 vasp.5.3.5 31Mar14 (build Oct 06 2014 10:04:39) complex                        
  
 executed on erc2-20140120-mkl_sc date 2017.04.20  21:16:19
 running on   16 total cores
 distrk:  each k-point on    8 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:   PAW_PBE C 08Apr2002                    
 POTCAR:   PAW_PBE H 15Jun2001                    

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have switched on vdW-DFT.                                          |
|      This routine was written and supplied by Jiri Klimes.                  |
|      We recommed that you carefully read and cite the following             |
|      publication                                                            |
|      J. Klimes, D.R. Bowler, A. Michelides                                  |
|        J. Phys.: Cond Matt. 22 022201 (2010)                                |
|      J. Klimes, D.R. Bowler, A. Michelides                                  |
|        Phys. Rev. B. 83, 195131 (2011)                                      |
|      and references therein.                                                |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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 C 08Apr2002                    
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =     .863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.266    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
   QCUT   =   -5.516; QGAM   =   11.032    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0   .000     23  1.200                                                     
     1   .000     23  1.500                                                     
     1  2.500     23  1.500                                                     
     2   .000      7  1.500                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:   PAW_PBE H 15Jun2001                    
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,     .9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =    1.008; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =     .700; RWIGS  =     .370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =     .701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    2.174    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   QCUT   =   -5.749; QGAM   =   11.498    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.100                                                     
     0   .500     23  1.100                                                     
     1  -.300     23  1.100                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  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.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0234 (will be added to EATOM!!)
 PAW_PBE C 08Apr2002                    :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0854 (will be added to EATOM!!)
 PAW_PBE H 15Jun2001                    :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0203 (will be added to EATOM!!)
 
 
 POSCAR:  CH4 + Ni(111) - Asymptotic             
  positions in cartesian coordinates
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        9
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.1, (03/28/14)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR:  CH4 + Ni(111) - Asymptotic             
  positions in cartesian coordinates
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-  10 2.50  16 2.50  18 2.50   7 2.51   4 2.51   5 2.51   2 2.51   3 2.51
                             9 2.51
   2  0.000  0.333  0.000-  17 2.50  11 2.50  16 2.50   5 2.51   3 2.51   6 2.51   7 2.51   1 2.51
                             8 2.51
   3  0.000  0.667  0.000-  12 2.50  17 2.50  18 2.50   6 2.51   2 2.51   4 2.51   1 2.51   8 2.51
                             9 2.51
   4  0.333  0.000  0.000-  10 2.50  13 2.50  12 2.50   1 2.51   3 2.51   6 2.51   5 2.51   8 2.51
                             7 2.51
   5  0.333  0.333  0.000-  11 2.50  14 2.50  10 2.50   2 2.51   8 2.51   6 2.51   1 2.51   9 2.51
                             4 2.51
   6  0.333  0.667  0.000-  12 2.50  15 2.50  11 2.50   3 2.51   9 2.51   5 2.51   2 2.51   4 2.51
                             7 2.51
   7  0.667  0.000  0.000-  16 2.50  15 2.50  13 2.50   9 2.51   1 2.51   2 2.51   8 2.51   6 2.51
                             4 2.51
   8  0.667  0.333  0.000-  14 2.50  13 2.50  17 2.50   5 2.51   9 2.51   4 2.51   3 2.51   7 2.51
                             2 2.51
   9  0.667  0.667  0.000-  18 2.50  15 2.50  14 2.50   7 2.51   6 2.51   8 2.51   5 2.51   1 2.51
                             3 2.51
  10  0.222  0.111  0.894-   4 2.50   1 2.50   5 2.50  13 2.51  16 2.51  11 2.51  14 2.51  12 2.51
                            18 2.51  19 2.52  25 2.52  27 2.52
  11  0.222  0.444  0.894-   5 2.50   2 2.50   6 2.50  14 2.51  17 2.51  10 2.51  15 2.51  16 2.51
                            12 2.51  20 2.52  26 2.52  25 2.52
  12  0.222  0.778  0.894-   6 2.50   3 2.50   4 2.50  15 2.51  13 2.51  10 2.51  11 2.51  17 2.51
                            18 2.51  21 2.52  27 2.52  26 2.52
  13  0.556  0.111  0.894-   4 2.50   8 2.50   7 2.50  10 2.51  14 2.51  12 2.51  15 2.51  17 2.51
                            16 2.51  19 2.52  21 2.52  22 2.52
  14  0.556  0.444  0.894-   8 2.50   5 2.50   9 2.50  11 2.51  13 2.51  10 2.51  15 2.51  18 2.51
                            17 2.51  23 2.52  20 2.52  19 2.52
  15  0.556  0.778  0.894-   6 2.50   9 2.50   7 2.50  12 2.51  18 2.51  11 2.51  14 2.51  13 2.51
                            16 2.51  21 2.52  24 2.52  20 2.52
  16  0.889  0.111  0.894-   7 2.50   1 2.50   2 2.50  18 2.51  10 2.51  17 2.51  11 2.51  15 2.51
                            13 2.51  22 2.52  25 2.52  24 2.52
  17  0.889  0.444  0.894-   2 2.50   3 2.50   8 2.50  11 2.51  16 2.51  12 2.51  13 2.51  18 2.51
                            14 2.51  26 2.52  22 2.52  23 2.52
  18  0.889  0.778  0.894-   9 2.50   1 2.50   3 2.50  16 2.51  15 2.51  14 2.51  17 2.51  10 2.51
                            12 2.51  24 2.52  23 2.52  27 2.52
  19  0.444  0.222  0.786-  35 2.50  32 2.50  31 2.50  25 2.51  27 2.51  21 2.51  20 2.51  23 2.51
                            22 2.51  10 2.52  13 2.52  14 2.52
  20  0.444  0.556  0.786-  33 2.50  36 2.50  32 2.50  26 2.51  23 2.51  21 2.51  25 2.51  24 2.51
                            19 2.51  11 2.52  14 2.52  15 2.52
  21  0.444  0.889  0.786-  31 2.50  33 2.50  34 2.50  27 2.51  24 2.51  20 2.51  26 2.51  19 2.51
                            22 2.51  12 2.52  15 2.52  13 2.52
  22  0.778  0.222  0.786-  29 2.50  34 2.50  35 2.50  24 2.51  25 2.51  26 2.51  23 2.51  21 2.51
                            19 2.51  16 2.52  17 2.52  13 2.52
  23  0.778  0.556  0.786-  36 2.50  35 2.50  30 2.50  20 2.51  24 2.51  19 2.51  27 2.51  22 2.51
                            26 2.51  14 2.52  18 2.52  17 2.52
  24  0.778  0.889  0.786-  34 2.50  36 2.50  28 2.50  22 2.51  21 2.51  23 2.51  20 2.51  25 2.51
                            27 2.51  18 2.52  15 2.52  16 2.52
  25  0.111  0.222  0.786-  32 2.50  29 2.50  28 2.50  19 2.51  22 2.51  20 2.51  27 2.51  26 2.51
                            24 2.51  10 2.52  16 2.52  11 2.52
  26  0.111  0.556  0.786-  33 2.50  30 2.50  29 2.50  20 2.51  27 2.51  21 2.51  25 2.51  22 2.51
                            23 2.51  17 2.52  11 2.52  12 2.52
  27  0.111  0.889  0.786-  31 2.50  28 2.50  30 2.50  21 2.51  26 2.51  19 2.51  25 2.51  23 2.51
                            24 2.51  12 2.52  10 2.52  18 2.52
  28  0.000  0.000  0.680-  27 2.50  25 2.50  24 2.50  31 2.51  34 2.51  32 2.51  30 2.51  29 2.51
                            36 2.51
  29  0.000  0.333  0.680-  22 2.50  25 2.50  26 2.50  32 2.51  30 2.51  33 2.51  34 2.51  28 2.51
                            35 2.51
  30  0.000  0.667  0.680-  26 2.50  27 2.50  23 2.50  33 2.51  29 2.51  31 2.51  28 2.51  35 2.51
                            36 2.51
  31  0.333  0.000  0.680-  27 2.50  21 2.50  19 2.50  28 2.51  30 2.51  32 2.51  33 2.51  35 2.51
                            34 2.51
  32  0.333  0.333  0.680-  25 2.50  19 2.50  20 2.50  29 2.51  35 2.51  33 2.51  28 2.51  36 2.51
                            31 2.51
  33  0.333  0.667  0.680-  26 2.50  20 2.50  21 2.50  30 2.51  36 2.51  32 2.51  29 2.51  31 2.51
                            34 2.51
  34  0.667  0.000  0.680-  24 2.50  22 2.50  21 2.50  36 2.51  28 2.51  29 2.51  35 2.51  33 2.51
                            31 2.51
  35  0.667  0.333  0.680-  19 2.50  23 2.50  22 2.50  32 2.51  36 2.51  31 2.51  30 2.51  34 2.51
                            29 2.51
  36  0.667  0.667  0.680-  23 2.50  20 2.50  24 2.50  34 2.51  33 2.51  35 2.51  32 2.51  28 2.51
                            30 2.51
  37  0.333  0.333  0.340-  39 1.09  38 1.09  40 1.09  41 1.09
  38  0.491  0.412  0.359-  37 1.09
  39  0.254  0.412  0.359-  37 1.09
  40  0.254  0.175  0.359-  37 1.09
  41  0.333  0.333  0.283-  37 1.09
 

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

 
 
 KPOINTS: K-points                                

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.250000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.250000  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.033142  0.019135  0.000000      2.000000
  0.066285  0.038270  0.000000      1.000000
  0.000000  0.038270  0.000000      2.000000
  0.033142  0.057404  0.000000      2.000000
  0.066285  0.076539  0.000000      2.000000
 -0.033142  0.019135  0.000000      2.000000
  0.000000  0.076539  0.000000      1.000000
  0.033142  0.095674  0.000000      2.000000
  0.066285  0.114809  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=    242
   number of dos      NEDOS =    301   number of ions     NIONS =     41
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 276480
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9710
   dimension x,y,z NGX =    48 NGY =   48 NGZ =  120
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=  240
   support grid    NGXF=    96 NGYF=   96 NGZF=  240
   ions per type =              36   1   4
 NGX,Y,Z   is equivalent  to a cutoff of  10.58, 10.58, 10.43 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.16, 21.16, 20.87 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    46 NGY =   46 NGZ =  117
 SYSTEM =  Ni(111) + CH4, PAW 3x3 s.u.c. 4L - Step 
 POSCAR =   CH4 + Ni(111) - Asymptotic             

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

 Electronic Relaxation 1
   ENCUT  =  350.0 eV  25.72 Ry    5.07 a.u.  11.51 11.51 29.17*2*pi/ulx,y,z
   ENINI  =  350.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   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=  -0.130E-26a.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 =  58.69 12.01  1.01
  Ionic Valenz
   ZVAL   =  10.00  4.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     368.0000    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 =    -1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.98       155.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.196683  2.261402 19.484214  1.432049
  Thomas-Fermi vector in A             =   2.332617
 
 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 =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

 Exchange correlation treatment:
   GGA     =    RP    GGA type
   LEXCH   =     9    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

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   Zab_VDW    =-.8491    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000

 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
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           58
 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-smearing in eV        SIGMA  =   0.10


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


  energy-cutoff  :      350.00
  volume of cell :      942.18
      direct lattice vectors                 reciprocal lattice vectors
     7.543189327  0.000000000  0.000000000     0.132569919  0.076539279  0.000000000
    -3.771594664  6.532593583  0.000000000     0.000000000  0.153078557  0.000000000
     0.000000000  0.000000000 19.120300000     0.000000000  0.000000000  0.052300435

  length of vectors
     7.543189327  7.543189327 19.120300000     0.153078557  0.153078557  0.052300435


 
 k-points in units of 2pi/SCALE and weight: K-points                                
   0.00000000  0.00000000  0.00000000       0.062
   0.03314248  0.01913482  0.00000000       0.125
   0.06628496  0.03826964  0.00000000       0.062
   0.00000000  0.03826964  0.00000000       0.125
   0.03314248  0.05740446  0.00000000       0.125
   0.06628496  0.07653928  0.00000000       0.125
  -0.03314248  0.01913482  0.00000000       0.125
   0.00000000  0.07653928  0.00000000       0.062
   0.03314248  0.09567410  0.00000000       0.125
   0.06628496  0.11480892  0.00000000       0.062
 
 k-points in reciprocal lattice and weights: K-points                                
   0.00000000  0.00000000  0.00000000       0.062
   0.25000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.062
   0.00000000  0.25000000  0.00000000       0.125
   0.25000000  0.25000000  0.00000000       0.125
   0.50000000  0.25000000  0.00000000       0.125
  -0.25000000  0.25000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.062
   0.25000000  0.50000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.33333333  0.00000000
   0.00000000  0.66666667  0.00000000
   0.33333333  0.00000000  0.00000000
   0.33333333  0.33333333  0.00000000
   0.33333333  0.66666667  0.00000000
   0.66666667  0.00000000  0.00000000
   0.66666667  0.33333333  0.00000000
   0.66666667  0.66666667  0.00000000
   0.22222222  0.11111111  0.89366276
   0.22222222  0.44444444  0.89366276
   0.22222222  0.77777778  0.89366276
   0.55555556  0.11111111  0.89366276
   0.55555556  0.44444444  0.89366276
   0.55555556  0.77777778  0.89366276
   0.88888889  0.11111111  0.89366276
   0.88888889  0.44444444  0.89366276
   0.88888889  0.77777778  0.89366276
   0.44444444  0.22222222  0.78624289
   0.44444444  0.55555556  0.78624289
   0.44444444  0.88888889  0.78624289
   0.77777778  0.22222222  0.78624289
   0.77777778  0.55555556  0.78624289
   0.77777778  0.88888889  0.78624289
   0.11111111  0.22222222  0.78624289
   0.11111111  0.55555556  0.78624289
   0.11111111  0.88888889  0.78624289
   0.00000000  0.00000000  0.67990565
   0.00000000  0.33333333  0.67990565
   0.00000000  0.66666667  0.67990565
   0.33333333  0.00000000  0.67990565
   0.33333333  0.33333333  0.67990565
   0.33333333  0.66666667  0.67990565
   0.66666667  0.00000000  0.67990565
   0.66666667  0.33333333  0.67990565
   0.66666667  0.66666667  0.67990565
   0.33333333  0.33333333  0.33995283
   0.49122272  0.41228011  0.35902575
   0.25439072  0.41227595  0.35902575
   0.25438656  0.17544395  0.35902575
   0.33333333  0.33333333  0.28273406
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
  -1.25719822  2.17753119  0.00000000
  -2.51439644  4.35506239  0.00000000
   2.51439644  0.00000000  0.00000000
   1.25719822  2.17753119  0.00000000
  -0.00000000  4.35506239  0.00000000
   5.02879288  0.00000000  0.00000000
   3.77159466  2.17753119  0.00000000
   2.51439644  4.35506239  0.00000000
   1.25719822  0.72584373 17.08710000
   0.00000000  2.90337493 17.08710000
  -1.25719822  5.08090612 17.08710000
   3.77159466  0.72584373 17.08710000
   2.51439644  2.90337493 17.08710000
   1.25719822  5.08090612 17.08710000
   6.28599111  0.72584373 17.08710000
   5.02879288  2.90337493 17.08710000
   3.77159466  5.08090612 17.08710000
   2.51439644  1.45168746 15.03320000
   1.25719822  3.62921866 15.03320000
  -0.00000000  5.80674985 15.03320000
   5.02879288  1.45168746 15.03320000
   3.77159466  3.62921866 15.03320000
   2.51439644  5.80674985 15.03320000
   0.00000000  1.45168746 15.03320000
  -1.25719822  3.62921866 15.03320000
  -2.51439644  5.80674985 15.03320000
   0.00000000  0.00000000 13.00000000
  -1.25719822  2.17753119 13.00000000
  -2.51439644  4.35506239 13.00000000
   2.51439644  0.00000000 13.00000000
   1.25719822  2.17753119 13.00000000
  -0.00000000  4.35506239 13.00000000
   5.02879288  0.00000000 13.00000000
   3.77159466  2.17753119 13.00000000
   2.51439644  4.35506239 13.00000000
   1.25719822  2.17753119  6.50000000
   2.15043252  2.69325839  6.86468000
   0.36397962  2.69323119  6.86468000
   1.25718252  1.14610400  6.86468000
   1.25719822  2.17753119  5.40596000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14099
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   14038
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   13956
 k-point  4 :   0.0000 0.2500 0.0000  plane waves:   14038
 k-point  5 :   0.2500 0.2500 0.0000  plane waves:   13976
 k-point  6 :   0.5000 0.2500 0.0000  plane waves:   13976
 k-point  7 :  -0.2500 0.2500 0.0000  plane waves:   14038
 k-point  8 :   0.0000 0.5000 0.0000  plane waves:   13956
 k-point  9 :   0.2500 0.5000 0.0000  plane waves:   13976
 k-point 10 :   0.5000 0.5000 0.0000  plane waves:   13956

 maximum and minimum number of plane-waves per node :      3545     3469

 maximum number of plane-waves:     14099
 maximum index in each direction: 
   IXMAX=   11   IYMAX=   11   IZMAX=   29
   IXMIN=  -12   IYMIN=  -12   IZMIN=  -29

 NGX is ok and might be reduce to  48
 NGY is ok and might be reduce to  48
 NGZ is ok and might be reduce to 118

 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   233529. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      17644. kBytes
   fftplans  :      11384. kBytes
   grid      :      30044. kBytes
   one-center:        342. kBytes
   wavefun   :     144115. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 23   NGZ = 59
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  31211 points

 initial charge density was supplied:
 number of electron     368.0000059 magnetization      41.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1166 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.181
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5

 FEWALD executed in parallel
    FEWALD:  cpu time    0.04: real time    0.04


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time   15.89: real time   15.88
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   30.86: real time   30.87
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   46.79: real time   46.82

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) : 0.2459299E+04  (-0.1301804E+05)
 number of electron     368.0000059 magnetization      41.0000000
 augmentation part      368.0000059 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128364.09246889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1091.84810778
  PAW double counting   =     39842.94180711   -42281.96993436
  entropy T*S    EENTRO =        -0.55862760
  eigenvalues    EBANDS =      2169.82191646
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =      2459.29902446 eV

  energy without entropy =     2459.85765206  energy(sigma->0) =     2459.57833826


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




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


     EDDAV:  cpu time   27.98: real time   27.96
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   27.98: real time   28.08

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) :-0.2319973E+04  (-0.2196024E+04)
 number of electron     368.0000059 magnetization      41.0000000
 augmentation part      368.0000059 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128364.09246889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1091.84810778
  PAW double counting   =     39842.94180711   -42281.96993436
  entropy T*S    EENTRO =        -1.25132804
  eigenvalues    EBANDS =      -149.45879308
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       139.32561448 eV

  energy without entropy =      140.57694252  energy(sigma->0) =      139.95127850


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




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


     EDDAV:  cpu time   30.51: real time   30.49
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   30.51: real time   30.57

 eigenvalue-minimisations  : 10014
 total energy-change (2. order) :-0.2165580E+03  (-0.1876722E+03)
 number of electron     368.0000059 magnetization      41.0000000
 augmentation part      368.0000059 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128364.09246889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1091.84810778
  PAW double counting   =     39842.94180711   -42281.96993436
  entropy T*S    EENTRO =        -2.31060702
  eigenvalues    EBANDS =      -364.95753129
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -77.23240271 eV

  energy without entropy =      -74.92179569  energy(sigma->0) =      -76.07709920


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




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


     EDDAV:  cpu time   29.46: real time   29.44
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   29.46: real time   29.49

 eigenvalue-minimisations  : 10454
 total energy-change (2. order) :-0.9728929E+01  (-0.9612986E+01)
 number of electron     368.0000059 magnetization      41.0000000
 augmentation part      368.0000059 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128364.09246889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1091.84810778
  PAW double counting   =     39842.94180711   -42281.96993436
  entropy T*S    EENTRO =        -2.32430121
  eigenvalues    EBANDS =      -374.67276626
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -86.96133187 eV

  energy without entropy =      -84.63703066  energy(sigma->0) =      -85.79918126


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




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


     EDDAV:  cpu time   37.46: real time   37.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   38.74: real time   38.76

 eigenvalue-minimisations  : 14032
 total energy-change (2. order) :-0.2536922E+00  (-0.2535665E+00)
 number of electron     368.0000055 magnetization      38.5286532
 augmentation part      222.9663497 magnetization      34.8444556

 Broyden mixing:
  rms(total) = 0.15832E+01    rms(broyden)= 0.15820E+01
  rms(prec ) = 0.15834E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128364.09246889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1091.84810778
  PAW double counting   =     39842.94180711   -42281.96993436
  entropy T*S    EENTRO =        -2.32443866
  eigenvalues    EBANDS =      -374.92632099
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -87.21502405 eV

  energy without entropy =      -84.89058539  energy(sigma->0) =      -86.05280472


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




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


    POTLOK:  cpu time   15.42: real time   15.44
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   21.07: real time   21.05
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.30: real time    1.36
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.81: real time   41.94

 eigenvalue-minimisations  :  9895
 total energy-change (2. order) :-0.3193236E+01  (-0.3093311E+00)
 number of electron     368.0000051 magnetization      36.9071966
 augmentation part      223.9198994 magnetization      33.2545914

 Broyden mixing:
  rms(total) = 0.81788E+00    rms(broyden)= 0.81740E+00
  rms(prec ) = 0.84590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128332.99741057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.35968072
  PAW double counting   =     39874.29165074   -42310.96555000
  entropy T*S    EENTRO =        -2.30968902
  eigenvalues    EBANDS =      -409.09516540
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -90.40825956 eV

  energy without entropy =      -88.09857054  energy(sigma->0) =      -89.25341505


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




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


    POTLOK:  cpu time   15.50: real time   15.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.44
  RMM-DIIS:  cpu time   21.67: real time   21.65
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.42: real time   42.41

 eigenvalue-minimisations  : 10308
 total energy-change (2. order) :-0.3580250E+01  (-0.9381474E-01)
 number of electron     368.0000063 magnetization      36.7304607
 augmentation part      223.2455838 magnetization      33.0188145

 Broyden mixing:
  rms(total) = 0.30548E+01    rms(broyden)= 0.30545E+01
  rms(prec ) = 0.41109E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3982
  0.7269  0.0695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128355.81020610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.38500732
  PAW double counting   =     39908.05662579   -42350.04651950
  entropy T*S    EENTRO =        -1.92695967
  eigenvalues    EBANDS =      -384.95468153
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -93.98850973 eV

  energy without entropy =      -92.06155007  energy(sigma->0) =      -93.02502990


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




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


    POTLOK:  cpu time   15.49: real time   15.61
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.45: real time    3.44
  RMM-DIIS:  cpu time   21.41: real time   21.39
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.15: real time   42.31

 eigenvalue-minimisations  : 10189
 total energy-change (2. order) : 0.2547956E+01  (-0.5484687E-01)
 number of electron     368.0000061 magnetization      36.0199522
 augmentation part      223.3030231 magnetization      32.4519257

 Broyden mixing:
  rms(total) = 0.95073E+00    rms(broyden)= 0.94983E+00
  rms(prec ) = 0.11471E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4002
  0.7531  0.3979  0.0496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128354.76277129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.37760771
  PAW double counting   =     39908.58828622   -42350.71583970
  entropy T*S    EENTRO =        -2.24892299
  eigenvalues    EBANDS =      -382.98713727
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.44055335 eV

  energy without entropy =      -89.19163036  energy(sigma->0) =      -90.31609186


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




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


    POTLOK:  cpu time   15.56: real time   15.55
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.46: real time    3.46
  RMM-DIIS:  cpu time   21.23: real time   21.21
    ORTHCH:  cpu time    0.50: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.05: real time   42.07

 eigenvalue-minimisations  : 10075
 total energy-change (2. order) :-0.6694147E+00  (-0.7063701E-01)
 number of electron     368.0000031 magnetization      34.0128649
 augmentation part      223.4293106 magnetization      30.5231539

 Broyden mixing:
  rms(total) = 0.16143E+01    rms(broyden)= 0.16142E+01
  rms(prec ) = 0.18409E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4850
  1.1064  0.6930  0.0503  0.0904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128338.43352582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.22613480
  PAW double counting   =     39903.34242859   -42345.32476410
  entropy T*S    EENTRO =        -2.36083409
  eigenvalues    EBANDS =      -399.86763140
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.10996806 eV

  energy without entropy =      -89.74913397  energy(sigma->0) =      -90.92955102


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




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


    POTLOK:  cpu time   15.45: real time   15.44
    SETDIJ:  cpu time    0.06: real time    0.06
    EDDIAG:  cpu time    3.45: real time    3.44
  RMM-DIIS:  cpu time   21.03: real time   21.02
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.77: real time   41.79

 eigenvalue-minimisations  :  9997
 total energy-change (2. order) : 0.3707847E+00  (-0.4043130E-01)
 number of electron     368.0000057 magnetization      33.3272498
 augmentation part      223.5891393 magnetization      30.0657085

 Broyden mixing:
  rms(total) = 0.57186E+00    rms(broyden)= 0.57168E+00
  rms(prec ) = 0.61895E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4444
  1.1579  0.6971  0.2313  0.0504  0.0851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128343.73625934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.68558220
  PAW double counting   =     39892.95348215   -42334.86882335
  entropy T*S    EENTRO =        -2.29944161
  eigenvalues    EBANDS =      -393.78194735
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.73918333 eV

  energy without entropy =      -89.43974172  energy(sigma->0) =      -90.58946253


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




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


    POTLOK:  cpu time   15.51: real time   15.52
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.46: real time    3.46
  RMM-DIIS:  cpu time   21.03: real time   21.01
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.80: real time   41.83

 eigenvalue-minimisations  :  9946
 total energy-change (2. order) :-0.1739676E+00  (-0.2574653E-01)
 number of electron     368.0000051 magnetization      30.1952077
 augmentation part      223.5511784 magnetization      27.0332187

 Broyden mixing:
  rms(total) = 0.69833E+00    rms(broyden)= 0.69826E+00
  rms(prec ) = 0.75870E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5514
  1.5306  0.8615  0.6708  0.0504  0.0862  0.1087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128342.27756516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.67903187
  PAW double counting   =     39890.30719630   -42332.68946022
  entropy T*S    EENTRO =        -2.32140268
  eigenvalues    EBANDS =      -394.91917505
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.91315097 eV

  energy without entropy =      -89.59174830  energy(sigma->0) =      -90.75244964


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




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


    POTLOK:  cpu time   15.40: real time   15.39
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.46: real time    3.46
  RMM-DIIS:  cpu time   21.01: real time   21.00
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.68: real time   41.69

 eigenvalue-minimisations  :  9914
 total energy-change (2. order) :-0.4704326E+00  (-0.2687817E-01)
 number of electron     368.0000055 magnetization      29.1022558
 augmentation part      223.2780130 magnetization      26.3891391

 Broyden mixing:
  rms(total) = 0.73787E+00    rms(broyden)= 0.73779E+00
  rms(prec ) = 0.80667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  1.7229  0.9143  0.6774  0.0504  0.1497  0.0852  0.1063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128351.65380723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.67556542
  PAW double counting   =     39879.17202595   -42323.86852803
  entropy T*S    EENTRO =        -2.28514440
  eigenvalues    EBANDS =      -383.73191928
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.38358360 eV

  energy without entropy =      -90.09843920  energy(sigma->0) =      -91.24101140


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




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


    POTLOK:  cpu time   15.42: real time   15.41
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.52: real time    3.52
  RMM-DIIS:  cpu time   20.97: real time   20.95
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.70: real time   41.70

 eigenvalue-minimisations  :  9930
 total energy-change (2. order) :-0.1924314E-01  (-0.2408504E-01)
 number of electron     368.0000049 magnetization      26.2843184
 augmentation part      223.2755184 magnetization      23.7657578

 Broyden mixing:
  rms(total) = 0.42873E+00    rms(broyden)= 0.42862E+00
  rms(prec ) = 0.46830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  2.5943  1.1184  0.7622  0.6619  0.0504  0.1179  0.0852  0.0968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128349.65608881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.62633827
  PAW double counting   =     39873.42157595   -42318.35340643
  entropy T*S    EENTRO =        -2.31055081
  eigenvalues    EBANDS =      -385.43891886
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.40282674 eV

  energy without entropy =      -90.09227593  energy(sigma->0) =      -91.24755133


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




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


    POTLOK:  cpu time   15.42: real time   15.41
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.56: real time    3.55
  RMM-DIIS:  cpu time   20.94: real time   20.93
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.72: real time   41.73

 eigenvalue-minimisations  :  9840
 total energy-change (2. order) :-0.4442765E+00  (-0.2920888E-01)
 number of electron     368.0000051 magnetization      25.0532261
 augmentation part      223.5666189 magnetization      23.0694468

 Broyden mixing:
  rms(total) = 0.73125E+00    rms(broyden)= 0.73119E+00
  rms(prec ) = 0.79962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7345
  3.4419  1.2156  0.8059  0.6666  0.0504  0.1328  0.1161  0.0857  0.0951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.45731129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.14616650
  PAW double counting   =     39853.67192526   -42296.67530427
  entropy T*S    EENTRO =        -2.29854781
  eigenvalues    EBANDS =      -395.54225564
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.84710328 eV

  energy without entropy =      -90.54855548  energy(sigma->0) =      -91.69782938


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.46: real time    3.45
  RMM-DIIS:  cpu time   20.88: real time   20.86
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.50: real time   41.60

 eigenvalue-minimisations  :  9871
 total energy-change (2. order) : 0.6727850E-01  (-0.1945627E-01)
 number of electron     368.0000050 magnetization      24.0773963
 augmentation part      223.6490223 magnetization      22.3419655

 Broyden mixing:
  rms(total) = 0.26238E+00    rms(broyden)= 0.26228E+00
  rms(prec ) = 0.29794E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8333
  4.5647  1.2660  0.8412  0.6478  0.5533  0.0504  0.1221  0.0852  0.1071  0.0957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128339.19491832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.03317739
  PAW double counting   =     39847.82661322   -42290.35983087
  entropy T*S    EENTRO =        -2.30771411
  eigenvalues    EBANDS =      -398.08537606
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.77982478 eV

  energy without entropy =      -90.47211067  energy(sigma->0) =      -91.62596773


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




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


    POTLOK:  cpu time   15.42: real time   15.40
    SETDIJ:  cpu time    0.13: real time    0.13
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   20.90: real time   20.88
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.68: real time   41.69

 eigenvalue-minimisations  :  9864
 total energy-change (2. order) :-0.9974545E-01  (-0.9122721E-02)
 number of electron     368.0000051 magnetization      23.4481491
 augmentation part      223.4940349 magnetization      21.8894439

 Broyden mixing:
  rms(total) = 0.45900E+00    rms(broyden)= 0.45896E+00
  rms(prec ) = 0.50871E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8923
  5.6388  1.3173  0.9040  0.6926  0.6926  0.0504  0.1257  0.0855  0.1120  0.0942
  0.1027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128343.95909681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.15833798
  PAW double counting   =     39852.34487059   -42295.80563381
  entropy T*S    EENTRO =        -2.29778357
  eigenvalues    EBANDS =      -392.62848857
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.87957023 eV

  energy without entropy =      -90.58178666  energy(sigma->0) =      -91.73067844


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




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


    POTLOK:  cpu time   15.52: real time   15.55
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   20.78: real time   20.76
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.51: real time   41.55

 eigenvalue-minimisations  :  9854
 total energy-change (2. order) : 0.4573199E-01  (-0.5754987E-02)
 number of electron     368.0000053 magnetization      23.1980981
 augmentation part      223.3899761 magnetization      21.7622168

