 vasp.5.3.5 31Mar14 (build Oct 06 2014 10:04:39) complex                        
  
 executed on erc2-20140120-mkl_sc date 2017.04.20  21:49:01
 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 =       40
   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     =    RE    GGA type
   LEXCH   =    40    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    0.01: real time    0.01


----------------------------------------- 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   15.88: real time   15.87
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   27.89: real time   27.90
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   43.80: real time   43.83

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) : 0.2465542E+04  (-0.1301843E+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   =   -128376.13292935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.22805861
  PAW double counting   =     39871.50937498   -42292.29376337
  entropy T*S    EENTRO =        -0.55952622
  eigenvalues    EBANDS =      2196.90337939
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =      2465.54173404 eV

  energy without entropy =     2466.10126026  energy(sigma->0) =     2465.82149715


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




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


     EDDAV:  cpu time   27.84: real time   27.82
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   27.84: real time   27.87

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) :-0.2318920E+04  (-0.2194821E+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   =   -128376.13292935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.22805861
  PAW double counting   =     39871.50937498   -42292.29376337
  entropy T*S    EENTRO =        -1.25549754
  eigenvalues    EBANDS =      -121.32039867
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       146.62198466 eV

  energy without entropy =      147.87748220  energy(sigma->0) =      147.24973343


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




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


     EDDAV:  cpu time   28.52: real time   28.57
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   28.52: real time   28.92

 eigenvalue-minimisations  : 10014
 total energy-change (2. order) :-0.2161790E+03  (-0.1873933E+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   =   -128376.13292935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.22805861
  PAW double counting   =     39871.50937498   -42292.29376337
  entropy T*S    EENTRO =        -2.30987691
  eigenvalues    EBANDS =      -336.44497269
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -69.55696872 eV

  energy without entropy =      -67.24709182  energy(sigma->0) =      -68.40203027


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




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


     EDDAV:  cpu time   29.39: real time   29.38
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   29.39: real time   29.44

 eigenvalue-minimisations  : 10430
 total energy-change (2. order) :-0.9674129E+01  (-0.9560631E+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   =   -128376.13292935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.22805861
  PAW double counting   =     39871.50937498   -42292.29376337
  entropy T*S    EENTRO =        -2.32323365
  eigenvalues    EBANDS =      -346.10574478
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -79.23109756 eV

  energy without entropy =      -76.90786391  energy(sigma->0) =      -78.06948073


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




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


     EDDAV:  cpu time   37.14: real time   37.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.28: real time    1.28
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   38.43: real time   38.53

 eigenvalue-minimisations  : 14056
 total energy-change (2. order) :-0.2413281E+00  (-0.2412130E+00)
 number of electron     368.0000055 magnetization      38.5395625
 augmentation part      223.0632452 magnetization      34.7939137

 Broyden mixing:
  rms(total) = 0.15860E+01    rms(broyden)= 0.15849E+01
  rms(prec ) = 0.15862E+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   =   -128376.13292935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.22805861
  PAW double counting   =     39871.50937498   -42292.29376337
  entropy T*S    EENTRO =        -2.32337520
  eigenvalues    EBANDS =      -346.34693130
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -79.47242562 eV

  energy without entropy =      -77.14905043  energy(sigma->0) =      -78.31073802


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




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


    POTLOK:  cpu time   15.56: real time   15.55
    SETDIJ:  cpu time    0.05: real time    0.05
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   20.70: real time   20.68
    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    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.50: real time   41.52

 eigenvalue-minimisations  :  9888
 total energy-change (2. order) :-0.3078855E+01  (-0.3048772E+00)
 number of electron     368.0000051 magnetization      36.9269459
 augmentation part      224.0125780 magnetization      33.2178810

 Broyden mixing:
  rms(total) = 0.81959E+00    rms(broyden)= 0.81909E+00
  rms(prec ) = 0.84906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128344.83976218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.78999925
  PAW double counting   =     39897.31902858   -42315.73969495
  entropy T*S    EENTRO =        -2.30726963
  eigenvalues    EBANDS =      -380.66072147
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -82.55128040 eV

  energy without entropy =      -80.24401077  energy(sigma->0) =      -81.39764559


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




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


    POTLOK:  cpu time   15.36: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.56: real time    3.56
  RMM-DIIS:  cpu time   21.51: real time   21.49
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.23: real time   42.24

 eigenvalue-minimisations  : 10281
 total energy-change (2. order) :-0.3722407E+01  (-0.9284984E-01)
 number of electron     368.0000063 magnetization      36.7505991
 augmentation part      223.3440521 magnetization      32.9778800

