282E-03 0.617E-04   -.409E-04 0.281E-03 -.629E-04   -.975E-06 0.309E-05 -.169E-05   0.112E-05 -.428E-06 -.418E-06
   -.272E-04 -.299E-03 -.718E-04   0.265E-04 0.301E-03 0.723E-04   0.209E-05 0.362E-05 0.228E-05   -.118E-05 -.172E-05 0.456E-06
   0.364E-05 0.295E-03 0.700E-04   -.458E-05 -.295E-03 -.710E-04   0.165E-05 -.287E-05 -.218E-05   0.208E-06 0.555E-06 0.673E-06
   0.102E-04 0.309E-03 -.638E-04   -.101E-04 -.311E-03 0.645E-04   -.103E-05 -.309E-05 0.178E-05   -.140E-06 0.189E-05 -.586E-06
   -.209E+02 0.312E-01 -.172E+02   0.220E+02 0.691E-04 0.212E+02   -.106E+01 -.218E-01 -.391E+01   -.531E-06 -.161E-05 0.579E-06
   0.209E+02 -.312E-01 -.173E+02   -.220E+02 -.710E-05 0.212E+02   0.107E+01 0.237E-01 -.387E+01   0.101E-06 -.359E-05 -.177E-05
   -.209E+02 0.312E-01 0.173E+02   0.220E+02 0.186E-04 -.212E+02   -.107E+01 -.237E-01 0.387E+01   0.377E-06 0.372E-05 0.143E-05
   0.209E+02 -.312E-01 0.172E+02   -.220E+02 -.711E-04 -.212E+02   0.106E+01 0.218E-01 0.391E+01   -.775E-07 0.178E-05 -.498E-06
   -.427E+01 -.571E+00 0.103E+02   0.672E+01 0.362E+01 -.130E+02   -.238E+01 -.297E+01 0.272E+01   -.184E-05 0.187E-05 -.194E-05
   0.429E+01 0.572E+00 0.102E+02   -.672E+01 -.362E+01 -.130E+02   0.236E+01 0.297E+01 0.273E+01   -.232E-05 0.116E-05 0.170E-05
   -.424E+01 0.506E+00 -.102E+02   0.672E+01 -.362E+01 0.130E+02   -.239E+01 0.301E+01 -.276E+01   0.570E-05 -.147E-05 -.578E-05
   0.422E+01 -.506E+00 -.102E+02   -.672E+01 0.362E+01 0.130E+02   0.240E+01 -.301E+01 -.275E+01   0.619E-05 -.166E-05 0.509E-05
   0.427E+01 0.571E+00 -.103E+02   -.672E+01 -.362E+01 0.130E+02   0.238E+01 0.297E+01 -.272E+01   0.181E-05 0.123E-05 0.227E-05
   -.429E+01 -.572E+00 -.102E+02   0.672E+01 0.362E+01 0.130E+02   -.236E+01 -.297E+01 -.273E+01   0.218E-05 0.184E-05 -.182E-05
   0.424E+01 -.506E+00 0.102E+02   -.672E+01 0.362E+01 -.130E+02   0.239E+01 -.301E+01 0.276E+01   -.537E-05 -.205E-05 0.614E-05
   -.422E+01 0.505E+00 0.102E+02   0.672E+01 -.362E+01 -.130E+02   -.240E+01 0.301E+01 0.275E+01   -.652E-05 -.124E-05 -.517E-05
 -----------------------------------------------------------------------------------------------
   0.295E-05 0.769E-07 -.321E-05   0.577E-13 0.684E-13 -.195E-13   -.305E-05 0.952E-06 0.255E-05   -.469E-06 -.832E-06 0.649E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.21556      5.54750      2.56923        -0.084629      0.007016     -0.009373
      2.41637      1.84917      5.18032         0.087479     -0.007145     -0.007888
      2.84750      5.54750      0.04186        -0.087478      0.007144      0.007890
      5.04830      1.84917      2.65295         0.084628     -0.007016      0.009371
      0.00000      7.39666      0.00000        -0.000002      0.000002     -0.000003
      2.63193      7.39666      2.61109         0.000000      0.000004      0.000003
      5.26387      3.69833      0.00000         0.000001     -0.000002     -0.000002
      2.63193      3.69833      2.61109        -0.000001     -0.000003      0.000002
      2.57437      5.54750      2.96522         0.044890      0.009438      0.088433
      0.05757      1.84917      0.35413        -0.051035     -0.007525      0.063981
      5.20630      5.54750      4.86806         0.051030      0.007525     -0.063984
      2.68950      1.84917      2.25696        -0.044893     -0.009438     -0.088429
      1.51494      3.96233      1.10323         0.075539      0.075837     -0.075577
      1.11699      3.43433      3.71432        -0.071158     -0.074538     -0.079166
      4.14687      7.13266      1.50786         0.094453     -0.100038      0.094533
      3.74893      0.26400      4.11895        -0.100303      0.101195      0.090707
      3.74893      3.43433      4.11895        -0.075536     -0.075841      0.075575
      4.14687      3.96233      1.50786         0.071161      0.074536      0.079169
      1.11699      0.26400      3.71432        -0.094452      0.100042     -0.094531
      1.51494      7.13266      1.10323         0.100305     -0.101193     -0.090709
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -148.43136655 eV