 Broyden mixing:
  rms(total) = 0.98948E-01    rms(broyden)= 0.98850E-01
  rms(prec ) = 0.11149E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8930
  6.0270  1.3801  0.9243  0.7416  0.6718  0.4046  0.0504  0.1255  0.1123  0.0853
  0.0972  0.0958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128347.28292700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.25870365
  PAW double counting   =     39856.13545381   -42300.21313471
  entropy T*S    EENTRO =        -2.29384683
  eigenvalues    EBANDS =      -388.74631112
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83383824 eV

  energy without entropy =      -90.53999141  energy(sigma->0) =      -91.68691482


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




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


    POTLOK:  cpu time   15.30: real time   15.29
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.39: real time    3.39
  RMM-DIIS:  cpu time   20.87: real time   20.86
    ORTHCH:  cpu time    0.51: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.37: real time   41.53

 eigenvalue-minimisations  :  9893
 total energy-change (2. order) :-0.2165821E-01  (-0.2498577E-02)
 number of electron     368.0000054 magnetization      22.9513645
 augmentation part      223.4316810 magnetization      21.5884234

 Broyden mixing:
  rms(total) = 0.21882E+00    rms(broyden)= 0.21880E+00
  rms(prec ) = 0.24156E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9081
  6.4817  1.5470  0.9831  0.8206  0.6474  0.6474  0.0504  0.1263  0.0853  0.1152
  0.1089  0.0971  0.0943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128345.68642747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.22236065
  PAW double counting   =     39857.06020404   -42300.72227249
  entropy T*S    EENTRO =        -2.29117053
  eigenvalues    EBANDS =      -390.74641461
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.85549645 eV

  energy without entropy =      -90.56432591  energy(sigma->0) =      -91.70991118


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   20.77: real time   20.76
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.37: real time   41.58

 eigenvalue-minimisations  :  9837
 total energy-change (2. order) : 0.1730827E-01  (-0.1827630E-02)
 number of electron     368.0000055 magnetization      22.8998556
 augmentation part      223.4916433 magnetization      21.6054902

 Broyden mixing:
  rms(total) = 0.70514E-01    rms(broyden)= 0.70468E-01
  rms(prec ) = 0.79196E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8796
  6.6057  1.5946  0.9710  0.8389  0.6820  0.6820  0.2698  0.0504  0.1265  0.1135
  0.0853  0.1034  0.0967  0.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128343.90824136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.17584875
  PAW double counting   =     39858.22909990   -42301.37350360
  entropy T*S    EENTRO =        -2.28669027
  eigenvalues    EBANDS =      -392.98292557
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83818818 eV

  energy without entropy =      -90.55149791  energy(sigma->0) =      -91.69484304


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




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


    POTLOK:  cpu time   16.47: real time   16.55
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.48
  RMM-DIIS:  cpu time   21.19: real time   21.18
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.88: real time   43.06

 eigenvalue-minimisations  : 10095
 total energy-change (2. order) :-0.2273218E-03  (-0.4731713E-03)
 number of electron     368.0000054 magnetization      22.7866278
 augmentation part      223.4900640 magnetization      21.5052544

 Broyden mixing:
  rms(total) = 0.84447E-01    rms(broyden)= 0.84436E-01
  rms(prec ) = 0.92480E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9225
  6.9774  1.9049  1.0795  1.0795  0.8293  0.6404  0.5474  0.0504  0.1273  0.1165
  0.1113  0.0853  0.0998  0.0945  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128343.59331132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.18149899
  PAW double counting   =     39859.37861278   -42302.49728525
  entropy T*S    EENTRO =        -2.28868976
  eigenvalues    EBANDS =      -393.32746491
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83841550 eV

  energy without entropy =      -90.54972574  energy(sigma->0) =      -91.69407062


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




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


    POTLOK:  cpu time   15.49: real time   15.70
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.52: real time    3.52
  RMM-DIIS:  cpu time   20.99: real time   20.98
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.79: real time   42.04

 eigenvalue-minimisations  :  9905
 total energy-change (2. order) : 0.1647408E-02  (-0.3368173E-03)
 number of electron     368.0000054 magnetization      22.7758132
 augmentation part      223.4633760 magnetization      21.5230991

 Broyden mixing:
  rms(total) = 0.40322E-01    rms(broyden)= 0.40308E-01
  rms(prec ) = 0.46696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8875
  7.0377  1.9867  1.0810  1.0810  0.8338  0.6372  0.5563  0.2070  0.0504  0.1270
  0.1179  0.1122  0.0853  0.0971  0.0971  0.0930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128343.90394040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20961902
  PAW double counting   =     39862.84356772   -42306.02145919
  entropy T*S    EENTRO =        -2.28830317
  eigenvalues    EBANDS =      -392.98447604
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676809 eV

  energy without entropy =      -90.54846492  energy(sigma->0) =      -91.69261651


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




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


    POTLOK:  cpu time   15.56: real time   15.69
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.46: real time    3.46
  RMM-DIIS:  cpu time   21.56: real time   21.55
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   42.38: real time   42.54

 eigenvalue-minimisations  : 10170
 total energy-change (2. order) : 0.2175097E-03  (-0.1057278E-03)
 number of electron     368.0000054 magnetization      22.7617020
 augmentation part      223.4614963 magnetization      21.5135879

 Broyden mixing:
  rms(total) = 0.33736E-01    rms(broyden)= 0.33731E-01
  rms(prec ) = 0.38482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8943
  7.1320  2.1749  1.1341  0.9476  0.9476  0.7874  0.6409  0.5450  0.0504  0.1276
  0.1222  0.0853  0.1129  0.1091  0.0984  0.0949  0.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128343.79520307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.21260970
  PAW double counting   =     39863.41411532   -42306.58380252
  entropy T*S    EENTRO =        -2.28907696
  eigenvalues    EBANDS =      -393.10341702
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83655058 eV

  energy without entropy =      -90.54747362  energy(sigma->0) =      -91.69201210


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




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


    POTLOK:  cpu time   15.42: real time   15.41
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   20.99: real time   21.02
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.30: real time    1.30
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.70: real time   41.75

 eigenvalue-minimisations  :  9941
 total energy-change (2. order) : 0.5790954E-03  (-0.9731666E-04)
 number of electron     368.0000054 magnetization      22.7594609
 augmentation part      223.4619742 magnetization      21.5223578

 Broyden mixing:
  rms(total) = 0.35735E-01    rms(broyden)= 0.35730E-01
  rms(prec ) = 0.39525E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8609
  7.1479  2.2134  1.1522  0.9908  0.9908  0.7999  0.6404  0.5474  0.0504  0.1315
  0.1279  0.0853  0.1178  0.1112  0.0931  0.0963  0.0963  0.1043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128343.45976141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.21450315
  PAW double counting   =     39865.00907453   -42308.11453887
  entropy T*S    EENTRO =        -2.28915116
  eigenvalues    EBANDS =      -393.50432170
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83597149 eV

  energy without entropy =      -90.54682033  energy(sigma->0) =      -91.69139591


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




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


    POTLOK:  cpu time   15.46: real time   15.44
    SETDIJ:  cpu time    0.06: real time    0.27
    EDDIAG:  cpu time    3.46: real time    3.45
  RMM-DIIS:  cpu time   21.38: real time   21.37
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.34: real time    1.34
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   42.22: real time   42.43

 eigenvalue-minimisations  : 10132
 total energy-change (2. order) : 0.5295597E-03  (-0.3645665E-04)
 number of electron     368.0000054 magnetization      22.7567427
 augmentation part      223.4623722 magnetization      21.5219380

 Broyden mixing:
  rms(total) = 0.73183E-02    rms(broyden)= 0.73086E-02
  rms(prec ) = 0.80405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8787
  7.1716  2.3533  1.3273  1.0301  1.0301  0.8822  0.7259  0.6303  0.5453  0.0504
  0.1285  0.1255  0.1146  0.1113  0.0853  0.0989  0.0969  0.0927  0.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128343.31457857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.21454126
  PAW double counting   =     39865.39292071   -42308.48390312
  entropy T*S    EENTRO =        -2.28960028
  eigenvalues    EBANDS =      -393.66304590
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83544193 eV

  energy without entropy =      -90.54584165  energy(sigma->0) =      -91.69064179


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




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


    POTLOK:  cpu time   15.38: real time   15.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.45: real time    3.44
  RMM-DIIS:  cpu time   21.00: real time   21.04
    ORTHCH:  cpu time    0.76: real time    0.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.94: real time    1.94
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   42.60: real time   42.74

 eigenvalue-minimisations  :  9968
 total energy-change (2. order) :-0.2910998E-03  (-0.2079713E-04)
 number of electron     368.0000054 magnetization      22.7569203
 augmentation part      223.4616815 magnetization      21.5252072

 Broyden mixing:
  rms(total) = 0.16605E-01    rms(broyden)= 0.16603E-01
  rms(prec ) = 0.18394E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8491
  7.1761  2.3921  1.3980  1.0297  1.0297  0.9170  0.7520  0.6334  0.5460  0.0504
  0.1282  0.1258  0.0853  0.1143  0.1131  0.1103  0.0982  0.0965  0.0933  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128343.04735700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.21221852
  PAW double counting   =     39866.15822081   -42309.23920229
  entropy T*S    EENTRO =        -2.28934452
  eigenvalues    EBANDS =      -393.93849251
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83573303 eV

  energy without entropy =      -90.54638851  energy(sigma->0) =      -91.69106077


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.57: real time    3.57
  RMM-DIIS:  cpu time   22.34: real time   22.33
    ORTHCH:  cpu time    0.51: real time    0.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.30: real time    1.30
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   43.16: real time   43.23

 eigenvalue-minimisations  : 10162
 total energy-change (2. order) : 0.2292294E-04  (-0.7747553E-05)
 number of electron     368.0000054 magnetization      22.7614106
 augmentation part      223.4619253 magnetization      21.5304454

 Broyden mixing:
  rms(total) = 0.46748E-02    rms(broyden)= 0.46715E-02
  rms(prec ) = 0.53717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8455
  7.1837  2.4592  1.4291  1.0267  1.0267  0.9693  0.8076  0.6343  0.5893  0.5277
  0.0504  0.1288  0.1258  0.1149  0.1115  0.0853  0.1029  0.0991  0.0926  0.0950
  0.0946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128342.90438424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.21152437
  PAW double counting   =     39866.36179932   -42309.43919186
  entropy T*S    EENTRO =        -2.28972941
  eigenvalues    EBANDS =      -394.08395225
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83571011 eV

  energy without entropy =      -90.54598069  energy(sigma->0) =      -91.69084540


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




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


    POTLOK:  cpu time   15.39: real time   15.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    4.56: real time    4.56
  RMM-DIIS:  cpu time   23.35: real time   23.33
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   45.10: real time   45.11

 eigenvalue-minimisations  :  9953
 total energy-change (2. order) :-0.8298914E-04  (-0.8483750E-05)
 number of electron     368.0000054 magnetization      22.7671505
 augmentation part      223.4626841 magnetization      21.5373231

 Broyden mixing:
  rms(total) = 0.10571E-01    rms(broyden)= 0.10570E-01
  rms(prec ) = 0.11589E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8415
  7.1905  2.5562  1.5290  1.1962  1.0406  1.0406  0.8734  0.6969  0.6324  0.5421
  0.0504  0.1288  0.1261  0.1187  0.1148  0.1115  0.0853  0.0991  0.0991  0.0950
  0.0923  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128342.65353528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.21025520
  PAW double counting   =     39866.61892112   -42309.69177720
  entropy T*S    EENTRO =        -2.28965905
  eigenvalues    EBANDS =      -394.33822185
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83579309 eV

  energy without entropy =      -90.54613405  energy(sigma->0) =      -91.69096357


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




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


    POTLOK:  cpu time   15.38: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   20.81: real time   20.80
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.42: real time   41.43

 eigenvalue-minimisations  :  9894
 total energy-change (2. order) :-0.1092080E-03  (-0.1002049E-04)
 number of electron     368.0000054 magnetization      22.7710250
 augmentation part      223.4636524 magnetization      21.5424331

 Broyden mixing:
  rms(total) = 0.33473E-02    rms(broyden)= 0.33451E-02
  rms(prec ) = 0.39005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8583
  7.1897  2.7204  1.9348  1.2435  1.0357  1.0357  0.9113  0.7405  0.6252  0.5712
  0.5231  0.0504  0.1289  0.1260  0.1159  0.1128  0.1114  0.0853  0.0988  0.0988
  0.0948  0.0926  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128342.32399380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20868120
  PAW double counting   =     39866.90358626   -42309.97188719
  entropy T*S    EENTRO =        -2.28972838
  eigenvalues    EBANDS =      -394.67078436
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83590230 eV

  energy without entropy =      -90.54617392  energy(sigma->0) =      -91.69103811


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   21.00: real time   20.98
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.61: real time   41.61

 eigenvalue-minimisations  :  9968
 total energy-change (2. order) :-0.1791108E-03  (-0.5935104E-05)
 number of electron     368.0000054 magnetization      22.7744179
 augmentation part      223.4635075 magnetization      21.5462523

 Broyden mixing:
  rms(total) = 0.67207E-02    rms(broyden)= 0.67203E-02
  rms(prec ) = 0.74934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8653
  7.1880  3.1050  2.2336  1.2546  1.0489  1.0489  0.9514  0.7920  0.6389  0.6389
  0.5382  0.0504  0.0853  0.1290  0.1264  0.1217  0.1138  0.1138  0.1100  0.0986
  0.0986  0.0950  0.0925  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128342.08264997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20742922
  PAW double counting   =     39867.02219413   -42310.09372495
  entropy T*S    EENTRO =        -2.28971366
  eigenvalues    EBANDS =      -394.90784015
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83608141 eV

  energy without entropy =      -90.54636776  energy(sigma->0) =      -91.69122458


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




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


    POTLOK:  cpu time   15.41: real time   15.40
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.53: real time    3.52
  RMM-DIIS:  cpu time   20.99: real time   20.97
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.73: real time   41.73

 eigenvalue-minimisations  :  9970
 total energy-change (2. order) :-0.1718170E-03  (-0.4561323E-05)
 number of electron     368.0000054 magnetization      22.7753993
 augmentation part      223.4632669 magnetization      21.5475421

 Broyden mixing:
  rms(total) = 0.27894E-02    rms(broyden)= 0.27887E-02
  rms(prec ) = 0.31746E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8479
  7.1891  3.2249  2.2588  1.2699  1.0440  1.0440  0.9594  0.7992  0.6417  0.6417
  0.5372  0.2664  0.0504  0.1288  0.1260  0.0853  0.1196  0.1151  0.1107  0.1085
  0.0986  0.0986  0.0948  0.0926  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.85018237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20645459
  PAW double counting   =     39867.10253386   -42310.17820067
  entropy T*S    EENTRO =        -2.28983591
  eigenvalues    EBANDS =      -395.13524669
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83625323 eV

  energy without entropy =      -90.54641732  energy(sigma->0) =      -91.69133527


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.42: real time    3.41
  RMM-DIIS:  cpu time   21.37: real time   21.35
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.97: real time   41.99

 eigenvalue-minimisations  : 10194
 total energy-change (2. order) :-0.7354419E-04  (-0.9346913E-06)
 number of electron     368.0000054 magnetization      22.7793713
 augmentation part      223.4631243 magnetization      21.5516922

 Broyden mixing:
  rms(total) = 0.34040E-02    rms(broyden)= 0.34037E-02
  rms(prec ) = 0.37809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8949
  7.1964  4.0617  2.3996  1.4977  1.0524  1.0524  1.0804  0.9096  0.7732  0.6427
  0.6302  0.5412  0.0504  0.1288  0.1271  0.1251  0.1149  0.1127  0.1108  0.0853
  0.0989  0.0989  0.0925  0.0956  0.0938  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.78790289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20624759
  PAW double counting   =     39867.09753883   -42310.17473135
  entropy T*S    EENTRO =        -2.28975975
  eigenvalues    EBANDS =      -395.19594316
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83632677 eV

  energy without entropy =      -90.54656702  energy(sigma->0) =      -91.69144690


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.75: real time    3.75
  RMM-DIIS:  cpu time   20.77: real time   20.76
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.72: real time   41.72

 eigenvalue-minimisations  :  9826
 total energy-change (2. order) :-0.2774486E-03  (-0.5441758E-05)
 number of electron     368.0000054 magnetization      22.7798351
 augmentation part      223.4628642 magnetization      21.5527273

 Broyden mixing:
  rms(total) = 0.14933E-02    rms(broyden)= 0.14925E-02
  rms(prec ) = 0.17283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8833
  7.1984  4.2603  2.4200  1.5439  1.1183  1.0532  1.0532  0.9042  0.7798  0.6479
  0.6327  0.5413  0.2674  0.0504  0.1288  0.1274  0.1253  0.1153  0.1121  0.1109
  0.0853  0.0988  0.0988  0.0951  0.0923  0.0936  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.49882812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20556384
  PAW double counting   =     39867.03968328   -42310.12226256
  entropy T*S    EENTRO =        -2.28978077
  eigenvalues    EBANDS =      -395.47920385
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83660422 eV

  energy without entropy =      -90.54682345  energy(sigma->0) =      -91.69171384


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




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


    POTLOK:  cpu time   15.55: real time   15.75
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    4.39: real time    4.39
  RMM-DIIS:  cpu time   24.05: real time   24.11
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   45.82: real time   46.11

 eigenvalue-minimisations  : 10246
 total energy-change (2. order) :-0.4347814E-04  (-0.5510322E-06)
 number of electron     368.0000054 magnetization      22.7810056
 augmentation part      223.4628756 magnetization      21.5540019

 Broyden mixing:
  rms(total) = 0.19205E-02    rms(broyden)= 0.19203E-02
  rms(prec ) = 0.21636E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9274
  7.2110  5.1425  2.5063  1.8211  1.2937  1.0548  1.0548  0.9060  0.9060  0.7497
  0.6338  0.6105  0.5404  0.0504  0.1288  0.1274  0.1255  0.0853  0.1151  0.1119
  0.1119  0.1079  0.0987  0.0987  0.0951  0.0924  0.0934  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.44064316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20526394
  PAW double counting   =     39867.02477256   -42310.10784594
  entropy T*S    EENTRO =        -2.28977718
  eigenvalues    EBANDS =      -395.53664188
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83664770 eV

  energy without entropy =      -90.54687052  energy(sigma->0) =      -91.69175911


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   20.97: real time   20.95
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.65: real time   41.67

 eigenvalue-minimisations  :  9898
 total energy-change (2. order) :-0.9650341E-04  (-0.1827181E-05)
 number of electron     368.0000054 magnetization      22.7812235
 augmentation part      223.4630371 magnetization      21.5545125

 Broyden mixing:
  rms(total) = 0.11951E-02    rms(broyden)= 0.11948E-02
  rms(prec ) = 0.13224E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9132
  7.2160  5.3463  2.5295  1.8839  1.3065  1.0553  1.0553  0.9187  0.9187  0.7524
  0.6334  0.6137  0.5403  0.0504  0.1785  0.1287  0.1280  0.1254  0.0853  0.1155
  0.1128  0.1107  0.1061  0.0988  0.0988  0.0949  0.0923  0.0935  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.25331439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20415402
  PAW double counting   =     39866.97666334   -42310.06040361
  entropy T*S    EENTRO =        -2.28974830
  eigenvalues    EBANDS =      -395.72231923
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83674420 eV

  energy without entropy =      -90.54699591  energy(sigma->0) =      -91.69187006


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




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


    POTLOK:  cpu time   15.41: real time   15.40
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.46: real time    3.45
  RMM-DIIS:  cpu time   21.72: real time   21.70
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   42.39: real time   42.40

 eigenvalue-minimisations  : 10348
 total energy-change (2. order) :-0.6619950E-05  (-0.1496379E-06)
 number of electron     368.0000054 magnetization      22.7818566
 augmentation part      223.4630618 magnetization      21.5552010

 Broyden mixing:
  rms(total) = 0.83436E-03    rms(broyden)= 0.83415E-03
  rms(prec ) = 0.93325E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9460
  7.2523  6.0256  2.6542  2.1306  1.2931  1.0397  1.0397  0.9972  0.9972  0.7695
  0.7540  0.6302  0.6131  0.5406  0.0504  0.1288  0.1277  0.1256  0.0853  0.1158
  0.1150  0.1119  0.1108  0.0998  0.0986  0.0986  0.0949  0.0923  0.0934  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.22205574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20404350
  PAW double counting   =     39866.96933524   -42310.05306968
  entropy T*S    EENTRO =        -2.28974855
  eigenvalues    EBANDS =      -395.75347956
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83675082 eV

  energy without entropy =      -90.54700227  energy(sigma->0) =      -91.69187655


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.42: real time    3.41
  RMM-DIIS:  cpu time   21.00: real time   20.98
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   41.60: real time   41.61

 eigenvalue-minimisations  : 10013
 total energy-change (2. order) :-0.8076713E-05  (-0.2271326E-06)
 number of electron     368.0000054 magnetization      22.7819399
 augmentation part      223.4629944 magnetization      21.5554522

 Broyden mixing:
  rms(total) = 0.60882E-03    rms(broyden)= 0.60862E-03
  rms(prec ) = 0.68672E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9292
  7.2616  6.1348  2.6841  2.1711  1.2897  1.0384  1.0384  1.0167  1.0167  0.7867
  0.7587  0.6313  0.6114  0.5405  0.0504  0.1827  0.1289  0.1276  0.1256  0.0853
  0.1152  0.1152  0.1122  0.1107  0.0924  0.0934  0.0934  0.0949  0.0985  0.0985
  0.0991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.14290875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20411747
  PAW double counting   =     39866.95252610   -42310.03646529
  entropy T*S    EENTRO =        -2.28974693
  eigenvalues    EBANDS =      -395.83250546
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83675890 eV

  energy without entropy =      -90.54701197  energy(sigma->0) =      -91.69188543


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




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


    POTLOK:  cpu time   15.74: real time   15.72
    SETDIJ:  cpu time    0.07: real time    0.07
    EDDIAG:  cpu time    3.44: real time    3.44
  RMM-DIIS:  cpu time   22.01: real time   21.99
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   43.02: real time   43.05

 eigenvalue-minimisations  : 10441
 total energy-change (2. order) :-0.5576803E-06  (-0.2362667E-07)
 number of electron     368.0000054 magnetization      22.7821199
 augmentation part      223.4629889 magnetization      21.5556616

 Broyden mixing:
  rms(total) = 0.31050E-03    rms(broyden)= 0.31041E-03
  rms(prec ) = 0.38224E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9500
  7.2952  6.4362  2.8410  2.3174  1.2859  1.1673  1.0458  1.0458  0.9586  0.9586
  0.7913  0.6980  0.6277  0.6277  0.5411  0.0504  0.1288  0.1279  0.1256  0.0853
  0.1228  0.1151  0.1134  0.1118  0.1106  0.0923  0.0934  0.0934  0.0949  0.0984
  0.0984  0.0992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.13006860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20413312
  PAW double counting   =     39866.95189223   -42310.03574481
  entropy T*S    EENTRO =        -2.28974634
  eigenvalues    EBANDS =      -395.84544902
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83675946 eV

  energy without entropy =      -90.54701312  energy(sigma->0) =      -91.69188629


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




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


    POTLOK:  cpu time   15.45: real time   15.44
    SETDIJ:  cpu time    0.55: real time    0.55
    EDDIAG:  cpu time    3.40: real time    3.39
  RMM-DIIS:  cpu time   20.19: real time   20.17
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   41.35: real time   41.36

 eigenvalue-minimisations  :  9556
 total energy-change (2. order) :-0.1325650E-05  (-0.3153345E-07)
 number of electron     368.0000054 magnetization      22.7821601
 augmentation part      223.4629968 magnetization      21.5557623

 Broyden mixing:
  rms(total) = 0.35340E-03    rms(broyden)= 0.35335E-03
  rms(prec ) = 0.40022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9297
  7.3000  6.4737  2.8682  2.3363  1.2787  1.2318  1.0468  1.0468  0.9580  0.9580
  0.7954  0.7112  0.6273  0.6273  0.5410  0.0504  0.1291  0.1291  0.1268  0.1252
  0.0853  0.1174  0.1154  0.1135  0.1107  0.1089  0.0924  0.0934  0.0934  0.0949
  0.0988  0.0988  0.0979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.09372609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20419852
  PAW double counting   =     39866.95747264   -42310.04082727
  entropy T*S    EENTRO =        -2.28974927
  eigenvalues    EBANDS =      -395.88235328
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676078 eV

  energy without entropy =      -90.54701151  energy(sigma->0) =      -91.69188615


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




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


    POTLOK:  cpu time   15.39: real time   15.37
    SETDIJ:  cpu time    0.06: real time    0.06
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   17.03: real time   17.01
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   37.71: real time   37.72

 eigenvalue-minimisations  :  7939
 total energy-change (2. order) :-0.1923545E-06  (-0.4427112E-08)
 number of electron     368.0000054 magnetization      22.7822605
 augmentation part      223.4630015 magnetization      21.5558748

 Broyden mixing:
  rms(total) = 0.10607E-03    rms(broyden)= 0.10600E-03
  rms(prec ) = 0.14382E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9244
  7.2987  6.5052  2.8755  2.3557  1.3242  1.2302  1.0369  1.0369  0.9388  0.9145
  0.9145  0.7609  0.6446  0.6324  0.5396  0.5603  0.0504  0.1288  0.1279  0.1257
  0.1248  0.0853  0.1151  0.1141  0.1116  0.1107  0.0923  0.0934  0.0934  0.0948
  0.0989  0.0986  0.0986  0.0973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.08555613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20420989
  PAW double counting   =     39866.95991461   -42310.04315097
  entropy T*S    EENTRO =        -2.28974844
  eigenvalues    EBANDS =      -395.89065390
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676098 eV

  energy without entropy =      -90.54701254  energy(sigma->0) =      -91.69188676


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




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


    POTLOK:  cpu time   15.69: real time   15.77
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.40
  RMM-DIIS:  cpu time   16.66: real time   16.65
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.26
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   37.58: real time   37.67

 eigenvalue-minimisations  :  7773
 total energy-change (2. order) :-0.4053945E-06  (-0.8812024E-08)
 number of electron     368.0000054 magnetization      22.7823208
 augmentation part      223.4630235 magnetization      21.5559516

 Broyden mixing:
  rms(total) = 0.25090E-03    rms(broyden)= 0.25088E-03
  rms(prec ) = 0.28622E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9111
  7.2975  6.5204  2.8784  2.3715  1.3842  1.2319  1.0306  1.0306  0.9931  0.9931
  0.9670  0.7734  0.6687  0.5407  0.6309  0.6011  0.0504  0.1288  0.1279  0.1263
  0.1253  0.0853  0.1159  0.1159  0.1123  0.1123  0.1104  0.0995  0.0984  0.0984
  0.0924  0.0934  0.0934  0.0946  0.0946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.06211275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20424494
  PAW double counting   =     39866.97113895   -42310.05412656
  entropy T*S    EENTRO =        -2.28974852
  eigenvalues    EBANDS =      -395.91438140
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676138 eV

  energy without entropy =      -90.54701286  energy(sigma->0) =      -91.69188712


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




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


    POTLOK:  cpu time   15.47: real time   15.46
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.39: real time    3.38
  RMM-DIIS:  cpu time   15.43: real time   15.42
    ORTHCH:  cpu time    0.59: real time    0.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   36.21: real time   36.22

 eigenvalue-minimisations  :  6973
 total energy-change (2. order) :-0.3004025E-06  (-0.5196786E-08)
 number of electron     368.0000054 magnetization      22.7823213
 augmentation part      223.4630362 magnetization      21.5559622

 Broyden mixing:
  rms(total) = 0.73837E-04    rms(broyden)= 0.73800E-04
  rms(prec ) = 0.11193E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9155
  7.2942  6.5288  2.9004  2.3861  1.5260  1.2544  1.0361  1.0361  1.0429  1.0429
  0.9317  0.8473  0.7395  0.5406  0.6521  0.6144  0.6144  0.0504  0.1288  0.1281
  0.1261  0.1254  0.0853  0.1150  0.1150  0.1125  0.1108  0.1105  0.0990  0.0985
  0.0985  0.0949  0.0923  0.0934  0.0934  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128341.04461221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20426467
  PAW double counting   =     39866.97903568   -42310.06187228
  entropy T*S    EENTRO =        -2.28974686
  eigenvalues    EBANDS =      -395.93205465
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676168 eV

  energy without entropy =      -90.54701482  energy(sigma->0) =      -91.69188825


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   15.03: real time   15.02
    ORTHCH:  cpu time    0.51: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   35.71: real time   35.73

 eigenvalue-minimisations  :  6949
 total energy-change (2. order) :-0.7623094E-06  (-0.1527338E-07)
 number of electron     368.0000054 magnetization      22.7823122
 augmentation part      223.4630352 magnetization      21.5559511

 Broyden mixing:
  rms(total) = 0.17192E-03    rms(broyden)= 0.17191E-03
  rms(prec ) = 0.19420E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9003
  7.2936  6.5311  2.9119  2.3938  1.6006  1.2606  1.0360  1.0360  1.0671  1.0671
  0.9150  0.9150  0.7556  0.5406  0.6590  0.6160  0.6160  0.0504  0.0853  0.1289
  0.1275  0.1273  0.1256  0.1230  0.1158  0.1146  0.1119  0.1111  0.1100  0.0991
  0.0985  0.0985  0.0949  0.0924  0.0934  0.0934  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128340.99486340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20427922
  PAW double counting   =     39866.99283365   -42310.07568866
  entropy T*S    EENTRO =        -2.28974708
  eigenvalues    EBANDS =      -395.98180014
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676244 eV

  energy without entropy =      -90.54701537  energy(sigma->0) =      -91.69188891


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




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


    POTLOK:  cpu time   15.48: real time   15.68
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.39: real time    3.39
  RMM-DIIS:  cpu time   13.67: real time   13.66
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   34.36: real time   34.60

 eigenvalue-minimisations  :  6250
 total energy-change (2. order) :-0.2257366E-06  (-0.3519329E-08)
 number of electron     368.0000054 magnetization      22.7822847
 augmentation part      223.4630334 magnetization      21.5559223