 Broyden mixing:
  rms(total) = 0.31064E+01    rms(broyden)= 0.31061E+01
  rms(prec ) = 0.41933E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3972
  0.7259  0.0686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128367.34033796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.78073097
  PAW double counting   =     39928.68608392   -42352.37372948
  entropy T*S    EENTRO =        -1.90556871
  eigenvalues    EBANDS =      -357.00800612
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -86.27368738 eV

  energy without entropy =      -84.36811867  energy(sigma->0) =      -85.32090302


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   21.34: real time   21.42
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.90: real time   42.01

 eigenvalue-minimisations  : 10190
 total energy-change (2. order) : 0.2707398E+01  (-0.5565813E-01)
 number of electron     368.0000061 magnetization      35.9977552
 augmentation part      223.4075079 magnetization      32.3720956

 Broyden mixing:
  rms(total) = 0.89488E+00    rms(broyden)= 0.89388E+00
  rms(prec ) = 0.10735E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4102
  0.7558  0.4247  0.0502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128366.13978590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.77012444
  PAW double counting   =     39929.29361219   -42353.12283804
  entropy T*S    EENTRO =        -2.24648719
  eigenvalues    EBANDS =      -355.00805528
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.56628978 eV

  energy without entropy =      -81.31980259  energy(sigma->0) =      -82.44304619


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




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


    POTLOK:  cpu time   15.31: real time   15.30
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.39: real time    3.39
  RMM-DIIS:  cpu time   21.25: real time   21.24
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.76: real time   41.84

 eigenvalue-minimisations  : 10073
 total energy-change (2. order) :-0.7909038E+00  (-0.7048994E-01)
 number of electron     368.0000026 magnetization      34.0352313
 augmentation part      223.5412724 magnetization      30.5026633

 Broyden mixing:
  rms(total) = 0.16507E+01    rms(broyden)= 0.16506E+01
  rms(prec ) = 0.19076E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4847
  1.1050  0.6929  0.0511  0.0898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128347.10187634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.62240862
  PAW double counting   =     39924.34121635   -42348.01448351
  entropy T*S    EENTRO =        -2.37377456
  eigenvalues    EBANDS =      -374.71782409
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -84.35719353 eV

  energy without entropy =      -81.98341898  energy(sigma->0) =      -83.17030625


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




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


    POTLOK:  cpu time   15.31: real time   15.30
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.39: real time    3.39
  RMM-DIIS:  cpu time   21.00: real time   21.01
    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   41.69

 eigenvalue-minimisations  : 10029
 total energy-change (2. order) : 0.4590972E+00  (-0.3946993E-01)
 number of electron     368.0000055 magnetization      33.1130821
 augmentation part      223.6894881 magnetization      29.8099447

 Broyden mixing:
  rms(total) = 0.48933E+00    rms(broyden)= 0.48913E+00
  rms(prec ) = 0.52114E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4661
  1.1685  0.6990  0.3270  0.0512  0.0850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128353.69329554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.08540280
  PAW double counting   =     39916.78271252   -42340.43579924
  entropy T*S    EENTRO =        -2.30447886
  eigenvalues    EBANDS =      -367.21977800
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.89809633 eV

  energy without entropy =      -81.59361746  energy(sigma->0) =      -82.74585689


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: 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    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.64: real time   41.65

 eigenvalue-minimisations  :  9970
 total energy-change (2. order) :-0.2976736E+00  (-0.3000786E-01)
 number of electron     368.0000053 magnetization      29.8661189
 augmentation part      223.6201649 magnetization      26.7008319