  energy  without entropy=     -148.43136655  energy(sigma->0) =     -148.43136655
 


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


    POTLOK:  cpu time    1.42: real time    1.42


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


     LOOP+:  cpu time 7210.04: real time 7255.84
    4ORBIT:  cpu time    0.00: real time    0.00

 Spin-Orbit-Coupling matrix elements

 Ion:    1  E_soc:     -0.0056896
 l=   1
     0.0000000    -0.0009429    -0.0009490
    -0.0009429     0.0000000    -0.0009497
    -0.0009490    -0.0009497     0.0000000
 l=   2
     0.0000000    -0.0000001     0.0000000    -0.0000003    -0.0000007
    -0.0000001     0.0000000    -0.0000004    -0.0000004    -0.0000001
     0.0000000    -0.0000004     0.0000000    -0.0000010     0.0000000
    -0.0000003    -0.0000004    -0.0000010     0.0000000    -0.0000002
    -0.0000007    -0.0000001     0.0000000    -0.0000002     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:    2  E_soc:     -0.0056937
 l=   1
     0.0000000    -0.0009443    -0.0009494
    -0.0009443     0.0000000    -0.0009498
    -0.0009494    -0.0009498     0.0000000
 l=   2
     0.0000000    -0.0000001     0.0000000    -0.0000004    -0.0000009
    -0.0000001     0.0000000    -0.0000006    -0.0000001    -0.0000001
     0.0000000    -0.0000006     0.0000000    -0.0000010     0.0000000
    -0.0000004    -0.0000001    -0.0000010     0.0000000    -0.0000002
    -0.0000009    -0.0000001     0.0000000    -0.0000002     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:    3  E_soc:     -0.0056937
 l=   1
     0.0000000    -0.0009443    -0.0009494
    -0.0009443     0.0000000    -0.0009498
    -0.0009494    -0.0009498     0.0000000
 l=   2
     0.0000000    -0.0000001     0.0000000    -0.0000004    -0.0000009
    -0.0000001     0.0000000    -0.0000006    -0.0000001    -0.0000001
     0.0000000    -0.0000006     0.0000000    -0.0000010     0.0000000
    -0.0000004    -0.0000001    -0.0000010     0.0000000    -0.0000002
    -0.0000009    -0.0000001     0.0000000    -0.0000002     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:    4  E_soc:     -0.0056896
 l=   1
     0.0000000    -0.0009429    -0.0009490
    -0.0009429     0.0000000    -0.0009497
    -0.0009490    -0.0009497     0.0000000
 l=   2
     0.0000000    -0.0000001     0.0000000    -0.0000003    -0.0000007
    -0.0000001     0.0000000    -0.0000004    -0.0000004    -0.0000001
     0.0000000    -0.0000004     0.0000000    -0.0000010     0.0000000
    -0.0000003    -0.0000004    -0.0000010     0.0000000    -0.0000002
    -0.0000007    -0.0000001     0.0000000    -0.0000002     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:    5  E_soc:     -0.0067904
 l=   1
     0.0000000    -0.0002518    -0.0002462
    -0.0002518     0.0000000    -0.0002526
    -0.0002462    -0.0002526     0.0000000
 l=   2
     0.0000000    -0.0002928     0.0000000    -0.0001890    -0.0006347
    -0.0002928     0.0000000    -0.0009086    -0.0002259    -0.0001300
     0.0000000    -0.0009086     0.0000000    -0.0002167     0.0000000
    -0.0001890    -0.0002259    -0.0002167     0.0000000    -0.0000469
    -0.0006347    -0.0001300     0.0000000    -0.0000469     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:    6  E_soc:     -0.0068638
 l=   1
     0.0000000    -0.0002514    -0.0002477
    -0.0002514     0.0000000    -0.0002524
    -0.0002477    -0.0002524     0.0000000
 l=   2
     0.0000000    -0.0003449     0.0000000    -0.0002358    -0.0009458
    -0.0003449     0.0000000    -0.0004751    -0.0001504    -0.0002968
     0.0000000    -0.0004751     0.0000000    -0.0001906     0.0000000