 Broyden mixing:
  rms(total) = 0.72475E-04    rms(broyden)= 0.72444E-04
  rms(prec ) = 0.88628E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8984
  7.2933  6.5337  2.9394  2.4032  1.7334  1.2921  1.0306  1.0306  1.0676  1.0676
  0.9624  0.9624  0.7666  0.6755  0.6173  0.6173  0.5379  0.5314  0.0504  0.1288
  0.1281  0.1261  0.1254  0.0853  0.1157  0.1149  0.1128  0.1114  0.1105  0.1055
  0.0990  0.0985  0.0985  0.0949  0.0923  0.0934  0.0934  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128340.97700488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20428112
  PAW double counting   =     39866.99676199   -42310.07965161
  entropy T*S    EENTRO =        -2.28974656
  eigenvalues    EBANDS =      -395.99962670
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676267 eV

  energy without entropy =      -90.54701612  energy(sigma->0) =      -91.69188939


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




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


    POTLOK:  cpu time   15.60: real time   15.72
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.38: real time    3.38
  RMM-DIIS:  cpu time   14.27: real time   14.26
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   35.08: real time   35.25

 eigenvalue-minimisations  :  6552
 total energy-change (2. order) :-0.3803580E-06  (-0.7889124E-08)
 number of electron     368.0000054 magnetization      22.7822590
 augmentation part      223.4630289 magnetization      21.5558877

 Broyden mixing:
  rms(total) = 0.17778E-03    rms(broyden)= 0.17777E-03
  rms(prec ) = 0.19741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9156
  7.2930  6.5406  3.1589  2.5482  2.2669  1.3787  1.0319  1.0319  1.0901  1.0901
  1.1163  0.9925  0.8176  0.7388  0.5408  0.6436  0.6241  0.6087  0.0504  0.1291
  0.1283  0.1283  0.1258  0.1248  0.0853  0.1150  0.1150  0.1120  0.1110  0.1103
  0.0923  0.0949  0.0934  0.0934  0.0931  0.0985  0.0985  0.0994  0.0986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128340.94088732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20427151
  PAW double counting   =     39867.00119699   -42310.08421958
  entropy T*S    EENTRO =        -2.28974717
  eigenvalues    EBANDS =      -396.03560145
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676305 eV

  energy without entropy =      -90.54701588  energy(sigma->0) =      -91.69188946


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




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


    POTLOK:  cpu time   15.37: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.38: real time    3.38
  RMM-DIIS:  cpu time   14.19: real time   14.18
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   34.77: real time   34.80

 eigenvalue-minimisations  :  6489
 total energy-change (2. order) :-0.2300512E-06  (-0.6518239E-08)
 number of electron     368.0000054 magnetization      22.7822419
 augmentation part      223.4630266 magnetization      21.5558631

 Broyden mixing:
  rms(total) = 0.47027E-04    rms(broyden)= 0.47003E-04
  rms(prec ) = 0.60692E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9319
  7.2930  6.5508  3.6892  2.7316  2.3475  1.3867  1.2698  1.0322  1.0322  1.0608
  1.0608  0.9121  0.9121  0.7572  0.5407  0.6568  0.6310  0.6310  0.5838  0.0504
  0.1288  0.1282  0.1268  0.1254  0.1252  0.0853  0.1150  0.1150  0.1124  0.1109
  0.1104  0.0923  0.0934  0.0934  0.0931  0.0949  0.0991  0.0985  0.0985  0.0981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128340.91032279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20425809
  PAW double counting   =     39867.00407849   -42310.08721833
  entropy T*S    EENTRO =        -2.28974660
  eigenvalues    EBANDS =      -396.06603610
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676328 eV

  energy without entropy =      -90.54701668  energy(sigma->0) =      -91.69188998


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.39: real time    3.38
  RMM-DIIS:  cpu time   13.85: real time   13.84
    ORTHCH:  cpu time    0.52: real time    0.57
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   33.17: real time   33.24

 eigenvalue-minimisations  :  6313
 total energy-change (2. order) :-0.9458745E-09  (-0.2240794E-08)
 number of electron     368.0000054 magnetization      22.7822419
 augmentation part      223.4630266 magnetization      21.5558631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128340.89708384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.20422456
  PAW double counting   =     39867.00203168   -42310.08519666
  entropy T*S    EENTRO =        -2.28974611
  eigenvalues    EBANDS =      -396.07921688
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.83676328 eV

  energy without entropy =      -90.54701717  energy(sigma->0) =      -91.69189023


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




 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.6991  0.5201
  (the norm of the test charge is              1.0000)
       1 -90.0988       2 -90.0988       3 -90.0988       4 -90.0988       5 -90.0987
       6 -90.0988       7 -90.0988       8 -90.0988       9 -90.0988      10 -90.3451
      11 -90.3451      12 -90.3451      13 -90.3451      14 -90.3451      15 -90.3451
      16 -90.3451      17 -90.3451      18 -90.3451      19 -90.3451      20 -90.3451
      21 -90.3451      22 -90.3451      23 -90.3451      24 -90.3451      25 -90.3451
      26 -90.3451      27 -90.3451      28 -90.0988      29 -90.0988      30 -90.0988
      31 -90.0988      32 -90.0989      33 -90.0988      34 -90.0988      35 -90.0988
      36 -90.0988      37 -51.8822      38 -36.5075      39 -36.5077      40 -36.5075
      41 -36.5092
 
 
 