 Broyden mixing:
  rms(total) = 0.79412E+00    rms(broyden)= 0.79405E+00
  rms(prec ) = 0.86932E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5680
  1.5940  0.8874  0.6746  0.0512  0.0860  0.1151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128353.60797518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.08046898
  PAW double counting   =     39914.53444731   -42338.86529967
  entropy T*S    EENTRO =        -2.31416374
  eigenvalues    EBANDS =      -366.91038759
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -84.19576990 eV

  energy without entropy =      -81.88160616  energy(sigma->0) =      -83.03868803


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.22: real time    0.22
    EDDIAG:  cpu time    3.38: real time    3.38
  RMM-DIIS:  cpu time   20.85: real time   20.84
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.08: real time    0.08
    CHARGE:  cpu time    1.32: real time    1.32
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.70: real time   41.70

 eigenvalue-minimisations  :  9896
 total energy-change (2. order) :-0.3377716E+00  (-0.2800814E-01)
 number of electron     368.0000050 magnetization      28.9415217
 augmentation part      223.3681225 magnetization      26.2771316

 Broyden mixing:
  rms(total) = 0.50914E+00    rms(broyden)= 0.50905E+00
  rms(prec ) = 0.55249E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5441
  1.7372  0.9230  0.6786  0.2212  0.0512  0.0857  0.1119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128360.17776298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.07419251
  PAW double counting   =     39906.28314798   -42332.90964282
  entropy T*S    EENTRO =        -2.29700510
  eigenvalues    EBANDS =      -358.39361105
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -84.53354146 eV

  energy without entropy =      -82.23653636  energy(sigma->0) =      -83.38503891


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




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


    POTLOK:  cpu time   15.53: real time   15.60
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.39: real time    3.39
  RMM-DIIS:  cpu time   21.07: real time   21.06
    ORTHCH:  cpu time    0.77: real time    0.77
       DOS:  cpu time    0.02: real time    0.02
    CHARGE:  cpu time    2.01: real time    2.01
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   42.85: real time   42.95

 eigenvalue-minimisations  :  9965
 total energy-change (2. order) :-0.1555514E+00  (-0.2125398E-01)
 number of electron     368.0000049 magnetization      26.1623816
 augmentation part      223.3977932 magnetization      23.6796596

 Broyden mixing:
  rms(total) = 0.54223E+00    rms(broyden)= 0.54215E+00
  rms(prec ) = 0.59449E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7020
  2.6711  1.1465  0.7786  0.6612  0.0512  0.0856  0.1200  0.1021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128358.30205239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.96713817
  PAW double counting   =     39901.53885439   -42328.02047744
  entropy T*S    EENTRO =        -2.29992410
  eigenvalues    EBANDS =      -360.45977145
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -84.68909282 eV

  energy without entropy =      -82.38916872  energy(sigma->0) =      -83.53913077


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




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


    POTLOK:  cpu time   15.43: real time   15.41
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.39
  RMM-DIIS:  cpu time   20.70: real time   20.68
    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   41.32: real time   41.32

 eigenvalue-minimisations  :  9828
 total energy-change (2. order) :-0.3977953E+00  (-0.2825564E-01)
 number of electron     368.0000051 magnetization      25.1057455
 augmentation part      223.6827604 magnetization      23.1865786

 Broyden mixing:
  rms(total) = 0.74698E+00    rms(broyden)= 0.74691E+00
  rms(prec ) = 0.82512E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  3.4245  1.2294  0.8135  0.6656  0.0512  0.1334  0.1167  0.0861  0.0957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128349.39752020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.52208759
  PAW double counting   =     39884.66738012   -42309.32565148
  entropy T*S    EENTRO =        -2.29441390
  eigenvalues    EBANDS =      -371.14591027
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08688813 eV

  energy without entropy =      -82.79247423  energy(sigma->0) =      -83.93968118


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   20.82: real time   20.81
    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   41.38: real time   41.38

 eigenvalue-minimisations  :  9877
 total energy-change (2. order) : 0.7338702E-01  (-0.1753424E-01)
 number of electron     368.0000050 magnetization      23.9773134
 augmentation part      223.7451329 magnetization      22.2877047