    -0.0002358    -0.0001504    -0.0001906     0.0000000    -0.0000409
    -0.0009458    -0.0002968     0.0000000    -0.0000409     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:    7  E_soc:     -0.0067611
 l=   1
     0.0000000    -0.0002437    -0.0002478
    -0.0002437     0.0000000    -0.0002506
    -0.0002478    -0.0002506     0.0000000
 l=   2
     0.0000000    -0.0003553     0.0000000    -0.0000217    -0.0007015
    -0.0003553     0.0000000    -0.0008335    -0.0001996    -0.0001082
     0.0000000    -0.0008335     0.0000000    -0.0003249     0.0000000
    -0.0000217    -0.0001996    -0.0003249     0.0000000    -0.0000939
    -0.0007015    -0.0001082     0.0000000    -0.0000939     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:    8  E_soc:     -0.0067099
 l=   1
     0.0000000    -0.0002427    -0.0002463
    -0.0002427     0.0000000    -0.0002498
    -0.0002463    -0.0002498     0.0000000
 l=   2
     0.0000000    -0.0001994     0.0000000    -0.0000304    -0.0009093
    -0.0001994     0.0000000    -0.0006838    -0.0001891    -0.0001723
     0.0000000    -0.0006838     0.0000000    -0.0003397     0.0000000
    -0.0000304    -0.0001891    -0.0003397     0.0000000    -0.0000922
    -0.0009093    -0.0001723     0.0000000    -0.0000922     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:    9  E_soc:     -0.0002449
 l=   1
     0.0000000    -0.0000411    -0.0000353
    -0.0000411     0.0000000    -0.0000460
    -0.0000353    -0.0000460     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   10  E_soc:     -0.0002700
 l=   1
     0.0000000    -0.0000528    -0.0000305
    -0.0000528     0.0000000    -0.0000517
    -0.0000305    -0.0000517     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   11  E_soc:     -0.0002700
 l=   1
     0.0000000    -0.0000528    -0.0000305
    -0.0000528     0.0000000    -0.0000517
    -0.0000305    -0.0000517     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   12  E_soc:     -0.0002449
 l=   1
     0.0000000    -0.0000411    -0.0000353
    -0.0000411     0.0000000    -0.0000460
    -0.0000353    -0.0000460     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   13  E_soc:     -0.0001937
 l=   1
     0.0000000    -0.0000252    -0.0000337
    -0.0000252     0.0000000    -0.0000380
    -0.0000337    -0.0000380     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   14  E_soc:     -0.0002136
 l=   1
     0.0000000    -0.0000271    -0.0000412
    -0.0000271     0.0000000    -0.0000385
    -0.0000412    -0.0000385     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   15  E_soc:     -0.0002545
 l=   1
     0.0000000    -0.0000363    -0.0000495
    -0.0000363     0.0000000    -0.0000414
    -0.0000495    -0.0000414     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   16  E_soc:     -0.0001993
 l=   1
     0.0000000    -0.0000322    -0.0000258
    -0.0000322     0.0000000    -0.0000416
    -0.0000258    -0.0000416     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   17  E_soc:     -0.0001937
 l=   1
     0.0000000    -0.0000252    -0.0000337
    -0.0000252     0.0000000    -0.0000380
    -0.0000337    -0.0000380     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   18  E_soc:     -0.0002136
 l=   1
     0.0000000    -0.0000271    -0.0000412
    -0.0000271     0.0000000    -0.0000385
    -0.0000412    -0.0000385     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   19  E_soc:     -0.0002545
 l=   1
     0.0000000    -0.0000363    -0.0000495
    -0.0000363     0.0000000    -0.0000414
    -0.0000495    -0.0000414     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000