 E-fermi :   1.0295     XC(G=0):  -7.4875     alpha+bet : -7.0676


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9677      1.00000
      2      -7.1668      1.00000
      3      -5.8575      1.00000
      4      -4.2401      1.00000
      5      -4.1389      1.00000
      6      -4.1389      1.00000
      7      -4.1389      1.00000
      8      -4.1389      1.00000
      9      -4.1389      1.00000
     10      -4.1389      1.00000
     11      -3.5766      1.00000
     12      -3.4560      1.00000
     13      -3.4560      1.00000
     14      -3.4560      1.00000
     15      -3.4560      1.00000
     16      -3.4560      1.00000
     17      -3.4560      1.00000
     18      -3.4102      1.00000
     19      -3.4063      1.00000
     20      -3.4062      1.00000
     21      -2.8264      1.00000
     22      -2.8264      1.00000
     23      -2.8264      1.00000
     24      -2.8263      1.00000
     25      -2.8263      1.00000
     26      -2.8263      1.00000
     27      -2.5750      1.00000
     28      -2.5750      1.00000
     29      -2.5750      1.00000
     30      -2.5750      1.00000
     31      -2.5750      1.00000
     32      -2.5750      1.00000
     33      -2.3512      1.00000
     34      -2.3512      1.00000
     35      -2.3512      1.00000
     36      -2.3512      1.00000
     37      -2.3288      1.00000
     38      -2.3288      1.00000
     39      -2.3288      1.00000
     40      -2.3288      1.00000
     41      -2.3288      1.00000
     42      -2.3288      1.00000
     43      -2.2776      1.00000
     44      -2.2776      1.00000
     45      -2.1665      1.00000
     46      -2.1665      1.00000
     47      -2.1665      1.00000
     48      -2.1665      1.00000
     49      -2.0445      1.00000
     50      -2.0445      1.00000
     51      -1.9930      1.00000
     52      -1.9930      1.00000
     53      -1.9930      1.00000
     54      -1.9929      1.00000
     55      -1.9929      1.00000
     56      -1.9929      1.00000
     57      -1.9127      1.00000
     58      -1.9127      1.00000
     59      -1.5190      1.00000
     60      -1.5189      1.00000
     61      -1.5189      1.00000
     62      -1.5189      1.00000
     63      -1.5189      1.00000
     64      -1.5189      1.00000
     65      -1.4447      1.00000
     66      -1.4447      1.00000
     67      -1.4447      1.00000
     68      -1.4447      1.00000
     69      -1.3729      1.00000
     70      -1.3728      1.00000
     71      -1.3728      1.00000
     72      -1.3728      1.00000
     73      -1.3728      1.00000
     74      -1.3728      1.00000
     75      -1.3630      1.00000
     76      -1.2800      1.00000
     77      -1.2108      1.00000
     78      -1.2108      1.00000
     79      -1.1957      1.00000
     80      -1.1957      1.00000
     81      -1.1068      1.00000
     82      -1.1068      1.00000
     83      -1.1068      1.00000
     84      -1.1068      1.00000
     85      -1.1068      1.00000
     86      -1.1068      1.00000
     87      -1.0376      1.00000
     88      -1.0376      1.00000
     89      -1.0376      1.00000
     90      -1.0376      1.00000
     91      -0.9975      1.00000
     92      -0.9975      1.00000
     93      -0.9975      1.00000
     94      -0.9975      1.00000
     95      -0.9975      1.00000
     96      -0.9975      1.00000
     97      -0.9779      1.00000
     98      -0.9672      1.00000
     99      -0.9672      1.00000
    100      -0.9300      1.00000
    101      -0.9300      1.00000
    102      -0.9300      1.00000
    103      -0.9300      1.00000
    104      -0.9243      1.00000
    105      -0.9243      1.00000
    106      -0.8279      1.00000
    107      -0.8278      1.00000
    108      -0.8278      1.00000
    109      -0.8278      1.00000
    110      -0.8278      1.00000
    111      -0.8278      1.00000
    112      -0.5507      1.00000
    113      -0.5507      1.00000
    114      -0.5507      1.00000
    115      -0.5507      1.00000
    116      -0.5507      1.00000
    117      -0.5507      1.00000
    118      -0.5054      1.00000
    119      -0.5054      1.00000
    120      -0.5054      1.00000
    121      -0.5054      1.00000
    122      -0.5054      1.00000
    123      -0.5054      1.00000
    124      -0.3765      1.00000
    125      -0.3765      1.00000
    126      -0.3036      1.00000
    127      -0.3035      1.00000
    128      -0.3035      1.00000
    129      -0.3035      1.00000
    130      -0.3035      1.00000
    131      -0.3035      1.00000
    132      -0.2006      1.00000
    133      -0.2006      1.00000
    134      -0.1642      0.99999
    135      -0.1642      0.99999
    136      -0.1642      0.99999
    137      -0.1642      0.99999
    138      -0.0888      0.99999
    139      -0.0888      0.99999
    140      -0.0888      0.99999
    141      -0.0888      0.99999
    142      -0.0888      0.99999
    143      -0.0888      0.99999
    144      -0.0618      0.99998
    145      -0.0618      0.99998
    146       0.0179      0.99996
    147       0.0179      0.99996
    148       0.0179      0.99996
    149       0.0180      0.99996
    150       0.0180      0.99996
    151       0.0180      0.99996
    152       0.1001      0.99991
    153       0.1001      0.99991
    154       0.1001      0.99991
    155       0.1001      0.99991
    156       0.1001      0.99991
    157       0.1001      0.99991
    158       0.1787      0.99980
    159       0.1787      0.99980
    160       0.2105      0.99972
    161       0.2105      0.99972
    162       0.2105      0.99972
    163       0.2105      0.99972
    164       0.2105      0.99972
    165       0.2105      0.99972
    166       0.2501      0.99959
    167       0.2501      0.99959
    168       0.2501      0.99959
    169       0.2502      0.99959
    170       0.2502      0.99959
    171       0.2502      0.99959
    172       0.2514      0.99958
    173       0.2514      0.99958
    174       0.2514      0.99958
    175       0.2514      0.99958
    176       0.2514      0.99958
    177       0.2514      0.99958
    178       0.2974      0.99934
    179       0.2974      0.99934
    180       0.3170      0.99920
    181       0.3170      0.99920
    182       0.3194      0.99918
    183       0.3194      0.99918
    184       0.3194      0.99918
    185       0.3194      0.99918
    186       0.3258      0.99912
    187       0.3258      0.99912
    188       0.3258      0.99912
    189       0.3258      0.99912
    190       0.3258      0.99912
    191       0.3258      0.99912
    192       0.4529      0.99688
    193       0.4529      0.99688
    194       0.4757      0.99608
    195       0.4877      0.99558
    196       0.4878      0.99558
    197       0.4878      0.99558
    198       0.4878      0.99558
    199       0.4878      0.99558
    200       0.4878      0.99558
    201       1.4466      0.01521
    202       1.7271      0.00093
    203       1.7273      0.00093
    204       1.7273      0.00093
    205       1.7275      0.00093
    206       1.7275      0.00093
    207       1.7276      0.00093
    208       4.0997      0.00000
    209       4.0999      0.00000
    210       4.0999      0.00000
    211       4.1016      0.00000
    212       4.1016      0.00000
    213       4.1021      0.00000
    214       4.4284      0.00000
    215       5.0592      0.00000
    216       5.8716      0.00000
    217       5.8716      0.00000
    218       6.1101      0.00000
    219       6.1101      0.00000
    220       6.1101      0.00000
    221       6.1101      0.00000
    222       6.3560      0.00000
    223       6.4028      0.00000
    224       6.4029      0.00000
    225       6.4061      0.00000
    226       6.4061      0.00000
    227       6.4273      0.00000
    228       6.6125      0.00000
    229       6.8835      0.00000
    230       6.8835      0.00000
    231       6.8835      0.00000
    232       6.8835      0.00000
    233       7.4820      0.00000
    234       7.4824      0.00000
    235       7.8117      0.00000
    236       7.8117      0.00000
    237       7.8549      0.00000
    238       7.8650      0.00000
    239       7.8656      0.00000
    240       7.9865      0.00000
    241       8.0034      0.00000
    242       8.0714      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9674      1.00000
      2      -6.9348      1.00000
      3      -5.6364      1.00000
      4      -5.2430      1.00000
      5      -4.5296      1.00000
      6      -4.5296      1.00000
      7      -4.1464      1.00000
      8      -4.0370      1.00000
      9      -3.6258      1.00000
     10      -3.6258      1.00000
     11      -3.5893      1.00000
     12      -3.5893      1.00000
     13      -3.4607      1.00000
     14      -3.4136      1.00000
     15      -3.4087      1.00000
     16      -3.4073      1.00000
     17      -3.4058      1.00000
     18      -3.2170      1.00000
     19      -3.1849      1.00000
     20      -3.1849      1.00000
     21      -2.9405      1.00000
     22      -2.8255      1.00000
     23      -2.7585      1.00000
     24      -2.7585      1.00000
     25      -2.7461      1.00000
     26      -2.7461      1.00000
     27      -2.7340      1.00000
     28      -2.6005      1.00000
     29      -2.6005      1.00000
     30      -2.5993      1.00000
     31      -2.5993      1.00000
     32      -2.5754      1.00000
     33      -2.5754      1.00000
     34      -2.5649      1.00000
     35      -2.5224      1.00000
     36      -2.4318      1.00000
     37      -2.4318      1.00000
     38      -2.3535      1.00000
     39      -2.3535      1.00000
     40      -2.3328      1.00000
     41      -2.3328      1.00000
     42      -2.2521      1.00000
     43      -2.2521      1.00000
     44      -2.1711      1.00000
     45      -2.1518      1.00000
     46      -2.1518      1.00000
     47      -2.1114      1.00000
     48      -2.0773      1.00000
     49      -2.0773      1.00000
     50      -2.0676      1.00000
     51      -2.0676      1.00000
     52      -1.9459      1.00000
     53      -1.9459      1.00000
     54      -1.8925      1.00000
     55      -1.8925      1.00000
     56      -1.8786      1.00000
     57      -1.8786      1.00000
     58      -1.7479      1.00000
     59      -1.7370      1.00000
     60      -1.7370      1.00000
     61      -1.7116      1.00000
     62      -1.5710      1.00000
     63      -1.5710      1.00000
     64      -1.5174      1.00000
     65      -1.5174      1.00000
     66      -1.5063      1.00000
     67      -1.4650      1.00000
     68      -1.4436      1.00000
     69      -1.4436      1.00000
     70      -1.4388      1.00000
     71      -1.4388      1.00000
     72      -1.4272      1.00000
     73      -1.3195      1.00000
     74      -1.3195      1.00000
     75      -1.3145      1.00000
     76      -1.2900      1.00000
     77      -1.2655      1.00000
     78      -1.1845      1.00000
     79      -1.1716      1.00000
     80      -1.1716      1.00000
     81      -1.1419      1.00000
     82      -1.1419      1.00000
     83      -1.1304      1.00000
     84      -1.1207      1.00000
     85      -1.1165      1.00000
     86      -1.0911      1.00000
     87      -1.0911      1.00000
     88      -1.0732      1.00000
     89      -1.0632      1.00000
     90      -1.0567      1.00000
     91      -1.0567      1.00000
     92      -1.0298      1.00000
     93      -1.0257      1.00000
     94      -1.0257      1.00000
     95      -1.0208      1.00000
     96      -1.0166      1.00000
     97      -0.9723      1.00000
     98      -0.9723      1.00000
     99      -0.9355      1.00000
    100      -0.9355      1.00000
    101      -0.9303      1.00000
    102      -0.9016      1.00000
    103      -0.9015      1.00000
    104      -0.9003      1.00000
    105      -0.8843      1.00000
    106      -0.8580      1.00000
    107      -0.8580      1.00000
    108      -0.8541      1.00000
    109      -0.8390      1.00000
    110      -0.8255      1.00000
    111      -0.8255      1.00000
    112      -0.8116      1.00000
    113      -0.8115      1.00000
    114      -0.7812      1.00000
    115      -0.7536      1.00000
    116      -0.7536      1.00000
    117      -0.6225      1.00000
    118      -0.5462      1.00000
    119      -0.5295      1.00000
    120      -0.5140      1.00000
    121      -0.5140      1.00000
    122      -0.4691      1.00000
    123      -0.4691      1.00000
    124      -0.4621      1.00000
    125      -0.4621      1.00000
    126      -0.4582      1.00000
    127      -0.4582      1.00000
    128      -0.4529      1.00000
    129      -0.3952      1.00000
    130      -0.3669      1.00000
    131      -0.3669      1.00000
    132      -0.2611      1.00000
    133      -0.2579      1.00000
    134      -0.2537      1.00000
    135      -0.2483      1.00000
    136      -0.2483      1.00000
    137      -0.1730      0.99999
    138      -0.1730      0.99999
    139      -0.1701      0.99999
    140      -0.1374      0.99999
    141      -0.1374      0.99999
    142      -0.1057      0.99999
    143      -0.0632      0.99998
    144      -0.0632      0.99998
    145      -0.0588      0.99998
    146      -0.0481      0.99998
    147      -0.0268      0.99997
    148      -0.0268      0.99997
    149      -0.0248      0.99997
    150       0.0079      0.99996
    151       0.0243      0.99996
    152       0.0244      0.99996
    153       0.0317      0.99995
    154       0.0746      0.99993
    155       0.0746      0.99993
    156       0.0769      0.99993
    157       0.0769      0.99993
    158       0.0892      0.99992
    159       0.1156      0.99989
    160       0.1156      0.99989
    161       0.1508      0.99985
    162       0.1752      0.99981
    163       0.1752      0.99981
    164       0.2528      0.99958
    165       0.2695      0.99950
    166       0.2695      0.99950
    167       0.2799      0.99944
    168       0.2809      0.99944
    169       0.2809      0.99944
    170       0.2953      0.99935
    171       0.3134      0.99922
    172       0.3134      0.99922
    173       0.3445      0.99894
    174       0.3445      0.99894
    175       0.3492      0.99889
    176       0.3492      0.99889
    177       0.3503      0.99888
    178       0.3725      0.99860
    179       0.3725      0.99860
    180       0.3768      0.99854
    181       0.3768      0.99854
    182       0.3804      0.99849
    183       0.4116      0.99793
    184       0.4116      0.99793
    185       0.4528      0.99688
    186       0.4528      0.99688
    187       0.4568      0.99675
    188       0.4608      0.99662
    189       0.4749      0.99611
    190       0.4749      0.99611
    191       0.4749      0.99611
    192       0.5480      0.99196
    193       0.5746      0.98954
    194       0.8132      0.89690
    195       0.8806      0.81590
    196       0.8807      0.81589
    197       0.9645      0.65704
    198       1.0895      0.35436
    199       1.2031      0.14989
    200       1.2031      0.14988
    201       1.4730      0.01172
    202       1.4730      0.01172
    203       1.5079      0.00829
    204       2.1221      0.00002
    205       2.5821      0.00000
    206       2.5821      0.00000
    207       2.8926      0.00000
    208       2.9146      0.00000
    209       3.6547      0.00000
    210       3.6551      0.00000
    211       3.8438      0.00000
    212       3.8438      0.00000
    213       4.6445      0.00000
    214       4.6445      0.00000
    215       4.6663      0.00000
    216       4.7671      0.00000
    217       4.9223      0.00000
    218       4.9223      0.00000
    219       4.9661      0.00000
    220       5.2483      0.00000
    221       5.7479      0.00000
    222       5.7528      0.00000
    223       5.8277      0.00000
    224       5.8277      0.00000
    225       6.4891      0.00000
    226       6.5284      0.00000
    227       6.5284      0.00000
    228       6.7467      0.00000
    229       6.8164      0.00000
    230       7.2662      0.00000
    231       7.3345      0.00000
    232       7.3569      0.00000
    233       7.4221      0.00000
    234       7.4307      0.00000
    235       7.4356      0.00000
    236       7.6328      0.00000
    237       7.8278      0.00000
    238       7.8278      0.00000
    239       7.8690      0.00000
    240       7.9887      0.00000
    241       8.2527      0.00000
    242       8.3342      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9671      1.00000
      2      -6.2624      1.00000
      3      -6.2624      1.00000
      4      -5.0112      1.00000
      5      -5.0112      1.00000
      6      -4.6696      1.00000
      7      -4.6696      1.00000
      8      -3.6811      1.00000
      9      -3.6811      1.00000
     10      -3.4946      1.00000
     11      -3.4946      1.00000
     12      -3.4089      1.00000
     13      -3.4071      1.00000
     14      -3.4050      1.00000
     15      -3.3163      1.00000
     16      -3.1940      1.00000
     17      -3.0297      1.00000
     18      -3.0297      1.00000
     19      -3.0296      1.00000
     20      -3.0296      1.00000
     21      -2.9865      1.00000
     22      -2.9865      1.00000
     23      -2.8772      1.00000
     24      -2.8772      1.00000
     25      -2.8772      1.00000
     26      -2.8772      1.00000
     27      -2.8171      1.00000
     28      -2.7093      1.00000
     29      -2.6594      1.00000
     30      -2.6532      1.00000
     31      -2.6532      1.00000
     32      -2.5392      1.00000
     33      -2.5392      1.00000
     34      -2.5392      1.00000
     35      -2.5392      1.00000
     36      -2.5046      1.00000
     37      -2.5046      1.00000
     38      -2.5046      1.00000
     39      -2.5046      1.00000
     40      -2.2713      1.00000
     41      -2.2713      1.00000
     42      -2.2338      1.00000
     43      -2.1942      1.00000
     44      -2.1942      1.00000
     45      -2.1942      1.00000
     46      -2.1942      1.00000
     47      -2.0669      1.00000
     48      -2.0669      1.00000
     49      -2.0268      1.00000
     50      -2.0268      1.00000
     51      -2.0268      1.00000
     52      -2.0268      1.00000
     53      -1.8863      1.00000
     54      -1.8863      1.00000
     55      -1.7782      1.00000
     56      -1.7782      1.00000
     57      -1.7648      1.00000
     58      -1.7648      1.00000
     59      -1.7186      1.00000
     60      -1.7186      1.00000
     61      -1.7186      1.00000
     62      -1.7186      1.00000
     63      -1.6149      1.00000
     64      -1.6149      1.00000
     65      -1.5091      1.00000
     66      -1.4986      1.00000
     67      -1.4986      1.00000
     68      -1.4945      1.00000
     69      -1.4945      1.00000
     70      -1.4226      1.00000
     71      -1.4226      1.00000
     72      -1.4226      1.00000
     73      -1.4226      1.00000
     74      -1.3802      1.00000
     75      -1.3802      1.00000
     76      -1.3620      1.00000
     77      -1.3620      1.00000
     78      -1.3208      1.00000
     79      -1.3020      1.00000
     80      -1.3020      1.00000
     81      -1.3019      1.00000
     82      -1.3019      1.00000
     83      -1.1991      1.00000
     84      -1.1991      1.00000
     85      -1.1743      1.00000
     86      -1.1743      1.00000
     87      -1.1369      1.00000
     88      -1.1369      1.00000
     89      -1.1111      1.00000
     90      -1.1111      1.00000
     91      -1.1028      1.00000
     92      -1.0429      1.00000
     93      -1.0429      1.00000
     94      -1.0429      1.00000
     95      -1.0429      1.00000
     96      -0.9867      1.00000
     97      -0.9867      1.00000
     98      -0.9007      1.00000
     99      -0.9007      1.00000
    100      -0.9002      1.00000
    101      -0.9002      1.00000
    102      -0.9002      1.00000
    103      -0.9002      1.00000
    104      -0.8820      1.00000
    105      -0.8548      1.00000
    106      -0.8548      1.00000
    107      -0.8287      1.00000
    108      -0.8287      1.00000
    109      -0.7363      1.00000
    110      -0.7363      1.00000
    111      -0.6788      1.00000
    112      -0.6788      1.00000
    113      -0.6788      1.00000
    114      -0.6788      1.00000
    115      -0.6760      1.00000
    116      -0.6760      1.00000
    117      -0.6020      1.00000
    118      -0.6020      1.00000
    119      -0.5768      1.00000
    120      -0.5768      1.00000
    121      -0.5767      1.00000
    122      -0.5767      1.00000
    123      -0.5434      1.00000
    124      -0.5268      1.00000
    125      -0.5266      1.00000
    126      -0.5245      1.00000
    127      -0.5245      1.00000
    128      -0.5157      1.00000
    129      -0.4659      1.00000
    130      -0.4659      1.00000
    131      -0.4440      1.00000
    132      -0.4438      1.00000
    133      -0.4068      1.00000
    134      -0.4068      1.00000
    135      -0.4068      1.00000
    136      -0.4068      1.00000
    137      -0.2952      1.00000
    138      -0.2951      1.00000
    139      -0.2086      1.00000
    140      -0.2086      1.00000
    141      -0.1776      0.99999
    142      -0.1775      0.99999
    143      -0.0549      0.99998
    144      -0.0549      0.99998
    145      -0.0549      0.99998
    146      -0.0549      0.99998
    147      -0.0392      0.99998
    148      -0.0392      0.99998
    149       0.0117      0.99996
    150       0.0117      0.99996
    151       0.0117      0.99996
    152       0.0117      0.99996
    153       0.0496      0.99994
    154       0.0496      0.99994
    155       0.0973      0.99991
    156       0.0973      0.99991
    157       0.1085      0.99990
    158       0.1112      0.99990
    159       0.1112      0.99990
    160       0.1112      0.99990
    161       0.1112      0.99990
    162       0.1260      0.99988
    163       0.2017      0.99975
    164       0.2017      0.99975
    165       0.2888      0.99939
    166       0.2888      0.99939
    167       0.3226      0.99915
    168       0.3226      0.99915
    169       0.3228      0.99915
    170       0.3228      0.99915
    171       0.3228      0.99915
    172       0.3228      0.99915
    173       0.3520      0.99886
    174       0.3667      0.99868
    175       0.3667      0.99868
    176       0.3747      0.99857
    177       0.3747      0.99857
    178       0.4291      0.99754
    179       0.4529      0.99688
    180       0.4529      0.99688
    181       0.4529      0.99688
    182       0.4529      0.99688
    183       0.4578      0.99672
    184       0.4655      0.99646
    185       0.4656      0.99646
    186       0.4727      0.99620
    187       0.4729      0.99619
    188       0.5143      0.99425
    189       0.5401      0.99257
    190       0.5401      0.99257
    191       0.5401      0.99257
    192       0.5401      0.99257
    193       0.6601      0.97574
    194       0.6664      0.97420
    195       1.4387      0.01643
    196       1.4388      0.01642
    197       1.8509      0.00027
    198       1.9215      0.00013
    199       1.9224      0.00013
    200       2.1138      0.00002
    201       2.1139      0.00002
    202       2.1139      0.00002
    203       2.1139      0.00002
    204       2.7186      0.00000
    205       2.7186      0.00000
    206       2.7186      0.00000
    207       2.7186      0.00000
    208       2.9751      0.00000
    209       3.3182      0.00000
    210       3.3280      0.00000
    211       3.5181      0.00000
    212       3.5185      0.00000
    213       3.6038      0.00000
    214       3.7418      0.00000
    215       4.0883      0.00000
    216       4.0883      0.00000
    217       4.0884      0.00000
    218       4.0884      0.00000
    219       5.2795      0.00000
    220       5.4922      0.00000
    221       5.5321      0.00000
    222       5.5391      0.00000
    223       5.8023      0.00000
    224       5.8278      0.00000
    225       5.9944      0.00000
    226       5.9945      0.00000
    227       5.9945      0.00000
    228       5.9947      0.00000
    229       6.9369      0.00000
    230       7.0006      0.00000
    231       7.1527      0.00000
    232       7.2333      0.00000
    233       7.4558      0.00000
    234       7.5194      0.00000
    235       7.5534      0.00000
    236       7.6796      0.00000
    237       7.7131      0.00000
    238       7.7136      0.00000
    239       7.7138      0.00000
    240       7.7139      0.00000
    241       8.2736      0.00000
    242       8.4327      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9674      1.00000
      2      -6.9348      1.00000
      3      -5.6364      1.00000
      4      -5.2430      1.00000
      5      -4.5296      1.00000
      6      -4.5296      1.00000
      7      -4.1464      1.00000
      8      -4.0370      1.00000
      9      -3.6258      1.00000
     10      -3.6258      1.00000
     11      -3.5893      1.00000
     12      -3.5893      1.00000
     13      -3.4607      1.00000
     14      -3.4136      1.00000
     15      -3.4087      1.00000
     16      -3.4073      1.00000
     17      -3.4058      1.00000
     18      -3.2170      1.00000
     19      -3.1849      1.00000
     20      -3.1849      1.00000
     21      -2.9405      1.00000
     22      -2.8255      1.00000
     23      -2.7585      1.00000
     24      -2.7585      1.00000
     25      -2.7461      1.00000
     26      -2.7461      1.00000
     27      -2.7340      1.00000
     28      -2.6005      1.00000
     29      -2.6005      1.00000
     30      -2.5993      1.00000
     31      -2.5993      1.00000
     32      -2.5754      1.00000
     33      -2.5754      1.00000
     34      -2.5649      1.00000
     35      -2.5224      1.00000
     36      -2.4318      1.00000
     37      -2.4318      1.00000
     38      -2.3535      1.00000
     39      -2.3535      1.00000
     40      -2.3328      1.00000
     41      -2.3328      1.00000
     42      -2.2521      1.00000
     43      -2.2521      1.00000
     44      -2.1711      1.00000
     45      -2.1518      1.00000
     46      -2.1518      1.00000
     47      -2.1114      1.00000
     48      -2.0773      1.00000
     49      -2.0773      1.00000
     50      -2.0676      1.00000
     51      -2.0676      1.00000
     52      -1.9459      1.00000
     53      -1.9459      1.00000
     54      -1.8925      1.00000
     55      -1.8925      1.00000
     56      -1.8786      1.00000
     57      -1.8786      1.00000
     58      -1.7479      1.00000
     59      -1.7370      1.00000
     60      -1.7370      1.00000
     61      -1.7116      1.00000
     62      -1.5710      1.00000
     63      -1.5710      1.00000
     64      -1.5174      1.00000
     65      -1.5174      1.00000
     66      -1.5063      1.00000
     67      -1.4650      1.00000
     68      -1.4436      1.00000
     69      -1.4436      1.00000
     70      -1.4388      1.00000
     71      -1.4388      1.00000
     72      -1.4272      1.00000
     73      -1.3195      1.00000
     74      -1.3195      1.00000
     75      -1.3145      1.00000
     76      -1.2900      1.00000
     77      -1.2655      1.00000
     78      -1.1845      1.00000
     79      -1.1716      1.00000
     80      -1.1716      1.00000
     81      -1.1419      1.00000
     82      -1.1419      1.00000
     83      -1.1304      1.00000
     84      -1.1207      1.00000
     85      -1.1165      1.00000
     86      -1.0911      1.00000
     87      -1.0911      1.00000
     88      -1.0732      1.00000
     89      -1.0632      1.00000
     90      -1.0567      1.00000
     91      -1.0567      1.00000
     92      -1.0298      1.00000
     93      -1.0257      1.00000
     94      -1.0257      1.00000
     95      -1.0208      1.00000
     96      -1.0166      1.00000
     97      -0.9723      1.00000
     98      -0.9723      1.00000
     99      -0.9355      1.00000
    100      -0.9355      1.00000
    101      -0.9303      1.00000
    102      -0.9016      1.00000
    103      -0.9015      1.00000
    104      -0.9003      1.00000
    105      -0.8843      1.00000
    106      -0.8580      1.00000
    107      -0.8580      1.00000
    108      -0.8541      1.00000
    109      -0.8390      1.00000
    110      -0.8255      1.00000
    111      -0.8255      1.00000
    112      -0.8116      1.00000
    113      -0.8115      1.00000
    114      -0.7812      1.00000
    115      -0.7536      1.00000
    116      -0.7536      1.00000
    117      -0.6225      1.00000
    118      -0.5462      1.00000
    119      -0.5295      1.00000
    120      -0.5140      1.00000
    121      -0.5140      1.00000
    122      -0.4691      1.00000
    123      -0.4691      1.00000
    124      -0.4621      1.00000
    125      -0.4621      1.00000
    126      -0.4582      1.00000
    127      -0.4582      1.00000
    128      -0.4529      1.00000
    129      -0.3952      1.00000
    130      -0.3669      1.00000
    131      -0.3669      1.00000
    132      -0.2611      1.00000
    133      -0.2579      1.00000
    134      -0.2537      1.00000
    135      -0.2483      1.00000
    136      -0.2483      1.00000
    137      -0.1730      0.99999
    138      -0.1730      0.99999
    139      -0.1701      0.99999
    140      -0.1374      0.99999
    141      -0.1374      0.99999
    142      -0.1057      0.99999
    143      -0.0632      0.99998
    144      -0.0632      0.99998
    145      -0.0588      0.99998
    146      -0.0481      0.99998
    147      -0.0268      0.99997
    148      -0.0268      0.99997
    149      -0.0248      0.99997
    150       0.0079      0.99996
    151       0.0243      0.99996
    152       0.0244      0.99996
    153       0.0317      0.99995
    154       0.0746      0.99993
    155       0.0746      0.99993
    156       0.0769      0.99993
    157       0.0769      0.99993
    158       0.0892      0.99992
    159       0.1156      0.99989
    160       0.1156      0.99989
    161       0.1508      0.99985
    162       0.1752      0.99981
    163       0.1752      0.99981
    164       0.2528      0.99958
    165       0.2695      0.99950
    166       0.2695      0.99950
    167       0.2799      0.99944
    168       0.2809      0.99944
    169       0.2809      0.99944
    170       0.2953      0.99935
    171       0.3134      0.99922
    172       0.3134      0.99922
    173       0.3445      0.99894
    174       0.3445      0.99894
    175       0.3492      0.99889
    176       0.3492      0.99889
    177       0.3503      0.99888
    178       0.3725      0.99860
    179       0.3725      0.99860
    180       0.3768      0.99854
    181       0.3768      0.99854
    182       0.3804      0.99849
    183       0.4116      0.99793
    184       0.4116      0.99793
    185       0.4528      0.99688
    186       0.4528      0.99688
    187       0.4568      0.99675
    188       0.4608      0.99662
    189       0.4749      0.99611
    190       0.4749      0.99611
    191       0.4749      0.99611
    192       0.5480      0.99196
    193       0.5746      0.98954
    194       0.8132      0.89690
    195       0.8806      0.81590
    196       0.8807      0.81589
    197       0.9645      0.65704
    198       1.0895      0.35436
    199       1.2031      0.14989
    200       1.2031      0.14988
    201       1.4730      0.01172
    202       1.4730      0.01172
    203       1.5079      0.00829
    204       2.1221      0.00002
    205       2.5821      0.00000
    206       2.5821      0.00000
    207       2.8926      0.00000
    208       2.9146      0.00000
    209       3.6547      0.00000
    210       3.6551      0.00000
    211       3.8438      0.00000
    212       3.8438      0.00000
    213       4.6445      0.00000
    214       4.6445      0.00000
    215       4.6663      0.00000
    216       4.7671      0.00000
    217       4.9223      0.00000
    218       4.9223      0.00000
    219       4.9661      0.00000
    220       5.2483      0.00000
    221       5.7479      0.00000
    222       5.7528      0.00000
    223       5.8277      0.00000
    224       5.8277      0.00000
    225       6.4891      0.00000
    226       6.5284      0.00000
    227       6.5284      0.00000
    228       6.7467      0.00000
    229       6.8164      0.00000
    230       7.2662      0.00000
    231       7.3345      0.00000
    232       7.3569      0.00000
    233       7.4221      0.00000
    234       7.4307      0.00000
    235       7.4356      0.00000
    236       7.6328      0.00000
    237       7.8278      0.00000
    238       7.8278      0.00000
    239       7.8690      0.00000
    240       7.9887      0.00000
    241       8.2522      0.00000
    242       8.3298      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9671      1.00000
      2      -6.4818      1.00000
      3      -5.6278      1.00000
      4      -5.6278      1.00000
      5      -5.2115      1.00000
      6      -4.4488      1.00000
      7      -4.4488      1.00000
      8      -3.6592      1.00000
      9      -3.6375      1.00000
     10      -3.6375      1.00000
     11      -3.4091      1.00000
     12      -3.4072      1.00000
     13      -3.4062      1.00000
     14      -3.2358      1.00000
     15      -3.2358      1.00000
     16      -3.1125      1.00000
     17      -3.1063      1.00000
     18      -3.1063      1.00000
     19      -3.0719      1.00000
     20      -3.0719      1.00000
     21      -3.0642      1.00000
     22      -3.0642      1.00000
     23      -2.9195      1.00000
     24      -2.8783      1.00000
     25      -2.8751      1.00000
     26      -2.7347      1.00000
     27      -2.7346      1.00000
     28      -2.6968      1.00000
     29      -2.6641      1.00000
     30      -2.6641      1.00000
     31      -2.6479      1.00000
     32      -2.6479      1.00000
     33      -2.6028      1.00000
     34      -2.6028      1.00000
     35      -2.5671      1.00000
     36      -2.5273      1.00000
     37      -2.5109      1.00000
     38      -2.5109      1.00000
     39      -2.4002      1.00000
     40      -2.3357      1.00000
     41      -2.3356      1.00000
     42      -2.3100      1.00000
     43      -2.2026      1.00000
     44      -2.1800      1.00000
     45      -2.1800      1.00000
     46      -2.1644      1.00000
     47      -2.0679      1.00000
     48      -2.0372      1.00000
     49      -2.0372      1.00000
     50      -1.9531      1.00000
     51      -1.9531      1.00000
     52      -1.9488      1.00000
     53      -1.9488      1.00000
     54      -1.8810      1.00000
     55      -1.8014      1.00000
     56      -1.7670      1.00000
     57      -1.7670      1.00000
     58      -1.7624      1.00000
     59      -1.7624      1.00000
     60      -1.7335      1.00000
     61      -1.6587      1.00000
     62      -1.6587      1.00000
     63      -1.6524      1.00000
     64      -1.5984      1.00000
     65      -1.5632      1.00000
     66      -1.5632      1.00000
     67      -1.5313      1.00000
     68      -1.5313      1.00000
     69      -1.5231      1.00000
     70      -1.4668      1.00000
     71      -1.4406      1.00000
     72      -1.3309      1.00000
     73      -1.3309      1.00000
     74      -1.3199      1.00000
     75      -1.3199      1.00000
     76      -1.3198      1.00000
     77      -1.2818      1.00000
     78      -1.2750      1.00000
     79      -1.2750      1.00000
     80      -1.2709      1.00000
     81      -1.2709      1.00000
     82      -1.2107      1.00000
     83      -1.2107      1.00000
     84      -1.1663      1.00000
     85      -1.1468      1.00000
     86      -1.1467      1.00000
     87      -1.1424      1.00000
     88      -1.1424      1.00000
     89      -1.1283      1.00000
     90      -1.1029      1.00000
     91      -1.0655      1.00000
     92      -1.0606      1.00000
     93      -1.0606      1.00000
     94      -1.0309      1.00000
     95      -1.0208      1.00000
     96      -0.9989      1.00000
     97      -0.9979      1.00000
     98      -0.9979      1.00000
     99      -0.9721      1.00000
    100      -0.9721      1.00000
    101      -0.9660      1.00000
    102      -0.9328      1.00000
    103      -0.9302      1.00000
    104      -0.9238      1.00000
    105      -0.9238      1.00000
    106      -0.9219      1.00000
    107      -0.8772      1.00000
    108      -0.8772      1.00000
    109      -0.8609      1.00000
    110      -0.7859      1.00000
    111      -0.7859      1.00000
    112      -0.7829      1.00000
    113      -0.7829      1.00000
    114      -0.7061      1.00000
    115      -0.6759      1.00000
    116      -0.6655      1.00000
    117      -0.6655      1.00000
    118      -0.5939      1.00000
    119      -0.5938      1.00000
    120      -0.5161      1.00000
    121      -0.5160      1.00000
    122      -0.4970      1.00000
    123      -0.4969      1.00000
    124      -0.4883      1.00000
    125      -0.4853      1.00000
    126      -0.4803      1.00000
    127      -0.4803      1.00000
    128      -0.4567      1.00000
    129      -0.4304      1.00000
    130      -0.4304      1.00000
    131      -0.4184      1.00000
    132      -0.3789      1.00000
    133      -0.3483      1.00000
    134      -0.3378      1.00000
    135      -0.3195      1.00000
    136      -0.3195      1.00000
    137      -0.2837      1.00000
    138      -0.2837      1.00000
    139      -0.1981      1.00000
    140      -0.1981      1.00000
    141      -0.1707      0.99999
    142      -0.1405      0.99999
    143      -0.0857      0.99999
    144      -0.0716      0.99998
    145      -0.0716      0.99998
    146      -0.0706      0.99998
    147      -0.0706      0.99998
    148      -0.0447      0.99998
    149      -0.0447      0.99998
    150      -0.0426      0.99998
    151      -0.0250      0.99997
    152       0.0145      0.99996
    153       0.0145      0.99996
    154       0.0297      0.99995
    155       0.0297      0.99995
    156       0.0456      0.99995
    157       0.0535      0.99994
    158       0.0535      0.99994
    159       0.1232      0.99988
    160       0.1232      0.99988
    161       0.1405      0.99986
    162       0.1828      0.99979
    163       0.2222      0.99969
    164       0.2223      0.99969
    165       0.2585      0.99955
    166       0.2919      0.99937
    167       0.2919      0.99937
    168       0.3129      0.99923
    169       0.3292      0.99909
    170       0.3292      0.99909
    171       0.3457      0.99893
    172       0.3797      0.99850
    173       0.3805      0.99848
    174       0.3805      0.99848
    175       0.3816      0.99847
    176       0.3816      0.99847
    177       0.3881      0.99837
    178       0.3881      0.99837
    179       0.3900      0.99833
    180       0.3900      0.99833
    181       0.4142      0.99788
    182       0.4552      0.99681
    183       0.4552      0.99681
    184       0.4689      0.99634
    185       0.4718      0.99623
    186       0.4901      0.99548
    187       0.4956      0.99522
    188       0.4956      0.99522
    189       0.5359      0.99287
    190       0.5616      0.99080
    191       0.5616      0.99080
    192       0.8311      0.87914
    193       0.8314      0.87885
    194       1.0053      0.56029
    195       1.0053      0.56028
    196       1.2757      0.07858
    197       1.2757      0.07858
    198       1.6882      0.00138
    199       2.0011      0.00006
    200       2.0012      0.00006
    201       2.1460      0.00001
    202       2.5495      0.00000
    203       2.5496      0.00000
    204       2.5546      0.00000
    205       2.5559      0.00000
    206       2.7287      0.00000
    207       2.7287      0.00000
    208       2.7595      0.00000
    209       2.9768      0.00000
    210       3.4283      0.00000
    211       3.7475      0.00000
    212       3.7476      0.00000
    213       4.0473      0.00000
    214       4.1882      0.00000
    215       4.2259      0.00000
    216       4.2385      0.00000
    217       4.6137      0.00000
    218       4.7391      0.00000
    219       4.7391      0.00000
    220       4.8186      0.00000
    221       4.8189      0.00000
    222       5.0744      0.00000
    223       5.1459      0.00000
    224       5.6242      0.00000
    225       6.0362      0.00000
    226       6.1213      0.00000
    227       6.3541      0.00000
    228       6.3825      0.00000
    229       6.4101      0.00000
    230       7.0869      0.00000
    231       7.1129      0.00000
    232       7.1133      0.00000
    233       7.1203      0.00000
    234       7.2462      0.00000
    235       7.3055      0.00000
    236       7.7674      0.00000
    237       7.7697      0.00000
    238       7.9587      0.00000
    239       8.0653      0.00000
    240       8.1589      0.00000
    241       8.2448      0.00000
    242       8.3062      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9671      1.00000
      2      -6.4818      1.00000
      3      -5.6278      1.00000
      4      -5.6278      1.00000
      5      -5.2115      1.00000
      6      -4.4488      1.00000
      7      -4.4488      1.00000
      8      -3.6592      1.00000
      9      -3.6375      1.00000
     10      -3.6375      1.00000
     11      -3.4091      1.00000
     12      -3.4072      1.00000
     13      -3.4062      1.00000
     14      -3.2358      1.00000
     15      -3.2358      1.00000
     16      -3.1125      1.00000
     17      -3.1063      1.00000
     18      -3.1063      1.00000
     19      -3.0719      1.00000
     20      -3.0719      1.00000
     21      -3.0642      1.00000
     22      -3.0642      1.00000
     23      -2.9195      1.00000
     24      -2.8783      1.00000
     25      -2.8751      1.00000
     26      -2.7347      1.00000
     27      -2.7346      1.00000
     28      -2.6968      1.00000
     29      -2.6641      1.00000
     30      -2.6641      1.00000
     31      -2.6479      1.00000
     32      -2.6479      1.00000
     33      -2.6028      1.00000
     34      -2.6028      1.00000
     35      -2.5671      1.00000
     36      -2.5273      1.00000
     37      -2.5109      1.00000
     38      -2.5109      1.00000
     39      -2.4002      1.00000
     40      -2.3357      1.00000
     41      -2.3356      1.00000
     42      -2.3100      1.00000
     43      -2.2026      1.00000
     44      -2.1800      1.00000
     45      -2.1800      1.00000
     46      -2.1643      1.00000
     47      -2.0680      1.00000
     48      -2.0372      1.00000
     49      -2.0372      1.00000
     50      -1.9531      1.00000
     51      -1.9531      1.00000
     52      -1.9488      1.00000
     53      -1.9488      1.00000
     54      -1.8810      1.00000
     55      -1.8013      1.00000
     56      -1.7670      1.00000
     57      -1.7670      1.00000
     58      -1.7624      1.00000
     59      -1.7624      1.00000
     60      -1.7335      1.00000
     61      -1.6587      1.00000
     62      -1.6587      1.00000
     63      -1.6524      1.00000
     64      -1.5984      1.00000
     65      -1.5632      1.00000
     66      -1.5632      1.00000
     67      -1.5313      1.00000
     68      -1.5313      1.00000
     69      -1.5231      1.00000
     70      -1.4668      1.00000
     71      -1.4406      1.00000
     72      -1.3309      1.00000
     73      -1.3309      1.00000
     74      -1.3199      1.00000
     75      -1.3199      1.00000
     76      -1.3198      1.00000
     77      -1.2818      1.00000
     78      -1.2750      1.00000
     79      -1.2750      1.00000
     80      -1.2709      1.00000
     81      -1.2709      1.00000
     82      -1.2107      1.00000
     83      -1.2107      1.00000
     84      -1.1662      1.00000
     85      -1.1468      1.00000
     86      -1.1467      1.00000
     87      -1.1424      1.00000
     88      -1.1424      1.00000
     89      -1.1283      1.00000
     90      -1.1029      1.00000
     91      -1.0655      1.00000
     92      -1.0606      1.00000
     93      -1.0606      1.00000
     94      -1.0309      1.00000
     95      -1.0208      1.00000
     96      -0.9989      1.00000
     97      -0.9979      1.00000
     98      -0.9979      1.00000
     99      -0.9721      1.00000
    100      -0.9721      1.00000
    101      -0.9660      1.00000
    102      -0.9328      1.00000
    103      -0.9302      1.00000
    104      -0.9238      1.00000
    105      -0.9238      1.00000
    106      -0.9219      1.00000
    107      -0.8772      1.00000
    108      -0.8772      1.00000
    109      -0.8609      1.00000
    110      -0.7859      1.00000
    111      -0.7859      1.00000
    112      -0.7829      1.00000
    113      -0.7829      1.00000
    114      -0.7061      1.00000
    115      -0.6759      1.00000
    116      -0.6655      1.00000
    117      -0.6655      1.00000
    118      -0.5939      1.00000
    119      -0.5938      1.00000
    120      -0.5161      1.00000
    121      -0.5160      1.00000
    122      -0.4970      1.00000
    123      -0.4969      1.00000
    124      -0.4883      1.00000
    125      -0.4853      1.00000
    126      -0.4803      1.00000
    127      -0.4803      1.00000
    128      -0.4567      1.00000
    129      -0.4304      1.00000
    130      -0.4304      1.00000
    131      -0.4184      1.00000
    132      -0.3789      1.00000
    133      -0.3483      1.00000
    134      -0.3378      1.00000
    135      -0.3195      1.00000
    136      -0.3195      1.00000
    137      -0.2837      1.00000
    138      -0.2837      1.00000
    139      -0.1981      1.00000
    140      -0.1981      1.00000
    141      -0.1707      0.99999
    142      -0.1405      0.99999
    143      -0.0857      0.99999
    144      -0.0716      0.99998
    145      -0.0716      0.99998
    146      -0.0706      0.99998
    147      -0.0706      0.99998
    148      -0.0447      0.99998
    149      -0.0447      0.99998
    150      -0.0426      0.99998
    151      -0.0250      0.99997
    152       0.0145      0.99996
    153       0.0145      0.99996
    154       0.0297      0.99995
    155       0.0297      0.99995
    156       0.0456      0.99995
    157       0.0535      0.99994
    158       0.0535      0.99994
    159       0.1232      0.99988
    160       0.1232      0.99988
    161       0.1405      0.99986
    162       0.1828      0.99979
    163       0.2222      0.99969
    164       0.2223      0.99969
    165       0.2585      0.99955
    166       0.2919      0.99937
    167       0.2919      0.99937
    168       0.3129      0.99923
    169       0.3292      0.99909
    170       0.3292      0.99909
    171       0.3457      0.99893
    172       0.3797      0.99850
    173       0.3805      0.99848
    174       0.3805      0.99848
    175       0.3816      0.99847
    176       0.3816      0.99847
    177       0.3881      0.99837
    178       0.3881      0.99837
    179       0.3900      0.99833
    180       0.3900      0.99833
    181       0.4142      0.99788
    182       0.4552      0.99681
    183       0.4552      0.99681
    184       0.4689      0.99634
    185       0.4718      0.99623
    186       0.4901      0.99548
    187       0.4956      0.99522
    188       0.4956      0.99522
    189       0.5359      0.99287
    190       0.5616      0.99080
    191       0.5616      0.99080
    192       0.8311      0.87914
    193       0.8314      0.87885
    194       1.0053      0.56029
    195       1.0053      0.56027
    196       1.2757      0.07858
    197       1.2757      0.07858
    198       1.6882      0.00138
    199       2.0011      0.00006
    200       2.0012      0.00006
    201       2.1460      0.00001
    202       2.5495      0.00000
    203       2.5496      0.00000
    204       2.5546      0.00000
    205       2.5559      0.00000
    206       2.7287      0.00000
    207       2.7287      0.00000
    208       2.7595      0.00000
    209       2.9768      0.00000
    210       3.4283      0.00000
    211       3.7475      0.00000
    212       3.7476      0.00000
    213       4.0473      0.00000
    214       4.1882      0.00000
    215       4.2258      0.00000
    216       4.2385      0.00000
    217       4.6137      0.00000
    218       4.7391      0.00000
    219       4.7391      0.00000
    220       4.8186      0.00000
    221       4.8189      0.00000
    222       5.0744      0.00000
    223       5.1458      0.00000
    224       5.6242      0.00000
    225       6.0366      0.00000
    226       6.1211      0.00000
    227       6.3541      0.00000
    228       6.3825      0.00000
    229       6.4100      0.00000
    230       7.0869      0.00000
    231       7.1129      0.00000
    232       7.1133      0.00000
    233       7.1202      0.00000
    234       7.2462      0.00000
    235       7.3053      0.00000
    236       7.7674      0.00000
    237       7.7697      0.00000
    238       7.9587      0.00000
    239       8.0656      0.00000
    240       8.1603      0.00000
    241       8.2966      0.00000
    242       8.3853      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9674      1.00000
      2      -6.9348      1.00000
      3      -5.6364      1.00000
      4      -5.2430      1.00000
      5      -4.5296      1.00000
      6      -4.5296      1.00000
      7      -4.1464      1.00000
      8      -4.0370      1.00000
      9      -3.6258      1.00000
     10      -3.6258      1.00000
     11      -3.5893      1.00000
     12      -3.5893      1.00000
     13      -3.4607      1.00000
     14      -3.4136      1.00000
     15      -3.4087      1.00000
     16      -3.4072      1.00000
     17      -3.4059      1.00000
     18      -3.2170      1.00000
     19      -3.1849      1.00000
     20      -3.1849      1.00000
     21      -2.9405      1.00000
     22      -2.8255      1.00000
     23      -2.7585      1.00000
     24      -2.7585      1.00000
     25      -2.7461      1.00000
     26      -2.7461      1.00000
     27      -2.7340      1.00000
     28      -2.6005      1.00000
     29      -2.6005      1.00000
     30      -2.5993      1.00000
     31      -2.5993      1.00000
     32      -2.5754      1.00000
     33      -2.5754      1.00000
     34      -2.5649      1.00000
     35      -2.5224      1.00000
     36      -2.4318      1.00000
     37      -2.4318      1.00000
     38      -2.3535      1.00000
     39      -2.3535      1.00000
     40      -2.3328      1.00000
     41      -2.3328      1.00000
     42      -2.2521      1.00000
     43      -2.2521      1.00000
     44      -2.1711      1.00000
     45      -2.1518      1.00000
     46      -2.1518      1.00000
     47      -2.1114      1.00000
     48      -2.0773      1.00000
     49      -2.0773      1.00000
     50      -2.0676      1.00000
     51      -2.0676      1.00000
     52      -1.9459      1.00000
     53      -1.9459      1.00000
     54      -1.8925      1.00000
     55      -1.8925      1.00000
     56      -1.8786      1.00000
     57      -1.8786      1.00000
     58      -1.7479      1.00000
     59      -1.7370      1.00000
     60      -1.7370      1.00000
     61      -1.7116      1.00000
     62      -1.5710      1.00000
     63      -1.5710      1.00000
     64      -1.5174      1.00000
     65      -1.5174      1.00000
     66      -1.5063      1.00000
     67      -1.4650      1.00000
     68      -1.4436      1.00000
     69      -1.4436      1.00000
     70      -1.4388      1.00000
     71      -1.4388      1.00000
     72      -1.4272      1.00000
     73      -1.3195      1.00000
     74      -1.3195      1.00000
     75      -1.3145      1.00000
     76      -1.2900      1.00000
     77      -1.2655      1.00000
     78      -1.1845      1.00000
     79      -1.1716      1.00000
     80      -1.1716      1.00000
     81      -1.1419      1.00000
     82      -1.1419      1.00000
     83      -1.1304      1.00000
     84      -1.1207      1.00000
     85      -1.1165      1.00000
     86      -1.0911      1.00000
     87      -1.0911      1.00000
     88      -1.0732      1.00000
     89      -1.0632      1.00000
     90      -1.0567      1.00000
     91      -1.0567      1.00000
     92      -1.0298      1.00000
     93      -1.0257      1.00000
     94      -1.0257      1.00000
     95      -1.0208      1.00000
     96      -1.0165      1.00000
     97      -0.9723      1.00000
     98      -0.9723      1.00000
     99      -0.9355      1.00000
    100      -0.9355      1.00000
    101      -0.9303      1.00000
    102      -0.9016      1.00000
    103      -0.9015      1.00000
    104      -0.9003      1.00000
    105      -0.8843      1.00000
    106      -0.8580      1.00000
    107      -0.8580      1.00000
    108      -0.8541      1.00000
    109      -0.8390      1.00000
    110      -0.8255      1.00000
    111      -0.8255      1.00000
    112      -0.8116      1.00000
    113      -0.8115      1.00000
    114      -0.7812      1.00000
    115      -0.7536      1.00000
    116      -0.7536      1.00000
    117      -0.6225      1.00000
    118      -0.5462      1.00000
    119      -0.5295      1.00000
    120      -0.5140      1.00000
    121      -0.5140      1.00000
    122      -0.4691      1.00000
    123      -0.4691      1.00000
    124      -0.4621      1.00000
    125      -0.4621      1.00000
    126      -0.4582      1.00000
    127      -0.4582      1.00000
    128      -0.4529      1.00000
    129      -0.3952      1.00000
    130      -0.3669      1.00000
    131      -0.3669      1.00000
    132      -0.2611      1.00000
    133      -0.2579      1.00000
    134      -0.2537      1.00000
    135      -0.2483      1.00000
    136      -0.2483      1.00000
    137      -0.1730      0.99999
    138      -0.1730      0.99999
    139      -0.1701      0.99999
    140      -0.1374      0.99999
    141      -0.1374      0.99999
    142      -0.1057      0.99999
    143      -0.0632      0.99998
    144      -0.0632      0.99998
    145      -0.0588      0.99998
    146      -0.0481      0.99998
    147      -0.0268      0.99997
    148      -0.0268      0.99997
    149      -0.0248      0.99997
    150       0.0079      0.99996
    151       0.0243      0.99996
    152       0.0244      0.99996
    153       0.0317      0.99995
    154       0.0746      0.99993
    155       0.0746      0.99993
    156       0.0769      0.99993
    157       0.0769      0.99993
    158       0.0892      0.99992
    159       0.1156      0.99989
    160       0.1156      0.99989
    161       0.1508      0.99985
    162       0.1752      0.99981
    163       0.1752      0.99981
    164       0.2528      0.99958
    165       0.2695      0.99950
    166       0.2695      0.99950
    167       0.2799      0.99944
    168       0.2809      0.99944
    169       0.2809      0.99944
    170       0.2953      0.99935
    171       0.3134      0.99922
    172       0.3134      0.99922
    173       0.3445      0.99894
    174       0.3445      0.99894
    175       0.3492      0.99889
    176       0.3492      0.99889
    177       0.3503      0.99888
    178       0.3725      0.99860
    179       0.3725      0.99860
    180       0.3768      0.99854
    181       0.3768      0.99854
    182       0.3804      0.99849
    183       0.4116      0.99793
    184       0.4116      0.99793
    185       0.4528      0.99688
    186       0.4528      0.99688
    187       0.4568      0.99675
    188       0.4608      0.99662
    189       0.4749      0.99611
    190       0.4749      0.99611
    191       0.4749      0.99611
    192       0.5480      0.99196
    193       0.5746      0.98954
    194       0.8132      0.89690
    195       0.8806      0.81590
    196       0.8806      0.81590
    197       0.9645      0.65704
    198       1.0895      0.35436
    199       1.2031      0.14989
    200       1.2031      0.14988
    201       1.4730      0.01172
    202       1.4730      0.01172
    203       1.5079      0.00829
    204       2.1221      0.00002
    205       2.5821      0.00000
    206       2.5821      0.00000
    207       2.8926      0.00000
    208       2.9146      0.00000
    209       3.6547      0.00000
    210       3.6551      0.00000
    211       3.8438      0.00000
    212       3.8438      0.00000
    213       4.6445      0.00000
    214       4.6445      0.00000
    215       4.6663      0.00000
    216       4.7672      0.00000
    217       4.9223      0.00000
    218       4.9223      0.00000
    219       4.9661      0.00000
    220       5.2483      0.00000
    221       5.7479      0.00000
    222       5.7528      0.00000
    223       5.8277      0.00000
    224       5.8277      0.00000
    225       6.4892      0.00000
    226       6.5284      0.00000
    227       6.5284      0.00000
    228       6.7468      0.00000
    229       6.8159      0.00000
    230       7.2662      0.00000
    231       7.3345      0.00000
    232       7.3569      0.00000
    233       7.4220      0.00000
    234       7.4307      0.00000
    235       7.4356      0.00000
    236       7.6329      0.00000
    237       7.8278      0.00000
    238       7.8278      0.00000
    239       7.8690      0.00000
    240       7.9887      0.00000
    241       8.3114      0.00000
    242       8.5043      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9671      1.00000
      2      -6.2624      1.00000
      3      -6.2624      1.00000
      4      -5.0112      1.00000
      5      -5.0112      1.00000
      6      -4.6696      1.00000
      7      -4.6696      1.00000
      8      -3.6811      1.00000
      9      -3.6811      1.00000
     10      -3.4946      1.00000
     11      -3.4946      1.00000
     12      -3.4089      1.00000
     13      -3.4071      1.00000
     14      -3.4050      1.00000
     15      -3.3163      1.00000
     16      -3.1940      1.00000
     17      -3.0297      1.00000
     18      -3.0297      1.00000
     19      -3.0296      1.00000
     20      -3.0296      1.00000
     21      -2.9865      1.00000
     22      -2.9865      1.00000
     23      -2.8772      1.00000
     24      -2.8772      1.00000
     25      -2.8772      1.00000
     26      -2.8772      1.00000
     27      -2.8171      1.00000
     28      -2.7093      1.00000
     29      -2.6594      1.00000
     30      -2.6532      1.00000
     31      -2.6532      1.00000
     32      -2.5392      1.00000
     33      -2.5392      1.00000
     34      -2.5392      1.00000
     35      -2.5392      1.00000
     36      -2.5046      1.00000
     37      -2.5046      1.00000
     38      -2.5046      1.00000
     39      -2.5046      1.00000
     40      -2.2713      1.00000
     41      -2.2713      1.00000
     42      -2.2338      1.00000
     43      -2.1942      1.00000
     44      -2.1942      1.00000
     45      -2.1942      1.00000
     46      -2.1942      1.00000
     47      -2.0669      1.00000
     48      -2.0669      1.00000
     49      -2.0268      1.00000
     50      -2.0268      1.00000
     51      -2.0268      1.00000
     52      -2.0268      1.00000
     53      -1.8863      1.00000
     54      -1.8863      1.00000
     55      -1.7782      1.00000
     56      -1.7782      1.00000
     57      -1.7648      1.00000
     58      -1.7648      1.00000
     59      -1.7186      1.00000
     60      -1.7186      1.00000
     61      -1.7186      1.00000
     62      -1.7186      1.00000
     63      -1.6149      1.00000
     64      -1.6149      1.00000
     65      -1.5091      1.00000
     66      -1.4986      1.00000
     67      -1.4986      1.00000
     68      -1.4945      1.00000
     69      -1.4945      1.00000
     70      -1.4226      1.00000
     71      -1.4226      1.00000
     72      -1.4226      1.00000
     73      -1.4226      1.00000
     74      -1.3802      1.00000
     75      -1.3802      1.00000
     76      -1.3620      1.00000
     77      -1.3620      1.00000
     78      -1.3208      1.00000
     79      -1.3020      1.00000
     80      -1.3020      1.00000
     81      -1.3020      1.00000
     82      -1.3019      1.00000
     83      -1.1991      1.00000
     84      -1.1991      1.00000
     85      -1.1743      1.00000
     86      -1.1743      1.00000
     87      -1.1369      1.00000
     88      -1.1369      1.00000
     89      -1.1111      1.00000
     90      -1.1111      1.00000
     91      -1.1028      1.00000
     92      -1.0429      1.00000
     93      -1.0429      1.00000
     94      -1.0429      1.00000
     95      -1.0429      1.00000
     96      -0.9867      1.00000
     97      -0.9867      1.00000
     98      -0.9007      1.00000
     99      -0.9007      1.00000
    100      -0.9002      1.00000
    101      -0.9002      1.00000
    102      -0.9002      1.00000
    103      -0.9002      1.00000
    104      -0.8820      1.00000
    105      -0.8548      1.00000
    106      -0.8548      1.00000
    107      -0.8287      1.00000
    108      -0.8287      1.00000
    109      -0.7363      1.00000
    110      -0.7363      1.00000
    111      -0.6788      1.00000
    112      -0.6788      1.00000
    113      -0.6788      1.00000
    114      -0.6788      1.00000
    115      -0.6760      1.00000
    116      -0.6760      1.00000
    117      -0.6020      1.00000
    118      -0.6020      1.00000
    119      -0.5768      1.00000
    120      -0.5768      1.00000
    121      -0.5767      1.00000
    122      -0.5767      1.00000
    123      -0.5434      1.00000
    124      -0.5268      1.00000
    125      -0.5266      1.00000
    126      -0.5245      1.00000
    127      -0.5245      1.00000
    128      -0.5157      1.00000
    129      -0.4659      1.00000
    130      -0.4659      1.00000
    131      -0.4440      1.00000
    132      -0.4438      1.00000
    133      -0.4068      1.00000
    134      -0.4068      1.00000
    135      -0.4068      1.00000
    136      -0.4068      1.00000
    137      -0.2952      1.00000
    138      -0.2951      1.00000
    139      -0.2086      1.00000
    140      -0.2086      1.00000
    141      -0.1776      0.99999
    142      -0.1775      0.99999
    143      -0.0549      0.99998
    144      -0.0549      0.99998
    145      -0.0549      0.99998
    146      -0.0549      0.99998
    147      -0.0392      0.99998
    148      -0.0392      0.99998
    149       0.0117      0.99996
    150       0.0117      0.99996
    151       0.0117      0.99996
    152       0.0117      0.99996
    153       0.0496      0.99994
    154       0.0496      0.99994
    155       0.0973      0.99991
    156       0.0973      0.99991
    157       0.1085      0.99990
    158       0.1112      0.99990
    159       0.1112      0.99990
    160       0.1112      0.99990
    161       0.1112      0.99990
    162       0.1260      0.99988
    163       0.2017      0.99975
    164       0.2017      0.99975
    165       0.2888      0.99939
    166       0.2888      0.99939
    167       0.3226      0.99915
    168       0.3226      0.99915
    169       0.3228      0.99915
    170       0.3228      0.99915
    171       0.3228      0.99915
    172       0.3228      0.99915
    173       0.3520      0.99886
    174       0.3667      0.99868
    175       0.3667      0.99868
    176       0.3747      0.99857
    177       0.3747      0.99857
    178       0.4291      0.99754
    179       0.4529      0.99688
    180       0.4529      0.99688
    181       0.4529      0.99688
    182       0.4529      0.99688
    183       0.4578      0.99672
    184       0.4655      0.99646
    185       0.4656      0.99646
    186       0.4727      0.99620
    187       0.4729      0.99619
    188       0.5143      0.99425
    189       0.5401      0.99257
    190       0.5401      0.99257
    191       0.5401      0.99257
    192       0.5401      0.99257
    193       0.6601      0.97574
    194       0.6664      0.97420
    195       1.4387      0.01643
    196       1.4388      0.01642
    197       1.8509      0.00027
    198       1.9215      0.00013
    199       1.9224      0.00013
    200       2.1138      0.00002
    201       2.1139      0.00002
    202       2.1139      0.00002
    203       2.1139      0.00002
    204       2.7186      0.00000
    205       2.7186      0.00000
    206       2.7186      0.00000
    207       2.7186      0.00000
    208       2.9751      0.00000
    209       3.3182      0.00000
    210       3.3280      0.00000
    211       3.5181      0.00000
    212       3.5185      0.00000
    213       3.6038      0.00000
    214       3.7418      0.00000
    215       4.0883      0.00000
    216       4.0883      0.00000
    217       4.0884      0.00000
    218       4.0884      0.00000
    219       5.2795      0.00000
    220       5.4922      0.00000
    221       5.5321      0.00000
    222       5.5391      0.00000
    223       5.8023      0.00000
    224       5.8278      0.00000
    225       5.9944      0.00000
    226       5.9945      0.00000
    227       5.9945      0.00000
    228       5.9947      0.00000
    229       6.9369      0.00000
    230       7.0006      0.00000
    231       7.1527      0.00000
    232       7.2333      0.00000
    233       7.4558      0.00000
    234       7.5194      0.00000
    235       7.5534      0.00000
    236       7.6796      0.00000
    237       7.7131      0.00000
    238       7.7136      0.00000
    239       7.7138      0.00000
    240       7.7139      0.00000
    241       8.2725      0.00000
    242       8.2860      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9671      1.00000
      2      -6.4818      1.00000
      3      -5.6278      1.00000
      4      -5.6278      1.00000
      5      -5.2115      1.00000
      6      -4.4488      1.00000
      7      -4.4488      1.00000
      8      -3.6592      1.00000
      9      -3.6375      1.00000
     10      -3.6375      1.00000
     11      -3.4091      1.00000
     12      -3.4072      1.00000
     13      -3.4062      1.00000
     14      -3.2358      1.00000
     15      -3.2358      1.00000
     16      -3.1125      1.00000
     17      -3.1063      1.00000
     18      -3.1063      1.00000
     19      -3.0719      1.00000
     20      -3.0719      1.00000
     21      -3.0642      1.00000
     22      -3.0642      1.00000
     23      -2.9195      1.00000
     24      -2.8783      1.00000
     25      -2.8751      1.00000
     26      -2.7347      1.00000
     27      -2.7346      1.00000
     28      -2.6968      1.00000
     29      -2.6641      1.00000
     30      -2.6641      1.00000
     31      -2.6479      1.00000
     32      -2.6479      1.00000
     33      -2.6028      1.00000
     34      -2.6028      1.00000
     35      -2.5671      1.00000
     36      -2.5273      1.00000
     37      -2.5109      1.00000
     38      -2.5109      1.00000
     39      -2.4002      1.00000
     40      -2.3357      1.00000
     41      -2.3356      1.00000
     42      -2.3100      1.00000
     43      -2.2026      1.00000
     44      -2.1800      1.00000
     45      -2.1800      1.00000
     46      -2.1643      1.00000
     47      -2.0680      1.00000
     48      -2.0372      1.00000
     49      -2.0372      1.00000
     50      -1.9531      1.00000
     51      -1.9531      1.00000
     52      -1.9488      1.00000
     53      -1.9488      1.00000
     54      -1.8810      1.00000
     55      -1.8013      1.00000
     56      -1.7670      1.00000
     57      -1.7670      1.00000
     58      -1.7624      1.00000
     59      -1.7624      1.00000
     60      -1.7335      1.00000
     61      -1.6587      1.00000
     62      -1.6587      1.00000
     63      -1.6524      1.00000
     64      -1.5984      1.00000
     65      -1.5632      1.00000
     66      -1.5632      1.00000
     67      -1.5313      1.00000
     68      -1.5313      1.00000
     69      -1.5231      1.00000
     70      -1.4668      1.00000
     71      -1.4406      1.00000
     72      -1.3309      1.00000
     73      -1.3309      1.00000
     74      -1.3199      1.00000
     75      -1.3199      1.00000
     76      -1.3198      1.00000
     77      -1.2818      1.00000
     78      -1.2750      1.00000
     79      -1.2750      1.00000
     80      -1.2709      1.00000
     81      -1.2709      1.00000
     82      -1.2107      1.00000
     83      -1.2107      1.00000
     84      -1.1662      1.00000
     85      -1.1468      1.00000
     86      -1.1467      1.00000
     87      -1.1424      1.00000
     88      -1.1424      1.00000
     89      -1.1283      1.00000
     90      -1.1029      1.00000
     91      -1.0655      1.00000
     92      -1.0606      1.00000
     93      -1.0606      1.00000
     94      -1.0309      1.00000
     95      -1.0208      1.00000
     96      -0.9989      1.00000
     97      -0.9979      1.00000
     98      -0.9979      1.00000
     99      -0.9721      1.00000
    100      -0.9721      1.00000
    101      -0.9660      1.00000
    102      -0.9328      1.00000
    103      -0.9302      1.00000
    104      -0.9238      1.00000
    105      -0.9238      1.00000
    106      -0.9219      1.00000
    107      -0.8772      1.00000
    108      -0.8772      1.00000
    109      -0.8609      1.00000
    110      -0.7859      1.00000
    111      -0.7859      1.00000
    112      -0.7829      1.00000
    113      -0.7829      1.00000
    114      -0.7061      1.00000
    115      -0.6759      1.00000
    116      -0.6655      1.00000
    117      -0.6655      1.00000
    118      -0.5939      1.00000
    119      -0.5938      1.00000
    120      -0.5161      1.00000
    121      -0.5160      1.00000
    122      -0.4970      1.00000
    123      -0.4969      1.00000
    124      -0.4883      1.00000
    125      -0.4853      1.00000
    126      -0.4803      1.00000
    127      -0.4803      1.00000
    128      -0.4567      1.00000
    129      -0.4304      1.00000
    130      -0.4304      1.00000
    131      -0.4184      1.00000
    132      -0.3789      1.00000
    133      -0.3483      1.00000
    134      -0.3378      1.00000
    135      -0.3195      1.00000
    136      -0.3195      1.00000
    137      -0.2837      1.00000
    138      -0.2837      1.00000
    139      -0.1981      1.00000
    140      -0.1981      1.00000
    141      -0.1707      0.99999
    142      -0.1405      0.99999
    143      -0.0857      0.99999
    144      -0.0716      0.99998
    145      -0.0716      0.99998
    146      -0.0706      0.99998
    147      -0.0706      0.99998
    148      -0.0447      0.99998
    149      -0.0447      0.99998
    150      -0.0426      0.99998
    151      -0.0250      0.99997
    152       0.0145      0.99996
    153       0.0145      0.99996
    154       0.0297      0.99995
    155       0.0297      0.99995
    156       0.0456      0.99995
    157       0.0535      0.99994
    158       0.0535      0.99994
    159       0.1232      0.99988
    160       0.1232      0.99988
    161       0.1405      0.99986
    162       0.1828      0.99979
    163       0.2222      0.99969
    164       0.2223      0.99969
    165       0.2585      0.99955
    166       0.2919      0.99937
    167       0.2919      0.99937
    168       0.3129      0.99923
    169       0.3292      0.99909
    170       0.3292      0.99909
    171       0.3457      0.99893
    172       0.3797      0.99850
    173       0.3805      0.99848
    174       0.3805      0.99848
    175       0.3816      0.99847
    176       0.3816      0.99847
    177       0.3881      0.99837
    178       0.3881      0.99837
    179       0.3900      0.99833
    180       0.3900      0.99833
    181       0.4142      0.99788
    182       0.4552      0.99681
    183       0.4552      0.99681
    184       0.4689      0.99634
    185       0.4718      0.99623
    186       0.4901      0.99548
    187       0.4956      0.99522
    188       0.4956      0.99522
    189       0.5359      0.99287
    190       0.5616      0.99080
    191       0.5616      0.99080
    192       0.8311      0.87914
    193       0.8314      0.87885
    194       1.0053      0.56029
    195       1.0053      0.56027
    196       1.2757      0.07858
    197       1.2757      0.07858
    198       1.6882      0.00138
    199       2.0011      0.00006
    200       2.0012      0.00006
    201       2.1460      0.00001
    202       2.5495      0.00000
    203       2.5496      0.00000
    204       2.5546      0.00000
    205       2.5559      0.00000
    206       2.7287      0.00000
    207       2.7287      0.00000
    208       2.7595      0.00000
    209       2.9768      0.00000
    210       3.4283      0.00000
    211       3.7475      0.00000
    212       3.7476      0.00000
    213       4.0473      0.00000
    214       4.1882      0.00000
    215       4.2258      0.00000
    216       4.2385      0.00000
    217       4.6137      0.00000
    218       4.7391      0.00000
    219       4.7391      0.00000
    220       4.8186      0.00000
    221       4.8189      0.00000
    222       5.0744      0.00000
    223       5.1458      0.00000
    224       5.6242      0.00000
    225       6.0366      0.00000
    226       6.1211      0.00000
    227       6.3541      0.00000
    228       6.3825      0.00000
    229       6.4100      0.00000
    230       7.0869      0.00000
    231       7.1129      0.00000
    232       7.1133      0.00000
    233       7.1202      0.00000
    234       7.2462      0.00000
    235       7.3053      0.00000
    236       7.7674      0.00000
    237       7.7697      0.00000
    238       7.9587      0.00000
    239       8.0656      0.00000
    240       8.1653      0.00000
    241       8.2726      0.00000
    242       8.3915      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9671      1.00000
      2      -6.2624      1.00000
      3      -6.2624      1.00000
      4      -5.0112      1.00000
      5      -5.0112      1.00000
      6      -4.6696      1.00000
      7      -4.6696      1.00000
      8      -3.6811      1.00000
      9      -3.6811      1.00000
     10      -3.4946      1.00000
     11      -3.4946      1.00000
     12      -3.4088      1.00000
     13      -3.4071      1.00000
     14      -3.4050      1.00000
     15      -3.3163      1.00000
     16      -3.1940      1.00000
     17      -3.0296      1.00000
     18      -3.0296      1.00000
     19      -3.0296      1.00000
     20      -3.0296      1.00000
     21      -2.9865      1.00000
     22      -2.9865      1.00000
     23      -2.8772      1.00000
     24      -2.8772      1.00000
     25      -2.8772      1.00000
     26      -2.8772      1.00000
     27      -2.8171      1.00000
     28      -2.7093      1.00000
     29      -2.6594      1.00000
     30      -2.6532      1.00000
     31      -2.6532      1.00000
     32      -2.5392      1.00000
     33      -2.5392      1.00000
     34      -2.5392      1.00000
     35      -2.5392      1.00000
     36      -2.5046      1.00000
     37      -2.5046      1.00000
     38      -2.5046      1.00000
     39      -2.5046      1.00000
     40      -2.2713      1.00000
     41      -2.2713      1.00000
     42      -2.2338      1.00000
     43      -2.1942      1.00000
     44      -2.1942      1.00000
     45      -2.1942      1.00000
     46      -2.1942      1.00000
     47      -2.0669      1.00000
     48      -2.0669      1.00000
     49      -2.0268      1.00000
     50      -2.0268      1.00000
     51      -2.0268      1.00000
     52      -2.0268      1.00000
     53      -1.8863      1.00000
     54      -1.8863      1.00000
     55      -1.7782      1.00000
     56      -1.7782      1.00000
     57      -1.7648      1.00000
     58      -1.7648      1.00000
     59      -1.7186      1.00000
     60      -1.7186      1.00000
     61      -1.7186      1.00000
     62      -1.7186      1.00000
     63      -1.6149      1.00000
     64      -1.6149      1.00000
     65      -1.5091      1.00000
     66      -1.4986      1.00000
     67      -1.4986      1.00000
     68      -1.4945      1.00000
     69      -1.4945      1.00000
     70      -1.4226      1.00000
     71      -1.4226      1.00000
     72      -1.4226      1.00000
     73      -1.4226      1.00000
     74      -1.3802      1.00000
     75      -1.3802      1.00000
     76      -1.3620      1.00000
     77      -1.3620      1.00000
     78      -1.3208      1.00000
     79      -1.3020      1.00000
     80      -1.3020      1.00000
     81      -1.3019      1.00000
     82      -1.3019      1.00000
     83      -1.1991      1.00000
     84      -1.1991      1.00000
     85      -1.1743      1.00000
     86      -1.1743      1.00000
     87      -1.1369      1.00000
     88      -1.1369      1.00000
     89      -1.1111      1.00000
     90      -1.1111      1.00000
     91      -1.1028      1.00000
     92      -1.0429      1.00000
     93      -1.0429      1.00000
     94      -1.0429      1.00000
     95      -1.0429      1.00000
     96      -0.9867      1.00000
     97      -0.9867      1.00000
     98      -0.9007      1.00000
     99      -0.9007      1.00000
    100      -0.9002      1.00000
    101      -0.9002      1.00000
    102      -0.9002      1.00000
    103      -0.9002      1.00000
    104      -0.8820      1.00000
    105      -0.8548      1.00000
    106      -0.8548      1.00000
    107      -0.8287      1.00000
    108      -0.8287      1.00000
    109      -0.7363      1.00000
    110      -0.7363      1.00000
    111      -0.6788      1.00000
    112      -0.6788      1.00000
    113      -0.6788      1.00000
    114      -0.6788      1.00000
    115      -0.6760      1.00000
    116      -0.6760      1.00000
    117      -0.6020      1.00000
    118      -0.6020      1.00000
    119      -0.5768      1.00000
    120      -0.5768      1.00000
    121      -0.5767      1.00000
    122      -0.5767      1.00000
    123      -0.5434      1.00000
    124      -0.5268      1.00000
    125      -0.5266      1.00000
    126      -0.5245      1.00000
    127      -0.5245      1.00000
    128      -0.5157      1.00000
    129      -0.4659      1.00000
    130      -0.4659      1.00000
    131      -0.4440      1.00000
    132      -0.4438      1.00000
    133      -0.4068      1.00000
    134      -0.4068      1.00000
    135      -0.4068      1.00000
    136      -0.4068      1.00000
    137      -0.2952      1.00000
    138      -0.2951      1.00000
    139      -0.2086      1.00000
    140      -0.2086      1.00000
    141      -0.1776      0.99999
    142      -0.1775      0.99999
    143      -0.0549      0.99998
    144      -0.0549      0.99998
    145      -0.0549      0.99998
    146      -0.0549      0.99998
    147      -0.0392      0.99998
    148      -0.0392      0.99998
    149       0.0117      0.99996
    150       0.0117      0.99996
    151       0.0117      0.99996
    152       0.0117      0.99996
    153       0.0496      0.99994
    154       0.0496      0.99994
    155       0.0973      0.99991
    156       0.0973      0.99991
    157       0.1085      0.99990
    158       0.1112      0.99990
    159       0.1112      0.99990
    160       0.1112      0.99990
    161       0.1112      0.99990
    162       0.1260      0.99988
    163       0.2017      0.99975
    164       0.2017      0.99975
    165       0.2888      0.99939
    166       0.2888      0.99939
    167       0.3226      0.99915
    168       0.3226      0.99915
    169       0.3228      0.99915
    170       0.3228      0.99915
    171       0.3228      0.99915
    172       0.3228      0.99915
    173       0.3520      0.99886
    174       0.3667      0.99868
    175       0.3667      0.99868
    176       0.3747      0.99857
    177       0.3747      0.99857
    178       0.4291      0.99754
    179       0.4529      0.99688
    180       0.4529      0.99688
    181       0.4529      0.99688
    182       0.4529      0.99688
    183       0.4578      0.99672
    184       0.4655      0.99646
    185       0.4656      0.99646
    186       0.4727      0.99620
    187       0.4729      0.99619
    188       0.5142      0.99425
    189       0.5401      0.99257
    190       0.5401      0.99257
    191       0.5401      0.99257
    192       0.5401      0.99257
    193       0.6601      0.97574
    194       0.6664      0.97420
    195       1.4387      0.01643
    196       1.4388      0.01642
    197       1.8509      0.00027
    198       1.9215      0.00013
    199       1.9224      0.00013
    200       2.1138      0.00002
    201       2.1138      0.00002
    202       2.1138      0.00002
    203       2.1139      0.00002
    204       2.7186      0.00000
    205       2.7186      0.00000
    206       2.7186      0.00000
    207       2.7186      0.00000
    208       2.9751      0.00000
    209       3.3182      0.00000
    210       3.3280      0.00000
    211       3.5181      0.00000
    212       3.5185      0.00000
    213       3.6038      0.00000
    214       3.7418      0.00000
    215       4.0883      0.00000
    216       4.0883      0.00000
    217       4.0883      0.00000
    218       4.0884      0.00000
    219       5.2791      0.00000
    220       5.4925      0.00000
    221       5.5321      0.00000
    222       5.5392      0.00000
    223       5.8022      0.00000
    224       5.8280      0.00000
    225       5.9944      0.00000
    226       5.9945      0.00000
    227       5.9945      0.00000
    228       5.9947      0.00000
    229       6.9368      0.00000
    230       6.9998      0.00000
    231       7.1527      0.00000
    232       7.2334      0.00000
    233       7.4559      0.00000
    234       7.5194      0.00000
    235       7.5534      0.00000
    236       7.6802      0.00000
    237       7.7131      0.00000
    238       7.7136      0.00000
    239       7.7138      0.00000
    240       7.7139      0.00000
    241       8.2725      0.00000
    242       8.3311      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9677      1.00000
      2      -7.2066      1.00000
      3      -5.8879      1.00000
      4      -4.1770      1.00000
      5      -4.0666      1.00000
      6      -4.0666      1.00000
      7      -4.0666      1.00000
      8      -4.0666      1.00000
      9      -4.0666      1.00000
     10      -4.0666      1.00000
     11      -3.4104      1.00000
     12      -3.4063      1.00000
     13      -3.4062      1.00000
     14      -3.2742      1.00000
     15      -3.2742      1.00000
     16      -3.2742      1.00000
     17      -3.2741      1.00000
     18      -3.2741      1.00000
     19      -3.2741      1.00000
     20      -3.2561      1.00000
     21      -2.4867      1.00000
     22      -2.4867      1.00000
     23      -2.4867      1.00000
     24      -2.4867      1.00000
     25      -2.4867      1.00000
     26      -2.4867      1.00000
     27      -2.0191      1.00000
     28      -2.0191      1.00000
     29      -2.0191      1.00000
     30      -2.0191      1.00000
     31      -2.0191      1.00000
     32      -2.0191      1.00000
     33      -1.8363      1.00000
     34      -1.8363      1.00000
     35      -1.8301      1.00000
     36      -1.8301      1.00000
     37      -1.8301      1.00000
     38      -1.8301      1.00000
     39      -1.8037      1.00000
     40      -1.8037      1.00000
     41      -1.8037      1.00000
     42      -1.8037      1.00000
     43      -1.8037      1.00000
     44      -1.8037      1.00000
     45      -1.7642      1.00000
     46      -1.7642      1.00000
     47      -1.7642      1.00000
     48      -1.7642      1.00000
     49      -1.5158      1.00000
     50      -1.5158      1.00000
     51      -1.4629      1.00000
     52      -1.4629      1.00000
     53      -1.4629      1.00000
     54      -1.4629      1.00000
     55      -1.4629      1.00000
     56      -1.4629      1.00000
     57      -1.3592      1.00000
     58      -1.3592      1.00000
     59      -1.0548      1.00000
     60      -1.0548      1.00000
     61      -1.0548      1.00000
     62      -1.0548      1.00000
     63      -1.0548      1.00000
     64      -1.0548      1.00000
     65      -0.8824      1.00000
     66      -0.8824      1.00000
     67      -0.8824      1.00000
     68      -0.8824      1.00000
     69      -0.7890      1.00000
     70      -0.7890      1.00000
     71      -0.7890      1.00000
     72      -0.7890      1.00000
     73      -0.7890      1.00000
     74      -0.7890      1.00000
     75      -0.7567      1.00000
     76      -0.6561      1.00000
     77      -0.5886      1.00000
     78      -0.5886      1.00000
     79      -0.4983      1.00000
     80      -0.4983      1.00000
     81      -0.4983      1.00000
     82      -0.4983      1.00000
     83      -0.4983      1.00000
     84      -0.4983      1.00000
     85      -0.4856      1.00000
     86      -0.4856      1.00000
     87      -0.4572      1.00000
     88      -0.4572      1.00000
     89      -0.4572      1.00000
     90      -0.4572      1.00000
     91      -0.4193      1.00000
     92      -0.3999      1.00000
     93      -0.3999      1.00000
     94      -0.3999      1.00000
     95      -0.3999      1.00000
     96      -0.3387      1.00000
     97      -0.3387      1.00000
     98      -0.3387      1.00000
     99      -0.3387      1.00000
    100      -0.3387      1.00000
    101      -0.3387      1.00000