 Ion:   20  E_soc:     -0.0001993
 l=   1
     0.0000000    -0.0000322    -0.0000258
    -0.0000322     0.0000000    -0.0000416
    -0.0000258    -0.0000416     0.0000000
 l=   2
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 l=   3
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000     0.0000000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.030   5.876   0.292   8.198
  2        2.030   5.876   0.292   8.198
  3        2.030   5.876   0.292   8.198
  4        2.030   5.876   0.292   8.198
  5        0.357   0.574   4.906   5.837
  6        0.357   0.574   4.906   5.837
  7        0.357   0.574   4.906   5.837
  8        0.356   0.574   4.906   5.837
  9        1.567   3.480   0.000   5.047
 10        1.567   3.479   0.000   5.046
 11        1.567   3.479   0.000   5.046
 12        1.567   3.480   0.000   5.047
 13        1.566   3.477   0.000   5.043
 14        1.566   3.477   0.000   5.042
 15        1.566   3.477   0.000   5.043
 16        1.566   3.477   0.000   5.043
 17        1.566   3.477   0.000   5.043
 18        1.566   3.477   0.000   5.042
 19        1.566   3.477   0.000   5.043
 20        1.566   3.477   0.000   5.043
------------------------------------------------
tot       28.344  67.534  20.792 116.669
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.002
  2        0.000   0.000   0.001   0.002
  3        0.000   0.000   0.001   0.002
  4        0.000   0.000   0.001   0.002
  5        0.003   0.001   0.497   0.501
  6        0.011   0.019   2.387   2.417
  7        0.000   0.002   0.025   0.027
  8       -0.007  -0.013  -1.538  -1.559
  9        0.000   0.010   0.000   0.011
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12        0.000   0.010   0.000   0.011
 13       -0.000  -0.013   0.000  -0.014
 14       -0.000  -0.015   0.000  -0.016
 15        0.001   0.031   0.000   0.032
 16        0.001   0.029   0.000   0.030
 17       -0.000  -0.013   0.000  -0.014
 18       -0.000  -0.015   0.000  -0.016
 19        0.001   0.031   0.000   0.032
 20        0.001   0.029   0.000   0.030
------------------------------------------------
tot        0.011   0.105   1.374   1.491
 


 magnetization (y)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.001  -0.001
  2       -0.000  -0.000  -0.001  -0.001
  3       -0.000  -0.000  -0.001  -0.001
  4       -0.000  -0.000  -0.001  -0.001
  5        0.003   0.005   0.744   0.753
  6        0.002   0.004   0.464   0.471
  7       -0.001   0.001  -0.137  -0.137
  8       -0.009  -0.015  -1.953  -1.977
  9       -0.000  -0.017   0.000  -0.017
 10        0.000   0.006   0.000   0.006
 11        0.000   0.006   0.000   0.006
 12       -0.000  -0.017   0.000  -0.017
 13       -0.001  -0.021   0.000  -0.022
 14       -0.001  -0.023   0.000  -0.024
 15        0.000   0.011   0.000   0.011
 16        0.000   0.011   0.000   0.012
 17       -0.001  -0.021   0.000  -0.022
 18       -0.001  -0.023   0.000  -0.024
 19        0.000   0.011   0.000   0.011
 20        0.000   0.011   0.000   0.012
------------------------------------------------
tot       -0.007  -0.072  -0.885  -0.963
 


 magnetization (z)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.001   0.001
  2        0.000   0.000   0.001   0.001
  3        0.000   0.000   0.001   0.001
  4        0.000   0.000   0.001   0.001
  5        0.011   0.019   2.367   2.397
  6        0.003   0.003   0.714   0.720
  7       -0.012  -0.021  -2.498  -2.531
  8        0.002   0.005   0.324   0.331
  9        0.000   0.012   0.000   0.013
 10        0.000  -0.001   0.000  -0.001
 11        0.000  -0.001   0.000  -0.001
 12        0.000   0.012   0.000   0.013
 13       -0.001  -0.023   0.000  -0.024
 14       -0.001  -0.020   0.000  -0.020
 15        0.001   0.031   0.000   0.032
 16        0.001   0.033   0.000   0.034
 17       -0.001  -0.023   0.000  -0.024
 18       -0.001  -0.020   0.000  -0.020
 19        0.001   0.031   0.000   0.032
 20        0.001   0.033   0.000   0.034
------------------------------------------------
tot        0.007   0.070   0.910   0.987
 
 BZINTS: Fermi energy:  4.111870;140.000000 electrons
         Band energy:-859.023316;  BLOECHL correction:  0.000000
 BZINTS: Fermi energy:  4.111870;140.000000 electrons
         Band energy:-859.023316;  BLOECHL correction:  0.000000
 BZINTS: Fermi energy:  4.111870;140.000000 electrons
         Band energy:-859.023316;  BLOECHL correction:  0.000000
 BZINTS: Fermi energy:  4.111870;140.000000 electrons
         Band energy:-859.023316;  BLOECHL correction:  0.000000

 total amount of memory used by VASP on root node   406240. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      36859. kBytes
   fftplans  :      51722. kBytes
   grid      :      49766. kBytes
   one-center:        622. kBytes
   wavefun   :     237271. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7238.169
                            User time (sec):     7220.002
                          System time (sec):       18.167
                         Elapsed time (sec):     7285.048
  
                   Maximum memory used (kb):      939172.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1791977
                          Major page faults:            4
                 Voluntary context switches:        15596