    102      -0.3217      1.00000
    103      -0.3217      1.00000
    104      -0.3142      1.00000
    105      -0.3142      1.00000
    106      -0.3142      1.00000
    107      -0.3141      1.00000
    108      -0.3141      1.00000
    109      -0.3141      1.00000
    110      -0.2474      1.00000
    111      -0.2474      1.00000
    112      -0.0724      0.99998
    113      -0.0724      0.99998
    114      -0.0724      0.99998
    115      -0.0724      0.99998
    116      -0.0723      0.99998
    117      -0.0723      0.99998
    118       0.1128      0.99990
    119       0.1129      0.99990
    120       0.1129      0.99990
    121       0.1129      0.99990
    122       0.1129      0.99990
    123       0.1129      0.99990
    124       0.1378      0.99987
    125       0.1378      0.99987
    126       0.1378      0.99987
    127       0.1378      0.99987
    128       0.1378      0.99987
    129       0.1378      0.99987
    130       0.2249      0.99968
    131       0.2249      0.99968
    132       0.4361      0.99736
    133       0.4361      0.99736
    134       0.4466      0.99707
    135       0.4466      0.99707
    136       0.4466      0.99707
    137       0.4466      0.99707
    138       0.5715      0.98985
    139       0.5715      0.98985
    140       0.5715      0.98985
    141       0.5715      0.98985
    142       0.5716      0.98985
    143       0.5716      0.98985
    144       0.5954      0.98714
    145       0.5954      0.98714
    146       0.6479      0.97847
    147       0.7326      0.95116
    148       0.7326      0.95114
    149       0.7327      0.95114
    150       0.7327      0.95113
    151       0.7327      0.95113
    152       0.7327      0.95112
    153       0.7996      0.90880
    154       0.7996      0.90880
    155       0.7996      0.90880
    156       0.7996      0.90880
    157       0.7996      0.90880
    158       0.7996      0.90880
    159       0.8555      0.85077
    160       0.8555      0.85071
    161       0.8555      0.85071
    162       0.8555      0.85067
    163       0.8555      0.85067
    164       0.8556      0.85065
    165       0.9139      0.76071
    166       0.9139      0.76070
    167       0.9139      0.76069
    168       0.9139      0.76068
    169       0.9139      0.76068
    170       0.9139      0.76068
    171       0.9398      0.71046
    172       0.9398      0.71045
    173       0.9592      0.66886
    174       0.9592      0.66885
    175       0.9592      0.66885
    176       0.9592      0.66884
    177       0.9592      0.66883
    178       0.9592      0.66883
    179       0.9656      0.65463
    180       0.9656      0.65463
    181       1.0101      0.54841
    182       1.0101      0.54840
    183       1.0101      0.54840
    184       1.0101      0.54840
    185       1.0101      0.54838
    186       1.0101      0.54838
    187       1.0799      0.37676
    188       1.0799      0.37674
    189       1.0842      0.36670
    190       1.0842      0.36670
    191       1.0842      0.36668
    192       1.0842      0.36668
    193       1.1727      0.19276
    194       1.1727      0.19276
    195       1.2323      0.11637
    196       1.2323      0.11637
    197       1.2323      0.11637
    198       1.2323      0.11637
    199       1.2323      0.11636
    200       1.2323      0.11636
    201       1.4138      0.02098
    202       2.0925      0.00002
    203       2.0928      0.00002
    204       2.0928      0.00002
    205       2.0930      0.00002
    206       2.0930      0.00002
    207       2.0931      0.00002
    208       4.3078      0.00000
    209       4.3081      0.00000
    210       4.3081      0.00000
    211       4.3100      0.00000
    212       4.3100      0.00000
    213       4.3106      0.00000
    214       4.4377      0.00000
    215       5.1201      0.00000
    216       6.0991      0.00000
    217       6.0991      0.00000
    218       6.3332      0.00000
    219       6.3332      0.00000
    220       6.3332      0.00000
    221       6.3332      0.00000
    222       6.4568      0.00000
    223       6.5250      0.00000
    224       6.5251      0.00000
    225       6.5279      0.00000
    226       6.5280      0.00000
    227       6.5532      0.00000
    228       6.6674      0.00000
    229       7.0658      0.00000
    230       7.0658      0.00000
    231       7.0658      0.00000
    232       7.0658      0.00000
    233       7.5000      0.00000
    234       7.5004      0.00000
    235       7.8998      0.00000
    236       7.9000      0.00000
    237       7.9862      0.00000
    238       8.0145      0.00000
    239       8.0363      0.00000
    240       8.0368      0.00000
    241       8.0593      0.00000
    242       8.1889      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9674      1.00000
      2      -6.9742      1.00000
      3      -5.6657      1.00000
      4      -5.2590      1.00000
      5      -4.5133      1.00000
      6      -4.5133      1.00000
      7      -4.1183      1.00000
      8      -3.9696      1.00000
      9      -3.5284      1.00000
     10      -3.5284      1.00000
     11      -3.4153      1.00000
     12      -3.4153      1.00000
     13      -3.4099      1.00000
     14      -3.4073      1.00000
     15      -3.4059      1.00000
     16      -3.1701      1.00000
     17      -3.0797      1.00000
     18      -2.9082      1.00000
     19      -2.9082      1.00000
     20      -2.8880      1.00000
     21      -2.7493      1.00000
     22      -2.4645      1.00000
     23      -2.4645      1.00000
     24      -2.4405      1.00000
     25      -2.3849      1.00000
     26      -2.3849      1.00000
     27      -2.1747      1.00000
     28      -2.1747      1.00000
     29      -2.1655      1.00000
     30      -2.1270      1.00000
     31      -2.1270      1.00000
     32      -2.1101      1.00000
     33      -2.0318      1.00000
     34      -2.0209      1.00000
     35      -2.0209      1.00000
     36      -1.9078      1.00000
     37      -1.9078      1.00000
     38      -1.8990      1.00000
     39      -1.8990      1.00000
     40      -1.8294      1.00000
     41      -1.8294      1.00000
     42      -1.7681      1.00000
     43      -1.7681      1.00000
     44      -1.6506      1.00000
     45      -1.6206      1.00000
     46      -1.6206      1.00000
     47      -1.6101      1.00000
     48      -1.6101      1.00000
     49      -1.5392      1.00000
     50      -1.5360      1.00000
     51      -1.5360      1.00000
     52      -1.4579      1.00000
     53      -1.4579      1.00000
     54      -1.3521      1.00000
     55      -1.3521      1.00000
     56      -1.3280      1.00000
     57      -1.3280      1.00000
     58      -1.2116      1.00000
     59      -1.1757      1.00000
     60      -1.1757      1.00000
     61      -1.1089      1.00000
     62      -1.1089      1.00000
     63      -1.1065      1.00000
     64      -1.0376      1.00000
     65      -0.9472      1.00000
     66      -0.9472      1.00000
     67      -0.8888      1.00000
     68      -0.8888      1.00000
     69      -0.8784      1.00000
     70      -0.8784      1.00000
     71      -0.8742      1.00000
     72      -0.7787      1.00000
     73      -0.7702      1.00000
     74      -0.7476      1.00000
     75      -0.7476      1.00000
     76      -0.6882      1.00000
     77      -0.6736      1.00000
     78      -0.6025      1.00000
     79      -0.5838      1.00000
     80      -0.5838      1.00000
     81      -0.5601      1.00000
     82      -0.5601      1.00000
     83      -0.5305      1.00000
     84      -0.5305      1.00000
     85      -0.4932      1.00000
     86      -0.4893      1.00000
     87      -0.4863      1.00000
     88      -0.4733      1.00000
     89      -0.4733      1.00000
     90      -0.4660      1.00000
     91      -0.4499      1.00000
     92      -0.4499      1.00000
     93      -0.4326      1.00000
     94      -0.4314      1.00000
     95      -0.4314      1.00000
     96      -0.4284      1.00000
     97      -0.4121      1.00000
     98      -0.3961      1.00000
     99      -0.3834      1.00000
    100      -0.3834      1.00000
    101      -0.3421      1.00000
    102      -0.3421      1.00000
    103      -0.3216      1.00000
    104      -0.3216      1.00000
    105      -0.3060      1.00000
    106      -0.2553      1.00000
    107      -0.2553      1.00000
    108      -0.2538      1.00000
    109      -0.2538      1.00000
    110      -0.2525      1.00000
    111      -0.2394      1.00000
    112      -0.2391      1.00000
    113      -0.2359      1.00000
    114      -0.1589      0.99999
    115      -0.1589      0.99999
    116      -0.1569      0.99999
    117      -0.0937      0.99999
    118       0.0186      0.99996
    119       0.0186      0.99996
    120       0.0718      0.99993
    121       0.0939      0.99991
    122       0.0939      0.99991
    123       0.1103      0.99990
    124       0.1425      0.99986
    125       0.1425      0.99986
    126       0.1714      0.99981
    127       0.1714      0.99981
    128       0.2387      0.99963
    129       0.2756      0.99947
    130       0.2899      0.99939
    131       0.2899      0.99939
    132       0.2953      0.99935
    133       0.3239      0.99914
    134       0.3240      0.99914
    135       0.3614      0.99875
    136       0.3847      0.99842
    137       0.4322      0.99746
    138       0.4747      0.99612
    139       0.4747      0.99612
    140       0.4768      0.99604
    141       0.4768      0.99604
    142       0.5404      0.99254
    143       0.5573      0.99118
    144       0.5573      0.99118
    145       0.5806      0.98889
    146       0.5872      0.98814
    147       0.5887      0.98797
    148       0.6029      0.98616
    149       0.6405      0.97998
    150       0.6405      0.97998
    151       0.6746      0.97207
    152       0.6746      0.97207
    153       0.6915      0.96708
    154       0.7324      0.95125
    155       0.7628      0.93504
    156       0.7628      0.93504
    157       0.7636      0.93460
    158       0.7727      0.92877
    159       0.7727      0.92876
    160       0.8448      0.86384
    161       0.8448      0.86384
    162       0.8656      0.83746
    163       0.8656      0.83745
    164       0.8773      0.82094
    165       0.9380      0.71417
    166       0.9380      0.71416
    167       0.9449      0.69977
    168       0.9449      0.69975
    169       0.9483      0.69261
    170       0.9639      0.65842
    171       1.0112      0.54574
    172       1.0112      0.54572
    173       1.0247      0.51206
    174       1.0247      0.51204
    175       1.0325      0.49262
    176       1.0623      0.41876
    177       1.0623      0.41875
    178       1.0891      0.35524
    179       1.0987      0.33374
    180       1.0987      0.33372
    181       1.1261      0.27582
    182       1.1261      0.27581
    183       1.1573      0.21800
    184       1.1573      0.21800
    185       1.1779      0.18493
    186       1.2052      0.14718
    187       1.2098      0.14156
    188       1.2121      0.13879
    189       1.2320      0.11664
    190       1.2320      0.11663
    191       1.2557      0.09438
    192       1.2557      0.09438
    193       1.2832      0.07330
    194       1.3325      0.04610
    195       1.4882      0.01008
    196       1.4883      0.01008
    197       1.4931      0.00960
    198       1.4936      0.00956
    199       1.7100      0.00111
    200       1.7100      0.00111
    201       1.8788      0.00020
    202       1.9276      0.00013
    203       1.9277      0.00013
    204       2.3032      0.00000
    205       2.8421      0.00000
    206       2.8421      0.00000
    207       3.0250      0.00000
    208       3.2087      0.00000
    209       3.9036      0.00000
    210       3.9040      0.00000
    211       4.1821      0.00000
    212       4.1821      0.00000
    213       4.6803      0.00000
    214       4.8948      0.00000
    215       4.8948      0.00000
    216       4.9219      0.00000
    217       5.0834      0.00000
    218       5.0835      0.00000
    219       5.0941      0.00000
    220       5.3098      0.00000
    221       5.8841      0.00000
    222       5.8902      0.00000
    223       6.0065      0.00000
    224       6.0065      0.00000
    225       6.5085      0.00000
    226       6.7318      0.00000
    227       6.7319      0.00000
    228       6.7980      0.00000
    229       6.8506      0.00000
    230       7.2888      0.00000
    231       7.3795      0.00000
    232       7.4661      0.00000
    233       7.5367      0.00000
    234       7.5492      0.00000
    235       7.5914      0.00000
    236       7.6870      0.00000
    237       8.0272      0.00000
    238       8.0485      0.00000
    239       8.0485      0.00000
    240       8.1182      0.00000
    241       8.3416      0.00000
    242       8.4769      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9672      1.00000
      2      -6.2983      1.00000
      3      -6.2983      1.00000
      4      -5.0314      1.00000
      5      -5.0314      1.00000
      6      -4.6707      1.00000
      7      -4.6707      1.00000
      8      -3.6187      1.00000
      9      -3.6187      1.00000
     10      -3.4093      1.00000
     11      -3.4076      1.00000
     12      -3.4050      1.00000
     13      -3.4040      1.00000
     14      -3.4039      1.00000
     15      -2.9030      1.00000
     16      -2.8272      1.00000
     17      -2.7149      1.00000
     18      -2.7149      1.00000
     19      -2.7149      1.00000
     20      -2.7149      1.00000
     21      -2.6121      1.00000
     22      -2.6121      1.00000
     23      -2.5161      1.00000
     24      -2.5161      1.00000
     25      -2.5161      1.00000
     26      -2.5161      1.00000
     27      -2.4194      1.00000
     28      -2.4194      1.00000
     29      -2.2972      1.00000
     30      -2.2892      1.00000
     31      -2.1686      1.00000
     32      -2.1543      1.00000
     33      -2.1543      1.00000
     34      -2.1542      1.00000
     35      -2.1542      1.00000
     36      -1.9279      1.00000
     37      -1.9279      1.00000
     38      -1.9279      1.00000
     39      -1.9279      1.00000
     40      -1.7692      1.00000
     41      -1.7692      1.00000
     42      -1.7192      1.00000
     43      -1.7192      1.00000
     44      -1.7192      1.00000
     45      -1.7192      1.00000
     46      -1.7186      1.00000
     47      -1.4739      1.00000
     48      -1.4739      1.00000
     49      -1.4739      1.00000
     50      -1.4739      1.00000
     51      -1.4660      1.00000
     52      -1.4660      1.00000
     53      -1.2872      1.00000
     54      -1.2872      1.00000
     55      -1.2746      1.00000
     56      -1.2746      1.00000
     57      -1.2452      1.00000
     58      -1.2452      1.00000
     59      -1.2452      1.00000
     60      -1.2452      1.00000
     61      -1.1923      1.00000
     62      -1.1923      1.00000
     63      -1.0358      1.00000
     64      -0.9745      1.00000
     65      -0.9745      1.00000
     66      -0.9354      1.00000
     67      -0.9354      1.00000
     68      -0.9258      1.00000
     69      -0.9257      1.00000
     70      -0.8794      1.00000
     71      -0.8794      1.00000
     72      -0.8391      1.00000
     73      -0.8391      1.00000
     74      -0.8391      1.00000
     75      -0.8391      1.00000
     76      -0.8041      1.00000
     77      -0.8041      1.00000
     78      -0.7341      1.00000
     79      -0.7341      1.00000
     80      -0.7341      1.00000
     81      -0.7341      1.00000
     82      -0.7263      1.00000
     83      -0.5767      1.00000
     84      -0.5767      1.00000
     85      -0.5736      1.00000
     86      -0.5736      1.00000
     87      -0.5713      1.00000
     88      -0.5713      1.00000
     89      -0.4935      1.00000
     90      -0.4935      1.00000
     91      -0.4720      1.00000
     92      -0.4720      1.00000
     93      -0.4720      1.00000
     94      -0.4720      1.00000
     95      -0.4621      1.00000
     96      -0.3506      1.00000
     97      -0.3222      1.00000
     98      -0.3222      1.00000
     99      -0.3222      1.00000
    100      -0.3222      1.00000
    101      -0.2597      1.00000
    102      -0.2597      1.00000
    103      -0.2584      1.00000
    104      -0.2584      1.00000
    105      -0.2307      1.00000
    106      -0.2307      1.00000
    107      -0.1868      0.99999
    108      -0.1868      0.99999
    109      -0.1519      0.99999
    110      -0.1519      0.99999
    111      -0.1424      0.99999
    112      -0.1424      0.99999
    113      -0.1424      0.99999
    114      -0.1424      0.99999
    115      -0.0310      0.99998
    116      -0.0310      0.99998
    117      -0.0310      0.99998
    118      -0.0310      0.99998
    119      -0.0244      0.99997
    120      -0.0244      0.99997
    121       0.0140      0.99996
    122       0.0142      0.99996
    123       0.0342      0.99995
    124       0.0903      0.99992
    125       0.0903      0.99992
    126       0.0944      0.99991
    127       0.1171      0.99989
    128       0.1173      0.99989
    129       0.1362      0.99987
    130       0.1362      0.99987
    131       0.1843      0.99979
    132       0.1843      0.99979
    133       0.1843      0.99979
    134       0.1843      0.99979
    135       0.2053      0.99974
    136       0.2053      0.99974
    137       0.3540      0.99884
    138       0.3540      0.99884
    139       0.4200      0.99775
    140       0.4200      0.99775
    141       0.4396      0.99727
    142       0.4397      0.99726
    143       0.5712      0.98988
    144       0.5712      0.98988
    145       0.5712      0.98988
    146       0.5712      0.98988
    147       0.6050      0.98587
    148       0.6050      0.98587
    149       0.6485      0.97833
    150       0.6485      0.97833
    151       0.7081      0.96136
    152       0.7081      0.96135
    153       0.7081      0.96135
    154       0.7081      0.96135
    155       0.7526      0.94101
    156       0.7868      0.91888
    157       0.7868      0.91887
    158       0.7868      0.91887
    159       0.7868      0.91886
    160       0.7895      0.91686
    161       0.8251      0.88536
    162       0.8251      0.88536
    163       0.8570      0.84880
    164       0.8570      0.84879
    165       0.9574      0.67286
    166       0.9574      0.67285
    167       0.9758      0.63120
    168       0.9758      0.63118
    169       1.0331      0.49112
    170       1.0331      0.49110
    171       1.0482      0.45351
    172       1.0485      0.45265
    173       1.0485      0.45263
    174       1.0485      0.45262
    175       1.0485      0.45260
    176       1.0660      0.40974
    177       1.0664      0.40894
    178       1.0807      0.37476
    179       1.1174      0.29334
    180       1.1175      0.29333
    181       1.1901      0.16724
    182       1.1901      0.16724
    183       1.1952      0.16018
    184       1.1960      0.15918
    185       1.1960      0.15917
    186       1.1960      0.15916
    187       1.1960      0.15915
    188       1.2850      0.07211
    189       1.3224      0.05073
    190       1.3224      0.05073
    191       1.3224      0.05073
    192       1.3225      0.05073
    193       1.4040      0.02310
    194       1.4250      0.01880
    195       1.9213      0.00013
    196       1.9214      0.00013
    197       1.9870      0.00007
    198       2.2772      0.00000
    199       2.2780      0.00000
    200       2.5903      0.00000
    201       2.5903      0.00000
    202       2.5903      0.00000
    203       2.5903      0.00000
    204       3.0739      0.00000
    205       3.0739      0.00000
    206       3.0739      0.00000
    207       3.0739      0.00000
    208       3.1958      0.00000
    209       3.5064      0.00000
    210       3.5170      0.00000
    211       3.7824      0.00000
    212       3.7830      0.00000
    213       3.8229      0.00000
    214       3.8256      0.00000
    215       4.2914      0.00000
    216       4.2914      0.00000
    217       4.2914      0.00000
    218       4.2915      0.00000
    219       5.2972      0.00000
    220       5.5135      0.00000
    221       5.6723      0.00000
    222       5.6760      0.00000
    223       5.8607      0.00000
    224       5.8900      0.00000
    225       6.1394      0.00000
    226       6.1395      0.00000
    227       6.1396      0.00000
    228       6.1397      0.00000
    229       7.0243      0.00000
    230       7.1780      0.00000
    231       7.2590      0.00000
    232       7.2722      0.00000
    233       7.5111      0.00000
    234       7.5759      0.00000
    235       7.7173      0.00000
    236       7.7432      0.00000
    237       7.9431      0.00000
    238       7.9438      0.00000
    239       7.9441      0.00000
    240       7.9442      0.00000
    241       8.3837      0.00000
    242       8.4269      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9674      1.00000
      2      -6.9742      1.00000
      3      -5.6657      1.00000
      4      -5.2590      1.00000
      5      -4.5133      1.00000
      6      -4.5133      1.00000
      7      -4.1183      1.00000
      8      -3.9696      1.00000
      9      -3.5284      1.00000
     10      -3.5284      1.00000
     11      -3.4153      1.00000
     12      -3.4153      1.00000
     13      -3.4099      1.00000
     14      -3.4073      1.00000
     15      -3.4059      1.00000
     16      -3.1701      1.00000
     17      -3.0797      1.00000
     18      -2.9082      1.00000
     19      -2.9082      1.00000
     20      -2.8880      1.00000
     21      -2.7493      1.00000
     22      -2.4645      1.00000
     23      -2.4645      1.00000
     24      -2.4405      1.00000
     25      -2.3849      1.00000
     26      -2.3849      1.00000
     27      -2.1747      1.00000
     28      -2.1747      1.00000
     29      -2.1655      1.00000
     30      -2.1270      1.00000
     31      -2.1270      1.00000
     32      -2.1101      1.00000
     33      -2.0318      1.00000
     34      -2.0209      1.00000
     35      -2.0209      1.00000
     36      -1.9078      1.00000
     37      -1.9078      1.00000
     38      -1.8990      1.00000
     39      -1.8990      1.00000
     40      -1.8294      1.00000
     41      -1.8294      1.00000
     42      -1.7681      1.00000
     43      -1.7681      1.00000
     44      -1.6506      1.00000
     45      -1.6206      1.00000
     46      -1.6206      1.00000
     47      -1.6101      1.00000
     48      -1.6101      1.00000
     49      -1.5392      1.00000
     50      -1.5360      1.00000
     51      -1.5360      1.00000
     52      -1.4579      1.00000
     53      -1.4579      1.00000
     54      -1.3521      1.00000
     55      -1.3521      1.00000
     56      -1.3280      1.00000
     57      -1.3280      1.00000
     58      -1.2116      1.00000
     59      -1.1757      1.00000
     60      -1.1757      1.00000
     61      -1.1089      1.00000
     62      -1.1089      1.00000
     63      -1.1065      1.00000
     64      -1.0376      1.00000
     65      -0.9472      1.00000
     66      -0.9472      1.00000
     67      -0.8888      1.00000
     68      -0.8888      1.00000
     69      -0.8784      1.00000
     70      -0.8784      1.00000
     71      -0.8742      1.00000
     72      -0.7787      1.00000
     73      -0.7702      1.00000
     74      -0.7476      1.00000
     75      -0.7476      1.00000
     76      -0.6882      1.00000
     77      -0.6736      1.00000
     78      -0.6025      1.00000
     79      -0.5838      1.00000
     80      -0.5838      1.00000
     81      -0.5601      1.00000
     82      -0.5601      1.00000
     83      -0.5305      1.00000
     84      -0.5305      1.00000
     85      -0.4932      1.00000
     86      -0.4893      1.00000
     87      -0.4863      1.00000
     88      -0.4733      1.00000
     89      -0.4733      1.00000
     90      -0.4660      1.00000
     91      -0.4499      1.00000
     92      -0.4499      1.00000
     93      -0.4326      1.00000
     94      -0.4314      1.00000
     95      -0.4314      1.00000
     96      -0.4284      1.00000
     97      -0.4121      1.00000
     98      -0.3961      1.00000
     99      -0.3834      1.00000
    100      -0.3834      1.00000
    101      -0.3421      1.00000
    102      -0.3421      1.00000
    103      -0.3216      1.00000
    104      -0.3216      1.00000
    105      -0.3060      1.00000
    106      -0.2553      1.00000
    107      -0.2553      1.00000
    108      -0.2538      1.00000
    109      -0.2538      1.00000
    110      -0.2525      1.00000
    111      -0.2394      1.00000
    112      -0.2391      1.00000
    113      -0.2359      1.00000
    114      -0.1589      0.99999
    115      -0.1589      0.99999
    116      -0.1569      0.99999
    117      -0.0937      0.99999
    118       0.0186      0.99996
    119       0.0186      0.99996
    120       0.0718      0.99993
    121       0.0939      0.99991
    122       0.0939      0.99991
    123       0.1103      0.99990
    124       0.1425      0.99986
    125       0.1425      0.99986
    126       0.1714      0.99981
    127       0.1714      0.99981
    128       0.2387      0.99963
    129       0.2756      0.99947
    130       0.2899      0.99939
    131       0.2899      0.99939
    132       0.2953      0.99935
    133       0.3239      0.99914
    134       0.3240      0.99914
    135       0.3614      0.99875
    136       0.3847      0.99842
    137       0.4322      0.99746
    138       0.4747      0.99612
    139       0.4747      0.99612
    140       0.4768      0.99604
    141       0.4768      0.99604
    142       0.5404      0.99254
    143       0.5573      0.99118
    144       0.5573      0.99118
    145       0.5806      0.98889
    146       0.5872      0.98814
    147       0.5887      0.98797
    148       0.6029      0.98616
    149       0.6405      0.97998
    150       0.6405      0.97998
    151       0.6746      0.97207
    152       0.6746      0.97207
    153       0.6915      0.96708
    154       0.7324      0.95125
    155       0.7628      0.93504
    156       0.7628      0.93504
    157       0.7636      0.93460
    158       0.7727      0.92877
    159       0.7727      0.92876
    160       0.8448      0.86384
    161       0.8448      0.86384
    162       0.8656      0.83746
    163       0.8656      0.83745
    164       0.8773      0.82094
    165       0.9380      0.71417
    166       0.9380      0.71416
    167       0.9449      0.69977
    168       0.9449      0.69975
    169       0.9483      0.69261
    170       0.9639      0.65842
    171       1.0112      0.54574
    172       1.0112      0.54572
    173       1.0247      0.51205
    174       1.0247      0.51204
    175       1.0325      0.49262
    176       1.0623      0.41876
    177       1.0623      0.41875
    178       1.0891      0.35524
    179       1.0987      0.33374
    180       1.0987      0.33372
    181       1.1261      0.27581
    182       1.1261      0.27581
    183       1.1573      0.21801
    184       1.1573      0.21800
    185       1.1779      0.18493
    186       1.2052      0.14718
    187       1.2098      0.14156
    188       1.2121      0.13879
    189       1.2320      0.11664
    190       1.2320      0.11663
    191       1.2557      0.09438
    192       1.2557      0.09438
    193       1.2832      0.07330
    194       1.3325      0.04610
    195       1.4882      0.01008
    196       1.4883      0.01008
    197       1.4931      0.00960
    198       1.4936      0.00956
    199       1.7100      0.00111
    200       1.7100      0.00111
    201       1.8788      0.00020
    202       1.9276      0.00013
    203       1.9277      0.00013
    204       2.3032      0.00000
    205       2.8421      0.00000
    206       2.8421      0.00000
    207       3.0250      0.00000
    208       3.2087      0.00000
    209       3.9036      0.00000
    210       3.9040      0.00000
    211       4.1821      0.00000
    212       4.1821      0.00000
    213       4.6803      0.00000
    214       4.8948      0.00000
    215       4.8948      0.00000
    216       4.9219      0.00000
    217       5.0834      0.00000
    218       5.0835      0.00000
    219       5.0941      0.00000
    220       5.3098      0.00000
    221       5.8841      0.00000
    222       5.8902      0.00000
    223       6.0065      0.00000
    224       6.0065      0.00000
    225       6.5085      0.00000
    226       6.7318      0.00000
    227       6.7319      0.00000
    228       6.7980      0.00000
    229       6.8506      0.00000
    230       7.2888      0.00000
    231       7.3795      0.00000
    232       7.4661      0.00000
    233       7.5367      0.00000
    234       7.5492      0.00000
    235       7.5914      0.00000
    236       7.6870      0.00000
    237       8.0272      0.00000
    238       8.0485      0.00000
    239       8.0485      0.00000
    240       8.1182      0.00000
    241       8.3418      0.00000
    242       8.5820      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9672      1.00000
      2      -6.5194      1.00000
      3      -5.6558      1.00000
      4      -5.6558      1.00000
      5      -5.2361      1.00000
      6      -4.4496      1.00000
      7      -4.4496      1.00000
      8      -3.5797      1.00000
      9      -3.5464      1.00000
     10      -3.5464      1.00000
     11      -3.4091      1.00000
     12      -3.4072      1.00000
     13      -3.4062      1.00000
     14      -2.9352      1.00000
     15      -2.9352      1.00000
     16      -2.8510      1.00000
     17      -2.8510      1.00000
     18      -2.8471      1.00000
     19      -2.8471      1.00000
     20      -2.7532      1.00000
     21      -2.7431      1.00000
     22      -2.7431      1.00000
     23      -2.6317      1.00000
     24      -2.4890      1.00000
     25      -2.4789      1.00000
     26      -2.3226      1.00000
     27      -2.2822      1.00000
     28      -2.2822      1.00000
     29      -2.2387      1.00000
     30      -2.2387      1.00000
     31      -2.2280      1.00000
     32      -2.2280      1.00000
     33      -2.1497      1.00000
     34      -2.1497      1.00000
     35      -2.1260      1.00000
     36      -2.0436      1.00000
     37      -2.0436      1.00000
     38      -2.0009      1.00000
     39      -1.9906      1.00000
     40      -1.8610      1.00000
     41      -1.7593      1.00000
     42      -1.7593      1.00000
     43      -1.6738      1.00000
     44      -1.6702      1.00000
     45      -1.6541      1.00000
     46      -1.6541      1.00000
     47      -1.5245      1.00000
     48      -1.5245      1.00000
     49      -1.5172      1.00000
     50      -1.3979      1.00000
     51      -1.3979      1.00000
     52      -1.3629      1.00000
     53      -1.3629      1.00000
     54      -1.3078      1.00000
     55      -1.2842      1.00000
     56      -1.2501      1.00000
     57      -1.2442      1.00000
     58      -1.2442      1.00000
     59      -1.1384      1.00000
     60      -1.1384      1.00000
     61      -1.1120      1.00000
     62      -1.1120      1.00000
     63      -1.0852      1.00000
     64      -1.0852      1.00000
     65      -1.0724      1.00000
     66      -0.9649      1.00000
     67      -0.9649      1.00000
     68      -0.9460      1.00000
     69      -0.9309      1.00000
     70      -0.9116      1.00000
     71      -0.8662      1.00000
     72      -0.7511      1.00000
     73      -0.7511      1.00000
     74      -0.7500      1.00000
     75      -0.7499      1.00000
     76      -0.7386      1.00000
     77      -0.7362      1.00000
     78      -0.7086      1.00000
     79      -0.7086      1.00000
     80      -0.6800      1.00000
     81      -0.6800      1.00000
     82      -0.6474      1.00000
     83      -0.6474      1.00000
     84      -0.6237      1.00000
     85      -0.6237      1.00000
     86      -0.5569      1.00000
     87      -0.5569      1.00000
     88      -0.5558      1.00000
     89      -0.5521      1.00000
     90      -0.5512      1.00000
     91      -0.5512      1.00000
     92      -0.5255      1.00000
     93      -0.4834      1.00000
     94      -0.4782      1.00000
     95      -0.4430      1.00000
     96      -0.4080      1.00000
     97      -0.4080      1.00000
     98      -0.3938      1.00000
     99      -0.3680      1.00000
    100      -0.3679      1.00000
    101      -0.3467      1.00000
    102      -0.3343      1.00000
    103      -0.3343      1.00000
    104      -0.3259      1.00000
    105      -0.3022      1.00000
    106      -0.2913      1.00000
    107      -0.2541      1.00000
    108      -0.2134      1.00000
    109      -0.2134      1.00000
    110      -0.2066      1.00000
    111      -0.2066      1.00000
    112      -0.2008      1.00000
    113      -0.2008      1.00000
    114      -0.0713      0.99998
    115      -0.0587      0.99998
    116      -0.0586      0.99998
    117       0.0226      0.99996
    118       0.0287      0.99995
    119       0.0287      0.99995
    120       0.0869      0.99992
    121       0.0897      0.99992
    122       0.0897      0.99992
    123       0.0963      0.99991
    124       0.1145      0.99989
    125       0.1362      0.99987
    126       0.1500      0.99985
    127       0.1500      0.99985
    128       0.1541      0.99984
    129       0.1541      0.99984
    130       0.1638      0.99983
    131       0.1932      0.99977
    132       0.1933      0.99977
    133       0.2557      0.99956
    134       0.2802      0.99944
    135       0.3327      0.99906
    136       0.3327      0.99906
    137       0.4213      0.99772
    138       0.4213      0.99772
    139       0.4420      0.99720
    140       0.4420      0.99720
    141       0.4747      0.99612
    142       0.4812      0.99586
    143       0.5217      0.99381
    144       0.5269      0.99348
    145       0.5269      0.99348
    146       0.5490      0.99188
    147       0.5490      0.99188
    148       0.5986      0.98674
    149       0.6161      0.98424
    150       0.6161      0.98423
    151       0.6315      0.98166
    152       0.6315      0.98166
    153       0.6688      0.97358
    154       0.6704      0.97318
    155       0.6704      0.97317
    156       0.6840      0.96940
    157       0.7025      0.96340
    158       0.7025      0.96339
    159       0.7412      0.94701
    160       0.7412      0.94701
    161       0.7752      0.92712
    162       0.8144      0.89579
    163       0.8720      0.82856
    164       0.8720      0.82852
    165       0.9828      0.61471
    166       0.9828      0.61469
    167       0.9941      0.58776
    168       0.9941      0.58775
    169       0.9951      0.58521
    170       1.0376      0.47977
    171       1.0828      0.36977
    172       1.0829      0.36975
    173       1.0996      0.33157
    174       1.1162      0.29603
    175       1.1162      0.29600
    176       1.1165      0.29522
    177       1.1188      0.29046
    178       1.1188      0.29045
    179       1.1294      0.26919
    180       1.1328      0.26264
    181       1.1480      0.23418
    182       1.1480      0.23416
    183       1.2117      0.13918
    184       1.2273      0.12151
    185       1.2274      0.12151
    186       1.2366      0.11198
    187       1.2366      0.11198
    188       1.2689      0.08362
    189       1.3217      0.05110
    190       1.3324      0.04614
    191       1.3324      0.04614
    192       1.4124      0.02127
    193       1.4128      0.02120
    194       1.6342      0.00236
    195       1.6342      0.00236
    196       1.8081      0.00042
    197       1.8081      0.00042
    198       2.0602      0.00003
    199       2.3387      0.00000
    200       2.3387      0.00000
    201       2.6529      0.00000
    202       2.8753      0.00000
    203       2.8767      0.00000
    204       2.8840      0.00000
    205       2.8841      0.00000
    206       3.0210      0.00000
    207       3.0210      0.00000
    208       3.1430      0.00000
    209       3.1697      0.00000
    210       3.6882      0.00000
    211       3.8737      0.00000
    212       3.8738      0.00000
    213       4.3184      0.00000
    214       4.3962      0.00000
    215       4.4103      0.00000
    216       4.4281      0.00000
    217       4.8455      0.00000
    218       4.9134      0.00000
    219       4.9135      0.00000
    220       5.0149      0.00000
    221       5.0152      0.00000
    222       5.1604      0.00000
    223       5.2508      0.00000
    224       5.6851      0.00000
    225       6.0557      0.00000
    226       6.1378      0.00000
    227       6.4136      0.00000
    228       6.4643      0.00000
    229       6.5344      0.00000
    230       7.1803      0.00000
    231       7.2343      0.00000
    232       7.3585      0.00000
    233       7.4116      0.00000
    234       7.4118      0.00000
    235       7.5263      0.00000
    236       7.9559      0.00000
    237       7.9587      0.00000
    238       8.1019      0.00000
    239       8.1579      0.00000
    240       8.2040      0.00000
    241       8.3369      0.00000
    242       8.5894      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9672      1.00000
      2      -6.5194      1.00000
      3      -5.6558      1.00000
      4      -5.6558      1.00000
      5      -5.2361      1.00000
      6      -4.4496      1.00000
      7      -4.4496      1.00000
      8      -3.5797      1.00000
      9      -3.5464      1.00000
     10      -3.5464      1.00000
     11      -3.4091      1.00000
     12      -3.4072      1.00000
     13      -3.4062      1.00000
     14      -2.9352      1.00000
     15      -2.9352      1.00000
     16      -2.8510      1.00000
     17      -2.8510      1.00000
     18      -2.8471      1.00000
     19      -2.8471      1.00000
     20      -2.7532      1.00000
     21      -2.7431      1.00000
     22      -2.7431      1.00000
     23      -2.6317      1.00000
     24      -2.4890      1.00000
     25      -2.4789      1.00000
     26      -2.3226      1.00000
     27      -2.2822      1.00000
     28      -2.2822      1.00000
     29      -2.2387      1.00000
     30      -2.2387      1.00000
     31      -2.2280      1.00000
     32      -2.2280      1.00000
     33      -2.1497      1.00000
     34      -2.1497      1.00000
     35      -2.1260      1.00000
     36      -2.0436      1.00000
     37      -2.0436      1.00000
     38      -2.0009      1.00000
     39      -1.9906      1.00000
     40      -1.8610      1.00000
     41      -1.7593      1.00000
     42      -1.7593      1.00000
     43      -1.6738      1.00000
     44      -1.6702      1.00000
     45      -1.6541      1.00000
     46      -1.6541      1.00000
     47      -1.5245      1.00000
     48      -1.5245      1.00000
     49      -1.5172      1.00000
     50      -1.3979      1.00000
     51      -1.3979      1.00000
     52      -1.3629      1.00000
     53      -1.3629      1.00000
     54      -1.3078      1.00000
     55      -1.2842      1.00000
     56      -1.2501      1.00000
     57      -1.2442      1.00000
     58      -1.2442      1.00000
     59      -1.1384      1.00000
     60      -1.1384      1.00000
     61      -1.1120      1.00000
     62      -1.1120      1.00000
     63      -1.0852      1.00000
     64      -1.0852      1.00000
     65      -1.0724      1.00000
     66      -0.9649      1.00000
     67      -0.9649      1.00000
     68      -0.9460      1.00000
     69      -0.9309      1.00000
     70      -0.9116      1.00000
     71      -0.8662      1.00000
     72      -0.7511      1.00000
     73      -0.7511      1.00000
     74      -0.7500      1.00000
     75      -0.7499      1.00000
     76      -0.7386      1.00000
     77      -0.7362      1.00000
     78      -0.7086      1.00000
     79      -0.7086      1.00000
     80      -0.6800      1.00000
     81      -0.6800      1.00000
     82      -0.6474      1.00000
     83      -0.6474      1.00000
     84      -0.6237      1.00000
     85      -0.6237      1.00000
     86      -0.5569      1.00000
     87      -0.5569      1.00000
     88      -0.5558      1.00000
     89      -0.5521      1.00000
     90      -0.5512      1.00000
     91      -0.5512      1.00000
     92      -0.5255      1.00000
     93      -0.4834      1.00000
     94      -0.4782      1.00000
     95      -0.4430      1.00000
     96      -0.4080      1.00000
     97      -0.4080      1.00000
     98      -0.3938      1.00000
     99      -0.3680      1.00000
    100      -0.3679      1.00000
    101      -0.3467      1.00000
    102      -0.3343      1.00000
    103      -0.3343      1.00000
    104      -0.3259      1.00000
    105      -0.3022      1.00000
    106      -0.2913      1.00000
    107      -0.2541      1.00000
    108      -0.2134      1.00000
    109      -0.2134      1.00000
    110      -0.2066      1.00000
    111      -0.2066      1.00000
    112      -0.2008      1.00000
    113      -0.2008      1.00000
    114      -0.0713      0.99998
    115      -0.0587      0.99998
    116      -0.0586      0.99998
    117       0.0226      0.99996
    118       0.0287      0.99995
    119       0.0287      0.99995
    120       0.0869      0.99992
    121       0.0897      0.99992
    122       0.0897      0.99992
    123       0.0963      0.99991
    124       0.1145      0.99989
    125       0.1362      0.99987
    126       0.1500      0.99985
    127       0.1500      0.99985
    128       0.1541      0.99984
    129       0.1541      0.99984
    130       0.1638      0.99983
    131       0.1932      0.99977
    132       0.1933      0.99977
    133       0.2557      0.99956
    134       0.2802      0.99944
    135       0.3327      0.99906
    136       0.3327      0.99906
    137       0.4213      0.99772
    138       0.4213      0.99772
    139       0.4420      0.99720
    140       0.4420      0.99720
    141       0.4747      0.99612
    142       0.4812      0.99586
    143       0.5217      0.99381
    144       0.5269      0.99348
    145       0.5269      0.99348
    146       0.5490      0.99188
    147       0.5490      0.99188
    148       0.5986      0.98674
    149       0.6161      0.98424
    150       0.6161      0.98423
    151       0.6315      0.98166
    152       0.6315      0.98166
    153       0.6688      0.97358
    154       0.6704      0.97318
    155       0.6704      0.97317
    156       0.6840      0.96940
    157       0.7025      0.96340
    158       0.7025      0.96339
    159       0.7412      0.94701
    160       0.7412      0.94701
    161       0.7752      0.92712
    162       0.8144      0.89579
    163       0.8720      0.82856
    164       0.8720      0.82852
    165       0.9828      0.61471
    166       0.9828      0.61469
    167       0.9941      0.58776
    168       0.9941      0.58775
    169       0.9951      0.58521
    170       1.0376      0.47977
    171       1.0828      0.36977
    172       1.0829      0.36975
    173       1.0996      0.33157
    174       1.1162      0.29603
    175       1.1162      0.29600
    176       1.1165      0.29522
    177       1.1188      0.29046
    178       1.1189      0.29044
    179       1.1294      0.26918
    180       1.1328      0.26264
    181       1.1480      0.23418
    182       1.1480      0.23416
    183       1.2117      0.13919
    184       1.2273      0.12152
    185       1.2273      0.12151
    186       1.2366      0.11198
    187       1.2366      0.11197
    188       1.2690      0.08361
    189       1.3217      0.05111
    190       1.3324      0.04614
    191       1.3324      0.04614
    192       1.4124      0.02127
    193       1.4128      0.02120
    194       1.6342      0.00236
    195       1.6342      0.00236
    196       1.8081      0.00042
    197       1.8082      0.00042
    198       2.0602      0.00003
    199       2.3387      0.00000
    200       2.3387      0.00000
    201       2.6529      0.00000
    202       2.8753      0.00000
    203       2.8767      0.00000
    204       2.8840      0.00000
    205       2.8841      0.00000
    206       3.0210      0.00000
    207       3.0210      0.00000
    208       3.1430      0.00000
    209       3.1697      0.00000
    210       3.6882      0.00000
    211       3.8737      0.00000
    212       3.8738      0.00000
    213       4.3184      0.00000
    214       4.3962      0.00000
    215       4.4103      0.00000
    216       4.4281      0.00000
    217       4.8455      0.00000
    218       4.9134      0.00000
    219       4.9135      0.00000
    220       5.0149      0.00000
    221       5.0152      0.00000
    222       5.1604      0.00000
    223       5.2508      0.00000
    224       5.6851      0.00000
    225       6.0560      0.00000
    226       6.1377      0.00000
    227       6.4136      0.00000
    228       6.4642      0.00000
    229       6.5344      0.00000
    230       7.1801      0.00000
    231       7.2343      0.00000
    232       7.3584      0.00000
    233       7.4116      0.00000
    234       7.4118      0.00000
    235       7.5263      0.00000
    236       7.9559      0.00000
    237       7.9587      0.00000
    238       8.1022      0.00000
    239       8.1579      0.00000
    240       8.2045      0.00000
    241       8.3168      0.00000
    242       8.5681      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9674      1.00000
      2      -6.9742      1.00000
      3      -5.6657      1.00000
      4      -5.2590      1.00000
      5      -4.5133      1.00000
      6      -4.5133      1.00000
      7      -4.1183      1.00000
      8      -3.9696      1.00000
      9      -3.5284      1.00000
     10      -3.5284      1.00000
     11      -3.4153      1.00000
     12      -3.4153      1.00000
     13      -3.4099      1.00000
     14      -3.4072      1.00000
     15      -3.4059      1.00000
     16      -3.1701      1.00000
     17      -3.0797      1.00000
     18      -2.9082      1.00000
     19      -2.9082      1.00000
     20      -2.8880      1.00000
     21      -2.7493      1.00000
     22      -2.4645      1.00000
     23      -2.4645      1.00000
     24      -2.4405      1.00000
     25      -2.3849      1.00000
     26      -2.3849      1.00000
     27      -2.1747      1.00000
     28      -2.1747      1.00000
     29      -2.1655      1.00000
     30      -2.1270      1.00000
     31      -2.1270      1.00000
     32      -2.1101      1.00000
     33      -2.0318      1.00000
     34      -2.0209      1.00000
     35      -2.0209      1.00000
     36      -1.9078      1.00000
     37      -1.9078      1.00000
     38      -1.8990      1.00000
     39      -1.8990      1.00000
     40      -1.8294      1.00000
     41      -1.8294      1.00000
     42      -1.7681      1.00000
     43      -1.7681      1.00000
     44      -1.6506      1.00000
     45      -1.6206      1.00000
     46      -1.6206      1.00000
     47      -1.6101      1.00000
     48      -1.6101      1.00000
     49      -1.5392      1.00000
     50      -1.5360      1.00000
     51      -1.5360      1.00000
     52      -1.4579      1.00000
     53      -1.4579      1.00000
     54      -1.3521      1.00000
     55      -1.3521      1.00000
     56      -1.3280      1.00000
     57      -1.3280      1.00000
     58      -1.2116      1.00000
     59      -1.1757      1.00000
     60      -1.1757      1.00000
     61      -1.1089      1.00000
     62      -1.1089      1.00000
     63      -1.1065      1.00000
     64      -1.0376      1.00000
     65      -0.9472      1.00000
     66      -0.9472      1.00000
     67      -0.8888      1.00000
     68      -0.8888      1.00000
     69      -0.8784      1.00000
     70      -0.8784      1.00000
     71      -0.8742      1.00000
     72      -0.7787      1.00000
     73      -0.7702      1.00000
     74      -0.7476      1.00000
     75      -0.7476      1.00000
     76      -0.6882      1.00000
     77      -0.6736      1.00000
     78      -0.6025      1.00000
     79      -0.5838      1.00000
     80      -0.5838      1.00000
     81      -0.5601      1.00000
     82      -0.5601      1.00000
     83      -0.5305      1.00000
     84      -0.5305      1.00000
     85      -0.4932      1.00000
     86      -0.4893      1.00000
     87      -0.4863      1.00000
     88      -0.4733      1.00000
     89      -0.4733      1.00000
     90      -0.4660      1.00000
     91      -0.4499      1.00000
     92      -0.4499      1.00000
     93      -0.4326      1.00000
     94      -0.4314      1.00000
     95      -0.4314      1.00000
     96      -0.4284      1.00000
     97      -0.4121      1.00000
     98      -0.3961      1.00000
     99      -0.3834      1.00000
    100      -0.3834      1.00000
    101      -0.3421      1.00000
    102      -0.3421      1.00000
    103      -0.3216      1.00000
    104      -0.3216      1.00000
    105      -0.3060      1.00000
    106      -0.2553      1.00000
    107      -0.2553      1.00000
    108      -0.2538      1.00000
    109      -0.2538      1.00000
    110      -0.2525      1.00000
    111      -0.2394      1.00000
    112      -0.2391      1.00000
    113      -0.2359      1.00000
    114      -0.1589      0.99999
    115      -0.1589      0.99999
    116      -0.1569      0.99999
    117      -0.0937      0.99999
    118       0.0186      0.99996
    119       0.0186      0.99996
    120       0.0718      0.99993
    121       0.0939      0.99991
    122       0.0939      0.99991
    123       0.1103      0.99990
    124       0.1425      0.99986
    125       0.1425      0.99986
    126       0.1714      0.99981
    127       0.1714      0.99981
    128       0.2387      0.99963
    129       0.2756      0.99947
    130       0.2899      0.99939
    131       0.2899      0.99939
    132       0.2953      0.99935
    133       0.3239      0.99914
    134       0.3240      0.99914
    135       0.3614      0.99875
    136       0.3847      0.99842
    137       0.4322      0.99746
    138       0.4747      0.99612
    139       0.4747      0.99612
    140       0.4768      0.99604
    141       0.4768      0.99604
    142       0.5404      0.99254
    143       0.5573      0.99118
    144       0.5573      0.99118
    145       0.5806      0.98889
    146       0.5872      0.98814
    147       0.5887      0.98797
    148       0.6029      0.98616
    149       0.6405      0.97998
    150       0.6405      0.97998
    151       0.6746      0.97207
    152       0.6746      0.97207
    153       0.6915      0.96708
    154       0.7324      0.95125
    155       0.7628      0.93504
    156       0.7629      0.93504
    157       0.7636      0.93460
    158       0.7727      0.92876
    159       0.7727      0.92876
    160       0.8448      0.86384
    161       0.8448      0.86384
    162       0.8656      0.83745
    163       0.8656      0.83745
    164       0.8773      0.82094
    165       0.9380      0.71417
    166       0.9380      0.71416
    167       0.9449      0.69976
    168       0.9449      0.69974
    169       0.9483      0.69261
    170       0.9639      0.65842
    171       1.0112      0.54573
    172       1.0112      0.54571
    173       1.0247      0.51206
    174       1.0247      0.51204
    175       1.0325      0.49262
    176       1.0623      0.41876
    177       1.0623      0.41875
    178       1.0891      0.35525
    179       1.0987      0.33373
    180       1.0987      0.33373
    181       1.1261      0.27582
    182       1.1261      0.27581
    183       1.1573      0.21800
    184       1.1573      0.21800
    185       1.1779      0.18493
    186       1.2052      0.14718
    187       1.2098      0.14156
    188       1.2121      0.13879
    189       1.2320      0.11664
    190       1.2320      0.11664
    191       1.2557      0.09438
    192       1.2557      0.09438
    193       1.2832      0.07330
    194       1.3325      0.04610
    195       1.4882      0.01008
    196       1.4882      0.01008
    197       1.4931      0.00960
    198       1.4936      0.00956
    199       1.7100      0.00111
    200       1.7100      0.00111
    201       1.8788      0.00020
    202       1.9276      0.00013
    203       1.9277      0.00013
    204       2.3032      0.00000
    205       2.8421      0.00000
    206       2.8421      0.00000
    207       3.0250      0.00000
    208       3.2087      0.00000
    209       3.9036      0.00000
    210       3.9040      0.00000
    211       4.1821      0.00000
    212       4.1821      0.00000
    213       4.6803      0.00000
    214       4.8947      0.00000
    215       4.8948      0.00000
    216       4.9219      0.00000
    217       5.0834      0.00000
    218       5.0835      0.00000
    219       5.0941      0.00000
    220       5.3098      0.00000
    221       5.8841      0.00000
    222       5.8902      0.00000
    223       6.0065      0.00000
    224       6.0065      0.00000
    225       6.5086      0.00000
    226       6.7318      0.00000
    227       6.7319      0.00000
    228       6.7981      0.00000
    229       6.8502      0.00000
    230       7.2890      0.00000
    231       7.3795      0.00000
    232       7.4661      0.00000
    233       7.5367      0.00000
    234       7.5492      0.00000
    235       7.5914      0.00000
    236       7.6871      0.00000
    237       8.0272      0.00000
    238       8.0485      0.00000
    239       8.0485      0.00000
    240       8.1182      0.00000
    241       8.3419      0.00000
    242       8.4767      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9672      1.00000
      2      -6.2983      1.00000
      3      -6.2983      1.00000
      4      -5.0314      1.00000
      5      -5.0314      1.00000
      6      -4.6707      1.00000
      7      -4.6707      1.00000
      8      -3.6187      1.00000
      9      -3.6187      1.00000
     10      -3.4093      1.00000
     11      -3.4076      1.00000
     12      -3.4050      1.00000
     13      -3.4040      1.00000
     14      -3.4039      1.00000
     15      -2.9030      1.00000
     16      -2.8272      1.00000
     17      -2.7149      1.00000
     18      -2.7149      1.00000
     19      -2.7149      1.00000
     20      -2.7149      1.00000
     21      -2.6121      1.00000
     22      -2.6121      1.00000
     23      -2.5161      1.00000
     24      -2.5161      1.00000
     25      -2.5161      1.00000
     26      -2.5161      1.00000
     27      -2.4194      1.00000
     28      -2.4194      1.00000
     29      -2.2972      1.00000
     30      -2.2892      1.00000
     31      -2.1686      1.00000
     32      -2.1543      1.00000
     33      -2.1543      1.00000
     34      -2.1542      1.00000
     35      -2.1542      1.00000
     36      -1.9279      1.00000
     37      -1.9279      1.00000
     38      -1.9279      1.00000
     39      -1.9279      1.00000
     40      -1.7692      1.00000
     41      -1.7692      1.00000
     42      -1.7192      1.00000
     43      -1.7192      1.00000
     44      -1.7192      1.00000
     45      -1.7192      1.00000
     46      -1.7186      1.00000
     47      -1.4739      1.00000
     48      -1.4739      1.00000
     49      -1.4739      1.00000
     50      -1.4739      1.00000
     51      -1.4660      1.00000
     52      -1.4660      1.00000
     53      -1.2872      1.00000
     54      -1.2872      1.00000
     55      -1.2746      1.00000
     56      -1.2746      1.00000
     57      -1.2452      1.00000
     58      -1.2452      1.00000
     59      -1.2452      1.00000
     60      -1.2452      1.00000
     61      -1.1924      1.00000
     62      -1.1923      1.00000
     63      -1.0358      1.00000
     64      -0.9745      1.00000
     65      -0.9745      1.00000
     66      -0.9354      1.00000
     67      -0.9354      1.00000
     68      -0.9258      1.00000
     69      -0.9257      1.00000
     70      -0.8794      1.00000
     71      -0.8794      1.00000
     72      -0.8391      1.00000
     73      -0.8391      1.00000
     74      -0.8391      1.00000
     75      -0.8391      1.00000
     76      -0.8041      1.00000
     77      -0.8041      1.00000
     78      -0.7341      1.00000
     79      -0.7341      1.00000
     80      -0.7341      1.00000
     81      -0.7341      1.00000
     82      -0.7263      1.00000
     83      -0.5767      1.00000
     84      -0.5767      1.00000
     85      -0.5736      1.00000
     86      -0.5736      1.00000
     87      -0.5713      1.00000
     88      -0.5713      1.00000
     89      -0.4935      1.00000
     90      -0.4935      1.00000
     91      -0.4720      1.00000
     92      -0.4720      1.00000
     93      -0.4720      1.00000
     94      -0.4720      1.00000
     95      -0.4621      1.00000
     96      -0.3506      1.00000
     97      -0.3222      1.00000
     98      -0.3222      1.00000
     99      -0.3222      1.00000
    100      -0.3222      1.00000
    101      -0.2597      1.00000
    102      -0.2597      1.00000
    103      -0.2584      1.00000
    104      -0.2584      1.00000
    105      -0.2307      1.00000
    106      -0.2307      1.00000
    107      -0.1868      0.99999
    108      -0.1868      0.99999
    109      -0.1519      0.99999
    110      -0.1519      0.99999
    111      -0.1424      0.99999
    112      -0.1424      0.99999
    113      -0.1424      0.99999
    114      -0.1424      0.99999
    115      -0.0310      0.99998
    116      -0.0310      0.99998
    117      -0.0310      0.99998
    118      -0.0310      0.99998
    119      -0.0244      0.99997
    120      -0.0244      0.99997
    121       0.0140      0.99996
    122       0.0142      0.99996
    123       0.0342      0.99995
    124       0.0903      0.99992
    125       0.0903      0.99992
    126       0.0944      0.99991
    127       0.1171      0.99989
    128       0.1173      0.99989
    129       0.1362      0.99987
    130       0.1362      0.99987
    131       0.1843      0.99979
    132       0.1843      0.99979
    133       0.1843      0.99979
    134       0.1843      0.99979
    135       0.2053      0.99974
    136       0.2053      0.99974
    137       0.3540      0.99884
    138       0.3540      0.99884
    139       0.4200      0.99775
    140       0.4200      0.99775
    141       0.4396      0.99727
    142       0.4397      0.99726
    143       0.5712      0.98988
    144       0.5712      0.98988
    145       0.5712      0.98988
    146       0.5712      0.98988
    147       0.6050      0.98587
    148       0.6050      0.98587
    149       0.6485      0.97833
    150       0.6485      0.97833
    151       0.7081      0.96135
    152       0.7081      0.96135
    153       0.7081      0.96135
    154       0.7081      0.96135
    155       0.7526      0.94101
    156       0.7868      0.91888
    157       0.7868      0.91887
    158       0.7868      0.91887
    159       0.7868      0.91886
    160       0.7895      0.91686
    161       0.8251      0.88536
    162       0.8251      0.88536
    163       0.8570      0.84880
    164       0.8570      0.84879
    165       0.9574      0.67286
    166       0.9574      0.67285
    167       0.9758      0.63120
    168       0.9758      0.63118
    169       1.0331      0.49112
    170       1.0331      0.49110
    171       1.0482      0.45351
    172       1.0485      0.45265
    173       1.0485      0.45264
    174       1.0485      0.45262
    175       1.0485      0.45261
    176       1.0660      0.40974
    177       1.0664      0.40894
    178       1.0807      0.37476
    179       1.1174      0.29334
    180       1.1175      0.29333
    181       1.1901      0.16724
    182       1.1901      0.16724
    183       1.1952      0.16018
    184       1.1960      0.15918
    185       1.1960      0.15917
    186       1.1960      0.15916
    187       1.1960      0.15915
    188       1.2850      0.07211
    189       1.3224      0.05073
    190       1.3224      0.05073
    191       1.3224      0.05073
    192       1.3225      0.05073
    193       1.4040      0.02310
    194       1.4250      0.01880
    195       1.9213      0.00013
    196       1.9214      0.00013
    197       1.9870      0.00007
    198       2.2772      0.00000
    199       2.2780      0.00000
    200       2.5903      0.00000
    201       2.5903      0.00000
    202       2.5903      0.00000
    203       2.5903      0.00000
    204       3.0739      0.00000
    205       3.0739      0.00000
    206       3.0739      0.00000
    207       3.0739      0.00000
    208       3.1958      0.00000
    209       3.5064      0.00000
    210       3.5170      0.00000
    211       3.7824      0.00000
    212       3.7830      0.00000
    213       3.8229      0.00000
    214       3.8256      0.00000
    215       4.2914      0.00000
    216       4.2914      0.00000
    217       4.2914      0.00000
    218       4.2915      0.00000
    219       5.2972      0.00000
    220       5.5135      0.00000
    221       5.6723      0.00000
    222       5.6760      0.00000
    223       5.8607      0.00000
    224       5.8900      0.00000
    225       6.1394      0.00000
    226       6.1395      0.00000
    227       6.1396      0.00000
    228       6.1397      0.00000
    229       7.0243      0.00000
    230       7.1780      0.00000
    231       7.2590      0.00000
    232       7.2722      0.00000
    233       7.5111      0.00000
    234       7.5759      0.00000
    235       7.7173      0.00000
    236       7.7432      0.00000
    237       7.9431      0.00000
    238       7.9438      0.00000
    239       7.9441      0.00000
    240       7.9442      0.00000
    241       8.3844      0.00000
    242       8.4261      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9672      1.00000
      2      -6.5194      1.00000
      3      -5.6558      1.00000
      4      -5.6558      1.00000
      5      -5.2361      1.00000
      6      -4.4496      1.00000
      7      -4.4496      1.00000
      8      -3.5797      1.00000
      9      -3.5464      1.00000
     10      -3.5464      1.00000
     11      -3.4091      1.00000
     12      -3.4072      1.00000
     13      -3.4062      1.00000
     14      -2.9352      1.00000
     15      -2.9352      1.00000
     16      -2.8510      1.00000
     17      -2.8510      1.00000
     18      -2.8471      1.00000
     19      -2.8471      1.00000
     20      -2.7532      1.00000
     21      -2.7431      1.00000
     22      -2.7431      1.00000
     23      -2.6317      1.00000
     24      -2.4890      1.00000
     25      -2.4789      1.00000
     26      -2.3226      1.00000
     27      -2.2822      1.00000
     28      -2.2822      1.00000
     29      -2.2387      1.00000
     30      -2.2387      1.00000
     31      -2.2280      1.00000
     32      -2.2280      1.00000
     33      -2.1497      1.00000
     34      -2.1497      1.00000
     35      -2.1260      1.00000
     36      -2.0436      1.00000
     37      -2.0436      1.00000
     38      -2.0009      1.00000
     39      -1.9906      1.00000
     40      -1.8610      1.00000
     41      -1.7593      1.00000
     42      -1.7593      1.00000
     43      -1.6738      1.00000
     44      -1.6702      1.00000
     45      -1.6541      1.00000
     46      -1.6541      1.00000
     47      -1.5245      1.00000
     48      -1.5245      1.00000
     49      -1.5172      1.00000
     50      -1.3979      1.00000
     51      -1.3979      1.00000
     52      -1.3629      1.00000
     53      -1.3629      1.00000
     54      -1.3078      1.00000
     55      -1.2842      1.00000
     56      -1.2501      1.00000
     57      -1.2442      1.00000
     58      -1.2442      1.00000
     59      -1.1384      1.00000
     60      -1.1384      1.00000
     61      -1.1120      1.00000
     62      -1.1120      1.00000
     63      -1.0852      1.00000
     64      -1.0852      1.00000
     65      -1.0724      1.00000
     66      -0.9649      1.00000
     67      -0.9649      1.00000
     68      -0.9460      1.00000
     69      -0.9309      1.00000
     70      -0.9116      1.00000
     71      -0.8662      1.00000
     72      -0.7511      1.00000
     73      -0.7511      1.00000
     74      -0.7500      1.00000
     75      -0.7499      1.00000
     76      -0.7386      1.00000
     77      -0.7362      1.00000
     78      -0.7086      1.00000
     79      -0.7086      1.00000
     80      -0.6800      1.00000
     81      -0.6800      1.00000
     82      -0.6474      1.00000
     83      -0.6474      1.00000
     84      -0.6237      1.00000
     85      -0.6237      1.00000
     86      -0.5569      1.00000
     87      -0.5569      1.00000
     88      -0.5558      1.00000
     89      -0.5521      1.00000
     90      -0.5512      1.00000
     91      -0.5512      1.00000
     92      -0.5255      1.00000
     93      -0.4834      1.00000
     94      -0.4782      1.00000
     95      -0.4430      1.00000
     96      -0.4080      1.00000
     97      -0.4080      1.00000
     98      -0.3938      1.00000
     99      -0.3680      1.00000
    100      -0.3679      1.00000
    101      -0.3467      1.00000
    102      -0.3343      1.00000
    103      -0.3343      1.00000
    104      -0.3259      1.00000
    105      -0.3022      1.00000
    106      -0.2913      1.00000
    107      -0.2541      1.00000
    108      -0.2134      1.00000
    109      -0.2134      1.00000
    110      -0.2066      1.00000
    111      -0.2066      1.00000
    112      -0.2008      1.00000
    113      -0.2008      1.00000
    114      -0.0713      0.99998
    115      -0.0587      0.99998
    116      -0.0586      0.99998
    117       0.0226      0.99996
    118       0.0287      0.99995
    119       0.0287      0.99995
    120       0.0869      0.99992
    121       0.0897      0.99992
    122       0.0897      0.99992
    123       0.0963      0.99991
    124       0.1145      0.99989
    125       0.1362      0.99987
    126       0.1500      0.99985
    127       0.1500      0.99985
    128       0.1541      0.99984
    129       0.1541      0.99984
    130       0.1638      0.99983
    131       0.1932      0.99977
    132       0.1933      0.99977
    133       0.2557      0.99956
    134       0.2802      0.99944
    135       0.3327      0.99906
    136       0.3327      0.99906
    137       0.4213      0.99772
    138       0.4213      0.99772
    139       0.4420      0.99720
    140       0.4420      0.99720
    141       0.4747      0.99612
    142       0.4812      0.99586
    143       0.5217      0.99381
    144       0.5269      0.99348
    145       0.5269      0.99348
    146       0.5490      0.99188
    147       0.5490      0.99188
    148       0.5986      0.98674
    149       0.6161      0.98424
    150       0.6161      0.98423
    151       0.6315      0.98166
    152       0.6315      0.98166
    153       0.6688      0.97358
    154       0.6704      0.97318
    155       0.6704      0.97317
    156       0.6840      0.96940
    157       0.7025      0.96340
    158       0.7025      0.96339
    159       0.7412      0.94701
    160       0.7412      0.94701
    161       0.7752      0.92712
    162       0.8144      0.89579
    163       0.8720      0.82856
    164       0.8720      0.82852
    165       0.9828      0.61471
    166       0.9828      0.61469
    167       0.9941      0.58776
    168       0.9941      0.58775
    169       0.9951      0.58521
    170       1.0376      0.47977
    171       1.0828      0.36977
    172       1.0829      0.36975
    173       1.0996      0.33157
    174       1.1162      0.29603
    175       1.1162      0.29600
    176       1.1165      0.29522
    177       1.1188      0.29046
    178       1.1189      0.29044
    179       1.1294      0.26918
    180       1.1328      0.26264
    181       1.1480      0.23418
    182       1.1480      0.23416
    183       1.2117      0.13919
    184       1.2273      0.12152
    185       1.2273      0.12151
    186       1.2366      0.11198
    187       1.2366      0.11197
    188       1.2690      0.08361
    189       1.3217      0.05111
    190       1.3324      0.04614
    191       1.3324      0.04614
    192       1.4124      0.02127
    193       1.4128      0.02120
    194       1.6342      0.00236
    195       1.6342      0.00236
    196       1.8081      0.00042
    197       1.8082      0.00042
    198       2.0602      0.00003
    199       2.3387      0.00000
    200       2.3387      0.00000
    201       2.6529      0.00000
    202       2.8753      0.00000
    203       2.8767      0.00000
    204       2.8840      0.00000
    205       2.8841      0.00000
    206       3.0210      0.00000
    207       3.0210      0.00000
    208       3.1430      0.00000
    209       3.1697      0.00000
    210       3.6882      0.00000
    211       3.8737      0.00000
    212       3.8738      0.00000
    213       4.3184      0.00000
    214       4.3962      0.00000
    215       4.4103      0.00000
    216       4.4281      0.00000
    217       4.8455      0.00000
    218       4.9134      0.00000
    219       4.9135      0.00000
    220       5.0149      0.00000
    221       5.0152      0.00000
    222       5.1604      0.00000
    223       5.2508      0.00000
    224       5.6851      0.00000
    225       6.0560      0.00000
    226       6.1377      0.00000
    227       6.4136      0.00000
    228       6.4642      0.00000
    229       6.5344      0.00000
    230       7.1801      0.00000
    231       7.2343      0.00000
    232       7.3584      0.00000
    233       7.4116      0.00000
    234       7.4118      0.00000
    235       7.5263      0.00000
    236       7.9559      0.00000
    237       7.9587      0.00000
    238       8.1022      0.00000
    239       8.1579      0.00000
    240       8.2044      0.00000
    241       8.3446      0.00000
    242       8.5469      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9672      1.00000
      2      -6.2983      1.00000
      3      -6.2983      1.00000
      4      -5.0314      1.00000
      5      -5.0314      1.00000
      6      -4.6707      1.00000
      7      -4.6707      1.00000
      8      -3.6187      1.00000
      9      -3.6187      1.00000
     10      -3.4092      1.00000
     11      -3.4076      1.00000
     12      -3.4050      1.00000
     13      -3.4040      1.00000
     14      -3.4039      1.00000
     15      -2.9030      1.00000
     16      -2.8272      1.00000
     17      -2.7149      1.00000
     18      -2.7149      1.00000
     19      -2.7149      1.00000
     20      -2.7149      1.00000
     21      -2.6121      1.00000
     22      -2.6121      1.00000
     23      -2.5161      1.00000
     24      -2.5161      1.00000
     25      -2.5161      1.00000
     26      -2.5161      1.00000
     27      -2.4194      1.00000
     28      -2.4194      1.00000
     29      -2.2972      1.00000
     30      -2.2892      1.00000
     31      -2.1686      1.00000
     32      -2.1543      1.00000
     33      -2.1543      1.00000
     34      -2.1542      1.00000
     35      -2.1542      1.00000
     36      -1.9279      1.00000
     37      -1.9279      1.00000
     38      -1.9279      1.00000
     39      -1.9279      1.00000
     40      -1.7692      1.00000
     41      -1.7692      1.00000
     42      -1.7192      1.00000
     43      -1.7192      1.00000
     44      -1.7192      1.00000
     45      -1.7192      1.00000
     46      -1.7186      1.00000
     47      -1.4739      1.00000
     48      -1.4739      1.00000
     49      -1.4739      1.00000
     50      -1.4739      1.00000
     51      -1.4660      1.00000
     52      -1.4660      1.00000
     53      -1.2872      1.00000
     54      -1.2872      1.00000
     55      -1.2746      1.00000
     56      -1.2746      1.00000
     57      -1.2452      1.00000
     58      -1.2452      1.00000
     59      -1.2452      1.00000
     60      -1.2452      1.00000
     61      -1.1923      1.00000
     62      -1.1923      1.00000
     63      -1.0358      1.00000
     64      -0.9745      1.00000
     65      -0.9745      1.00000
     66      -0.9354      1.00000
     67      -0.9354      1.00000
     68      -0.9258      1.00000
     69      -0.9257      1.00000
     70      -0.8794      1.00000
     71      -0.8794      1.00000
     72      -0.8391      1.00000
     73      -0.8391      1.00000
     74      -0.8391      1.00000
     75      -0.8391      1.00000
     76      -0.8041      1.00000
     77      -0.8041      1.00000
     78      -0.7341      1.00000
     79      -0.7341      1.00000
     80      -0.7341      1.00000
     81      -0.7341      1.00000
     82      -0.7263      1.00000
     83      -0.5767      1.00000
     84      -0.5767      1.00000
     85      -0.5736      1.00000
     86      -0.5736      1.00000
     87      -0.5713      1.00000
     88      -0.5713      1.00000
     89      -0.4935      1.00000
     90      -0.4935      1.00000
     91      -0.4720      1.00000
     92      -0.4720      1.00000
     93      -0.4720      1.00000
     94      -0.4720      1.00000
     95      -0.4621      1.00000
     96      -0.3506      1.00000
     97      -0.3222      1.00000
     98      -0.3222      1.00000
     99      -0.3222      1.00000
    100      -0.3222      1.00000
    101      -0.2597      1.00000
    102      -0.2597      1.00000
    103      -0.2584      1.00000
    104      -0.2584      1.00000
    105      -0.2307      1.00000
    106      -0.2307      1.00000
    107      -0.1868      0.99999
    108      -0.1868      0.99999
    109      -0.1519      0.99999
    110      -0.1519      0.99999
    111      -0.1424      0.99999
    112      -0.1424      0.99999
    113      -0.1424      0.99999
    114      -0.1424      0.99999
    115      -0.0310      0.99998
    116      -0.0310      0.99998
    117      -0.0310      0.99998
    118      -0.0310      0.99998
    119      -0.0244      0.99997
    120      -0.0244      0.99997
    121       0.0140      0.99996
    122       0.0142      0.99996
    123       0.0342      0.99995
    124       0.0903      0.99992
    125       0.0903      0.99992
    126       0.0944      0.99991
    127       0.1171      0.99989
    128       0.1173      0.99989
    129       0.1362      0.99987
    130       0.1362      0.99987
    131       0.1843      0.99979
    132       0.1843      0.99979
    133       0.1843      0.99979
    134       0.1843      0.99979
    135       0.2053      0.99974
    136       0.2053      0.99974
    137       0.3540      0.99884
    138       0.3540      0.99884
    139       0.4200      0.99775
    140       0.4200      0.99775
    141       0.4396      0.99727
    142       0.4397      0.99726
    143       0.5712      0.98988
    144       0.5712      0.98988
    145       0.5712      0.98988
    146       0.5712      0.98988
    147       0.6050      0.98587
    148       0.6050      0.98587
    149       0.6485      0.97833
    150       0.6485      0.97833
    151       0.7081      0.96135
    152       0.7081      0.96135
    153       0.7081      0.96135
    154       0.7081      0.96135
    155       0.7526      0.94101
    156       0.7868      0.91887
    157       0.7868      0.91887
    158       0.7868      0.91887
    159       0.7868      0.91886
    160       0.7895      0.91686
    161       0.8251      0.88536
    162       0.8251      0.88535
    163       0.8570      0.84880
    164       0.8570      0.84880
    165       0.9574      0.67286
    166       0.9574      0.67285
    167       0.9758      0.63119
    168       0.9758      0.63117
    169       1.0331      0.49110
    170       1.0331      0.49109
    171       1.0482      0.45351
    172       1.0485      0.45265
    173       1.0485      0.45263
    174       1.0485      0.45262
    175       1.0485      0.45260
    176       1.0660      0.40974
    177       1.0664      0.40894
    178       1.0807      0.37477
    179       1.1175      0.29333
    180       1.1175      0.29332
    181       1.1901      0.16724
    182       1.1901      0.16724
    183       1.1952      0.16019
    184       1.1960      0.15918
    185       1.1960      0.15917
    186       1.1960      0.15916
    187       1.1960      0.15916
    188       1.2850      0.07211
    189       1.3224      0.05073
    190       1.3224      0.05073
    191       1.3224      0.05073
    192       1.3224      0.05073
    193       1.4040      0.02310
    194       1.4250      0.01880
    195       1.9213      0.00013
    196       1.9214      0.00013
    197       1.9870      0.00007
    198       2.2772      0.00000
    199       2.2780      0.00000
    200       2.5903      0.00000
    201       2.5903      0.00000
    202       2.5903      0.00000
    203       2.5903      0.00000
    204       3.0739      0.00000
    205       3.0739      0.00000
    206       3.0739      0.00000
    207       3.0739      0.00000
    208       3.1958      0.00000
    209       3.5064      0.00000
    210       3.5170      0.00000
    211       3.7824      0.00000
    212       3.7830      0.00000
    213       3.8229      0.00000
    214       3.8256      0.00000
    215       4.2914      0.00000
    216       4.2914      0.00000
    217       4.2914      0.00000
    218       4.2915      0.00000
    219       5.2968      0.00000
    220       5.5138      0.00000
    221       5.6723      0.00000
    222       5.6760      0.00000
    223       5.8606      0.00000
    224       5.8902      0.00000
    225       6.1394      0.00000
    226       6.1395      0.00000
    227       6.1396      0.00000
    228       6.1397      0.00000
    229       7.0237      0.00000
    230       7.1780      0.00000
    231       7.2590      0.00000
    232       7.2722      0.00000
    233       7.5112      0.00000
    234       7.5758      0.00000
    235       7.7179      0.00000
    236       7.7432      0.00000
    237       7.9431      0.00000
    238       7.9438      0.00000
    239       7.9441      0.00000
    240       7.9442      0.00000
    241       8.3834      0.00000
    242       8.4256      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -6.359  -0.000   0.000   0.023  -0.000  -6.793  -0.000   0.000
 -0.000  -6.230  -0.000  -0.000   0.023  -0.000  -6.671  -0.000
  0.000  -0.000  -6.263  -0.000  -0.000   0.000  -0.000  -6.703
  0.023  -0.000  -0.000  -6.230  -0.000   0.022  -0.000  -0.000
 -0.000   0.023  -0.000  -0.000  -6.359  -0.000   0.022  -0.000
 -6.793  -0.000   0.000   0.022  -0.000  -7.167  -0.000   0.000
 -0.000  -6.671  -0.000  -0.000   0.022  -0.000  -7.050  -0.000
  0.000  -0.000  -6.703  -0.000  -0.000   0.000  -0.000  -7.081
  0.022  -0.000  -0.000  -6.671  -0.000   0.021  -0.000  -0.000
 -0.000   0.022  -0.000  -0.000  -6.793  -0.000   0.021  -0.000
  0.000   0.000  -0.017   0.000  -0.000   0.000   0.000  -0.017
  0.000   0.000  -0.030   0.000  -0.000   0.000   0.000  -0.029
 -0.000   0.005   0.000  -0.000   0.000  -0.000   0.004   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.005  -0.000   0.000  -0.000   0.000
 -0.000   0.004   0.000  -0.000   0.000  -0.000   0.003   0.000
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.000  -0.000  -0.003
  0.000  -0.000   0.000   0.004  -0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -5.791  -0.000   0.000  -0.007  -0.000  -6.253  -0.000   0.000
 -0.000  -5.717  -0.000  -0.000  -0.007  -0.000  -6.182  -0.000
  0.000  -0.000  -5.671  -0.000  -0.000   0.000  -0.000  -6.138
 -0.007  -0.000  -0.000  -5.717  -0.000  -0.007  -0.000  -0.000
 -0.000  -0.007  -0.000  -0.000  -5.791  -0.000  -0.007  -0.000
 -6.253  -0.000   0.000  -0.007  -0.000  -6.651  -0.000   0.000
 -0.000  -6.182  -0.000  -0.000  -0.007  -0.000  -6.584  -0.000
  0.000  -0.000  -6.138  -0.000  -0.000   0.000  -0.000  -6.542
 -0.007  -0.000  -0.000  -6.182  -0.000  -0.006  -0.000  -0.000
 -0.000  -0.007  -0.000  -0.000  -6.253  -0.000  -0.006  -0.000
  0.000   0.000  -0.013   0.000  -0.000   0.000   0.000  -0.013
  0.000   0.000  -0.023   0.000  -0.000   0.000   0.000  -0.022
 -0.000   0.006   0.000  -0.000   0.000  -0.000   0.005   0.000
 -0.000  -0.000   0.005  -0.000   0.000  -0.000  -0.000   0.004
  0.000  -0.000   0.000   0.006  -0.000   0.000  -0.000   0.000
 -0.000   0.006   0.000  -0.000   0.000  -0.000   0.005   0.000
 -0.000  -0.000   0.005  -0.000   0.000  -0.000  -0.000   0.004
  0.000  -0.000   0.000   0.006  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.510   0.000  -0.000   0.161   0.000  -0.924  -0.000   0.000  -0.063  -0.000  -0.000  -0.000   0.000  -0.000  -0.019  -0.000
  0.000   2.833  -0.000  -0.000   0.161  -0.000  -0.933   0.000  -0.000  -0.066  -0.000  -0.000   0.173  -0.000  -0.000  -0.011
 -0.000  -0.000   2.753  -0.000   0.000   0.000   0.000  -1.024   0.000  -0.000   0.348   0.003  -0.000   0.125  -0.000  -0.000
  0.161  -0.000  -0.000   2.833   0.000  -0.066  -0.000   0.000  -0.933  -0.000  -0.000  -0.000  -0.000  -0.000   0.173  -0.000
  0.000   0.161   0.000   0.000   2.510  -0.000  -0.063  -0.000  -0.000  -0.924   0.000   0.000  -0.019   0.000   0.000   0.001
 -0.924  -0.000   0.000  -0.066  -0.000   1.061   0.000  -0.000  -0.003   0.000   0.000   0.000  -0.000   0.000   0.027  -0.000
 -0.000  -0.933   0.000  -0.000  -0.063   0.000   0.845  -0.000   0.000  -0.003   0.000   0.000  -0.172   0.000   0.000   0.020
  0.000   0.000  -1.024   0.000  -0.000  -0.000  -0.000   1.038  -0.000   0.000  -0.380   0.022   0.000  -0.203   0.000  -0.000
 -0.063  -0.000   0.000  -0.933  -0.000  -0.003   0.000  -0.000   0.845   0.000   0.000   0.000   0.000   0.000  -0.172  -0.000
 -0.000  -0.066  -0.000  -0.000  -0.924   0.000  -0.003   0.000   0.000   1.061  -0.000  -0.000   0.027  -0.000  -0.000  -0.002
 -0.000  -0.000   0.348  -0.000   0.000   0.000   0.000  -0.380   0.000  -0.000   1.897  -0.190   0.000  -0.182   0.000  -0.000
 -0.000  -0.000   0.003  -0.000   0.000   0.000   0.000   0.022   0.000  -0.000  -0.190   0.028  -0.000   0.033  -0.000   0.000
  0.000   0.173  -0.000  -0.000  -0.019  -0.000  -0.172   0.000   0.000   0.027   0.000  -0.000   0.237   0.000   0.000  -0.021
 -0.000  -0.000   0.125  -0.000   0.000   0.000   0.000  -0.203   0.000  -0.000  -0.182   0.033   0.000   0.148   0.000  -0.000
 -0.019  -0.000  -0.000   0.173   0.000   0.027   0.000   0.000  -0.172  -0.000   0.000  -0.000   0.000   0.000   0.237  -0.000
 -0.000  -0.011  -0.000  -0.000   0.001  -0.000   0.020  -0.000  -0.000  -0.002  -0.000   0.000  -0.021  -0.000  -0.000   0.002
 -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.016  -0.000   0.000   0.032  -0.005  -0.000  -0.015  -0.000   0.000
  0.001  -0.000  -0.000  -0.011  -0.000  -0.002  -0.000  -0.000   0.020   0.000  -0.000   0.000  -0.000  -0.000  -0.021   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.824   0.000   0.000  -0.091   0.000  -0.389  -0.000  -0.000   0.040  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
  0.000   0.615  -0.000   0.000  -0.091  -0.000  -0.282   0.000  -0.000   0.043  -0.000  -0.000  -0.004  -0.000  -0.000   0.002
  0.000  -0.000   0.790  -0.000  -0.000  -0.000   0.000  -0.350   0.000  -0.000   0.010   0.014   0.000   0.022   0.000  -0.000
 -0.091   0.000  -0.000   0.615   0.000   0.043  -0.000   0.000  -0.282  -0.000  -0.000  -0.000  -0.000   0.000  -0.004  -0.000
  0.000  -0.091  -0.000   0.000   0.824  -0.000   0.040  -0.000  -0.000  -0.389   0.000   0.000   0.002   0.000   0.000  -0.000
 -0.389  -0.000  -0.000   0.043  -0.000   0.105   0.000  -0.000  -0.013   0.000   0.000   0.000   0.000   0.000  -0.003   0.000
 -0.000  -0.282   0.000  -0.000   0.040   0.000   0.066  -0.000   0.000  -0.013   0.000   0.000   0.003  -0.000   0.000  -0.002
 -0.000   0.000  -0.350   0.000  -0.000  -0.000  -0.000   0.083  -0.000   0.000   0.006  -0.010  -0.000   0.001  -0.000   0.000
  0.040  -0.000   0.000  -0.282  -0.000  -0.013   0.000  -0.000   0.066   0.000   0.000   0.000   0.000  -0.000   0.003   0.000
 -0.000   0.043  -0.000  -0.000  -0.389   0.000  -0.013   0.000   0.000   0.105  -0.000  -0.000  -0.003  -0.000   0.000   0.000
 -0.000  -0.000   0.010  -0.000   0.000   0.000   0.000   0.006   0.000  -0.000  -0.126   0.038   0.000   0.009   0.000   0.000
 -0.000  -0.000   0.014  -0.000   0.000   0.000   0.000  -0.010   0.000  -0.000   0.038  -0.006   0.000  -0.003   0.000  -0.000
 -0.000  -0.004   0.000  -0.000   0.002   0.000   0.003  -0.000   0.000  -0.003   0.000   0.000  -0.016   0.000   0.000   0.002
 -0.000  -0.000   0.022   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.009  -0.003   0.000  -0.009   0.000   0.000
  0.002  -0.000   0.000  -0.004   0.000  -0.003   0.000  -0.000   0.003   0.000   0.000   0.000   0.000   0.000  -0.016   0.000
 -0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.000   0.000  -0.000   0.002   0.000   0.000  -0.000
 -0.000  -0.000   0.003  -0.000   0.000   0.000   0.000  -0.002   0.000  -0.000  -0.002   0.001   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.002  -0.000   0.000   0.000   0.000  -0.002   0.000   0.000  -0.000   0.000   0.000   0.002  -0.000


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


    CHARGE:  cpu time    1.25: real time    1.25
    FORLOC:  cpu time    0.07: real time    0.07
    FORNL :  cpu time   27.14: real time   27.26
    STRESS:  cpu time   21.24: real time   21.22
    FORCOR:  cpu time   15.45: real time   15.44
    FORHAR:  cpu time    0.12: real time    0.12
    MIXING:  cpu time    0.04: real time    0.04
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   728.86286   728.86286   728.86286
  Ewald  112175.37869112175.37971************     0.00088     0.00063    -0.00109
  Hartree122546.31226122546.31326************     0.00087     0.00013    -0.00023
  E(xc)   -2043.87192 -2043.87206 -2046.58648    -0.00012     0.00001    -0.00001
  Local  ************************243367.38810    -0.00490    -0.00059     0.00101
  n-local  -336.03223  -336.03251  -353.34794    -0.00024    -0.00001     0.00003
  augment  6365.01126  6365.01383  6411.10397     0.00223     0.00015    -0.00027
  Kinetic  2882.99649  2882.99546  2922.74929    -0.00089    -0.00008     0.00015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.52660   -13.52913    -2.80515    -0.00218     0.00024    -0.00042
  in kB     -23.00191   -23.00620    -4.77015    -0.00371     0.00041    -0.00071
  external pressure =      -16.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      350.00
  volume of cell :      942.18
      direct lattice vectors                 reciprocal lattice vectors
     7.543189327  0.000000000  0.000000000     0.132569919  0.076539279  0.000000000
    -3.771594664  6.532593583  0.000000000     0.000000000  0.153078557  0.000000000
     0.000000000  0.000000000 19.120300000     0.000000000  0.000000000  0.052300435

  length of vectors
     7.543189327  7.543189327 19.120300000     0.153078557  0.153078557  0.052300435


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.459E+00 0.776E+00 -.278E+04   -.458E+00 -.776E+00 0.278E+04   -.102E-03 -.394E-03 0.105E+01   -.309E-03 0.127E-03 -.199E-03
   0.901E+00 0.903E-02 -.278E+04   -.901E+00 -.870E-02 0.278E+04   -.371E-03 0.500E-04 0.105E+01   -.761E-04 -.267E-03 -.382E-03
   -.121E-03 0.465E-05 -.278E+04   0.111E-05 -.642E-06 0.278E+04   0.494E-04 -.360E-04 0.105E+01   0.130E-03 -.486E-05 -.406E-03
   -.459E+00 0.776E+00 -.278E+04   0.458E+00 -.776E+00 0.278E+04   0.221E-03 -.439E-03 0.105E+01   0.422E-03 0.369E-04 -.266E-03
   0.237E-04 -.413E-04 -.278E+04   0.395E-06 -.228E-06 0.278E+04   0.127E-05 0.186E-05 0.104E+01   -.230E-04 0.374E-04 -.248E-03
   0.443E+00 -.785E+00 -.278E+04   -.443E+00 0.784E+00 0.278E+04   -.230E-03 0.290E-03 0.105E+01   0.271E-03 0.311E-03 -.247E-03
   0.105E-03 0.891E-04 -.278E+04   -.146E-05 0.846E-06 0.278E+04   0.880E-04 -.448E-04 0.105E+01   -.112E-03 -.918E-04 -.172E-03
   -.901E+00 0.916E-02 -.278E+04   0.901E+00 -.870E-02 0.278E+04   0.494E-03 0.344E-04 0.105E+01   0.984E-04 -.408E-03 -.392E-03
   -.443E+00 -.785E+00 -.278E+04   0.443E+00 0.784E+00 0.278E+04   0.296E-03 0.278E-03 0.105E+01   -.401E-03 0.260E-03 -.208E-03
   -.137E-03 0.156E+00 -.928E+03   0.226E-06 -.155E+00 0.927E+03   -.355E-05 -.186E-03 0.230E+00   0.136E-03 -.578E-04 -.430E-03
   0.135E+00 -.780E-01 -.928E+03   -.135E+00 0.777E-01 0.927E+03   -.162E-03 0.933E-04 0.230E+00   -.211E-03 0.191E-03 -.579E-03
   0.230E-01 0.135E-01 -.928E+03   -.231E-01 -.133E-01 0.927E+03   -.100E-03 -.556E-04 0.229E+00   0.150E-03 -.904E-04 -.887E-03
   -.111E+00 0.638E-01 -.928E+03   0.110E+00 -.638E-01 0.927E+03   0.963E-04 -.564E-04 0.229E+00   0.252E-03 -.535E-04 -.551E-03
   -.135E+00 -.778E-01 -.928E+03   0.135E+00 0.777E-01 0.927E+03   0.157E-03 0.978E-04 0.230E+00   0.217E-03 0.373E-04 -.712E-03
   0.177E-03 -.128E+00 -.928E+03   -.251E-06 0.128E+00 0.927E+03   0.325E-05 0.111E-03 0.229E+00   -.181E-03 0.181E-03 -.509E-03
   0.111E+00 0.637E-01 -.928E+03   -.110E+00 -.638E-01 0.927E+03   -.952E-04 -.573E-04 0.229E+00   -.389E-03 0.793E-04 -.401E-03
   0.663E-05 -.267E-01 -.928E+03   0.251E-07 0.266E-01 0.927E+03   -.174E-06 0.115E-03 0.229E+00   -.486E-05 -.879E-04 -.106E-02
   -.232E-01 0.136E-01 -.928E+03   0.231E-01 -.133E-01 0.927E+03   0.108E-03 -.637E-04 0.229E+00   0.324E-04 -.201E-03 -.869E-03
   -.126E+00 0.726E-01 0.928E+03   0.125E+00 -.724E-01 -.927E+03   0.565E-06 -.196E-05 -.229E+00   0.454E-03 -.219E-03 -.368E-03
   -.237E-03 -.145E+00 0.928E+03   -.203E-06 0.145E+00 -.927E+03   0.748E-05 0.103E-05 -.229E+00   0.238E-03 0.421E-03 -.290E-03
   -.255E-01 -.149E-01 0.928E+03   0.253E-01 0.146E-01 -.927E+03   0.511E-04 0.132E-04 -.231E+00   0.325E-04 0.217E-03 -.581E-03
   0.703E-04 0.294E-01 0.928E+03   -.266E-06 -.293E-01 -.927E+03   0.120E-04 -.561E-04 -.231E+00   -.673E-04 0.336E-04 -.482E-03
   -.995E-01 -.574E-01 0.928E+03   0.994E-01 0.574E-01 -.927E+03   -.833E-04 -.374E-04 -.232E+00   0.257E-03 0.124E-03 -.314E-03
   0.259E-01 -.144E-01 0.928E+03   -.253E-01 0.146E-01 -.927E+03   -.348E-04 0.253E-04 -.231E+00   -.446E-03 -.305E-03 -.612E-03
   0.126E+00 0.721E-01 0.928E+03   -.125E+00 -.724E-01 -.927E+03   0.614E-05 -.138E-04 -.229E+00   -.388E-03 0.227E-03 -.298E-03
   0.998E-01 -.574E-01 0.928E+03   -.994E-01 0.574E-01 -.927E+03   0.120E-03 -.637E-04 -.232E+00   -.496E-03 0.577E-04 -.214E-03
   -.414E-03 0.115E+00 0.928E+03   0.462E-06 -.115E+00 -.927E+03   -.969E-05 0.938E-04 -.232E+00   0.412E-03 -.557E-03 -.424E-03
   0.421E+00 0.693E+00 0.278E+04   -.421E+00 -.693E+00 -.278E+04   -.895E-04 0.239E-03 -.105E+01   -.240E-03 -.229E-03 0.373E-04
   0.811E+00 0.180E-01 0.278E+04   -.811E+00 -.176E-01 -.278E+04   0.142E-03 -.166E-03 -.105E+01   -.491E-03 -.154E-03 0.103E-03
   0.261E-04 0.570E-04 0.278E+04   0.223E-05 -.129E-05 -.278E+04   -.656E-04 0.391E-04 -.105E+01   -.275E-04 -.556E-04 0.392E-03
   -.421E+00 0.693E+00 0.278E+04   0.421E+00 -.693E+00 -.278E+04   0.190E-05 0.285E-03 -.105E+01   0.437E-03 -.144E-03 0.103E-03
   -.176E-03 0.200E-04 0.278E+04   0.820E-06 -.473E-06 -.278E+04   0.507E-05 -.161E-05 -.105E+01   0.171E-03 -.177E-04 -.835E-04
   0.390E+00 -.711E+00 0.278E+04   -.390E+00 0.711E+00 -.278E+04   0.216E-03 -.379E-04 -.105E+01   -.386E-04 0.491E-03 0.371E-03
   0.198E-03 -.774E-04 0.278E+04   -.291E-05 0.168E-05 -.278E+04   -.793E-04 0.427E-04 -.105E+01   -.195E-03 0.806E-04 0.197E-03
   -.811E+00 0.180E-01 0.278E+04   0.811E+00 -.176E-01 -.278E+04   -.248E-03 -.144E-03 -.105E+01   0.320E-03 -.221E-03 0.301E-03
   -.390E+00 -.711E+00 0.278E+04   0.390E+00 0.711E+00 -.278E+04   -.254E-03 -.423E-04 -.105E+01   0.650E-04 0.250E-03 0.228E-03
   -.241E-02 0.139E-02 0.867E-01   0.276E-02 -.160E-02 -.762E-01   0.170E-03 -.984E-04 0.366E-02   0.323E-06 0.412E-07 0.857E-04
   -.423E+02 -.244E+02 0.688E+01   0.470E+02 0.271E+02 -.496E+01   -.461E+01 -.266E+01 -.188E+01   -.973E-05 -.580E-05 0.212E-04
   0.423E+02 -.244E+02 0.688E+01   -.470E+02 0.271E+02 -.496E+01   0.461E+01 -.266E+01 -.188E+01   0.998E-05 -.577E-05 0.209E-04
   0.668E-03 0.488E+02 0.688E+01   -.647E-03 -.543E+02 -.496E+01   0.150E-03 0.532E+01 -.188E+01   0.118E-06 0.115E-04 0.212E-04
   -.615E-04 0.354E-04 -.207E+02   0.595E-04 -.344E-04 0.150E+02   -.349E-05 0.198E-05 0.564E+01   -.559E-07 0.196E-06 0.130E-04
 -----------------------------------------------------------------------------------------------
   -.621E-03 0.360E-03 0.142E-01   0.247E-12 -.124E-13 -.645E-11   0.770E-03 -.445E-03 0.121E-01   -.289E-06 -.101E-06 -.103E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000366      0.000288      0.000504
     -1.25720      2.17753      0.00000         0.000444      0.000119      0.000511
     -2.51440      4.35506      0.00000         0.000057     -0.000035     -0.000357
      2.51440      0.00000      0.00000        -0.000242      0.000237      0.000503
      1.25720      2.17753      0.00000        -0.000001     -0.000000      0.002152
     -0.00000      4.35506      0.00000         0.000119     -0.000446      0.000503
      5.02879      0.00000      0.00000         0.000076     -0.000045     -0.000411
      3.77159      2.17753      0.00000        -0.000327      0.000090      0.000507
      2.51440      4.35506      0.00000        -0.000067     -0.000463      0.000507
      1.25720      0.72584     17.08710        -0.000008     -0.000024     -0.009928
      0.00000      2.90337     17.08710        -0.000031      0.000017     -0.009943
     -1.25720      5.08091     17.08710         0.000029      0.000021     -0.010601
      3.77159      0.72584     17.08710         0.000041     -0.000025     -0.010276
      2.51440      2.90337     17.08710         0.000015      0.000019     -0.009926
      1.25720      5.08091     17.08710        -0.000005      0.000053     -0.010382
      6.28599      0.72584     17.08710        -0.000048     -0.000022     -0.010384
      5.02879      2.90337     17.08710        -0.000002     -0.000036     -0.010599
      3.77159      5.08091     17.08710        -0.000027      0.000016     -0.010696
      2.51440      1.45169     15.03320        -0.000035      0.000021      0.009665
      1.25720      3.62922     15.03320         0.000005     -0.000034      0.009624
     -0.00000      5.80675     15.03320        -0.000076     -0.000059      0.007572
      5.02879      1.45169     15.03320         0.000011      0.000095      0.007572
      3.77159      3.62922     15.03320        -0.000015      0.000004      0.007255
      2.51440      5.80675     15.03320         0.000088     -0.000047      0.007512
      0.00000      1.45169     15.03320         0.000034      0.000008      0.009624
     -1.25720      3.62922     15.03320         0.000046     -0.000024      0.007114
     -2.51440      5.80675     15.03320        -0.000015      0.000013      0.007256
      0.00000      0.00000     13.00000         0.000089      0.000184      0.002248
     -1.25720      2.17753     13.00000         0.000174      0.000026      0.002254
     -2.51440      4.35506     13.00000        -0.000068      0.000041      0.002170
      2.51440      0.00000     13.00000        -0.000184      0.000226      0.002267
      1.25720      2.17753     13.00000        -0.000003      0.000002      0.000385
     -0.00000      4.35506     13.00000         0.000065     -0.000162      0.002223
      5.02879      0.00000     13.00000        -0.000083      0.000050      0.001866
      3.77159      2.17753     13.00000        -0.000287      0.000047      0.002237
      2.51440      4.35506     13.00000        -0.000114     -0.000166      0.002273
      1.25720      2.17753      6.50000         0.000520     -0.000300      0.013859
      2.15043      2.69326      6.86468         0.085653      0.049258      0.034220
      0.36398      2.69323      6.86468        -0.086351      0.049855      0.034428
      1.25718      1.14610      6.86468         0.000168     -0.098807      0.034220
      1.25720      2.17753      5.40596        -0.000009      0.000005     -0.119528
 -----------------------------------------------------------------------------------
    total drift:                                0.000148     -0.000085      0.016062


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -92.83676328 eV

  energy  without entropy=      -90.54701717  energy(sigma->0) =      -91.69189023
 


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


    POTLOK:  cpu time   15.50: real time   15.48


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


 stress matrix after NEB project (eV)
    -13.52660     -0.00218     -0.00042
     -0.00218    -13.52913      0.00024
     -0.00042      0.00024     -2.80515
  FORCES: max atom, RMS     0.119528    0.034600
  FORCE total and by dimension    0.221547    0.119528
  Stress total and by dimension   19.335851   13.529126
     LOOP+:  cpu time 1933.48: real time 1937.13
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node   233529. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      17644. kBytes
   fftplans  :      11384. kBytes
   grid      :      30044. kBytes
   one-center:        342. kBytes
   wavefun   :     144115. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1948.461
                            User time (sec):     1944.137
                          System time (sec):        4.324
                         Elapsed time (sec):     1952.455
  
                   Maximum memory used (kb):      509144.
                   Average memory used (kb):           0.
  
                          Minor page faults:       662517
                          Major page faults:            8
                 Voluntary context switches:          672