 Broyden mixing:
  rms(total) = 0.22790E+00    rms(broyden)= 0.22777E+00
  rms(prec ) = 0.26086E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8766
  4.8589  1.2904  0.8627  0.6450  0.6450  0.0512  0.1241  0.1110  0.0856  0.0921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128347.71342964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.42466296
  PAW double counting   =     39880.71019792   -42305.00216925
  entropy T*S    EENTRO =        -2.29876346
  eigenvalues    EBANDS =      -373.02113964
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.01350111 eV

  energy without entropy =      -82.71473765  energy(sigma->0) =      -83.86411938


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.06: real time    0.06
    EDDIAG:  cpu time    3.48: real time    3.48
  RMM-DIIS:  cpu time   20.61: real time   20.59
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.27: real time   41.28

 eigenvalue-minimisations  :  9822
 total energy-change (2. order) :-0.1015333E+00  (-0.8295453E-02)
 number of electron     368.0000052 magnetization      23.5503002
 augmentation part      223.5529339 magnetization      22.0826198

 Broyden mixing:
  rms(total) = 0.39904E+00    rms(broyden)= 0.39900E+00
  rms(prec ) = 0.44118E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8946
  5.6326  1.3345  0.9127  0.6917  0.6917  0.0512  0.1239  0.1123  0.1123  0.0858
  0.0923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128353.58783527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.58106933
  PAW double counting   =     39886.95940707   -42312.43441366
  entropy T*S    EENTRO =        -2.28780236
  eigenvalues    EBANDS =      -366.23259949
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.11503438 eV

  energy without entropy =      -82.82723202  energy(sigma->0) =      -83.97113320


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.21: real time    0.21
    EDDIAG:  cpu time    3.46: real time    3.46
  RMM-DIIS:  cpu time   20.89: real time   20.87
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.69: real time   41.70

 eigenvalue-minimisations  :  9912
 total energy-change (2. order) : 0.2923244E-01  (-0.4715498E-02)
 number of electron     368.0000053 magnetization      23.3030565
 augmentation part      223.4912056 magnetization      21.9326777

 Broyden mixing:
  rms(total) = 0.10966E+00    rms(broyden)= 0.10958E+00
  rms(prec ) = 0.12199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8941
  6.0142  1.4049  0.9372  0.7284  0.6711  0.4071  0.0512  0.1256  0.0856  0.1110
  0.0921  0.1008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128355.58452665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.63816401
  PAW double counting   =     39889.52018627   -42315.34562260
  entropy T*S    EENTRO =        -2.28420891
  eigenvalues    EBANDS =      -363.91693405
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08580194 eV

  energy without entropy =      -82.80159303  energy(sigma->0) =      -83.94369749


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




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


    POTLOK:  cpu time   15.35: real time   15.33
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.48: real time    3.48
  RMM-DIIS:  cpu time   20.87: real time   20.85
    ORTHCH:  cpu time    0.49: real time    0.49
       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   41.50: real time   41.52

 eigenvalue-minimisations  :  9868
 total energy-change (2. order) :-0.2205890E-01  (-0.2552879E-02)
 number of electron     368.0000053 magnetization      23.0682429
 augmentation part      223.5312824 magnetization      21.7781317

 Broyden mixing:
  rms(total) = 0.21279E+00    rms(broyden)= 0.21277E+00
  rms(prec ) = 0.23398E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9071
  6.4439  1.5664  0.9837  0.8096  0.6550  0.6550  0.0512  0.1254  0.1162  0.1120
  0.0857  0.0913  0.0969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128354.35549446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.60237418
  PAW double counting   =     39890.34349425   -42315.77323115
  entropy T*S    EENTRO =        -2.28006403
  eigenvalues    EBANDS =      -365.53207963
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.10786084 eV

  energy without entropy =      -82.82779681  energy(sigma->0) =      -83.96782883


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   20.64: real time   20.62
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.23: real time   41.24

 eigenvalue-minimisations  :  9807
 total energy-change (2. order) : 0.1877992E-01  (-0.1932042E-02)
 number of electron     368.0000054 magnetization      23.0018581
 augmentation part      223.5948881 magnetization      21.7836289

 Broyden mixing:
  rms(total) = 0.55394E-01    rms(broyden)= 0.55341E-01
  rms(prec ) = 0.62081E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8921
  6.6102  1.6390  0.9525  0.7747  0.7747  0.7099  0.3537  0.0512  0.1260  0.1123
  0.1123  0.0857  0.0920  0.0953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.54976312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.55694245
  PAW double counting   =     39891.24013757   -42316.16186345
  entropy T*S    EENTRO =        -2.27759346
  eigenvalues    EBANDS =      -367.78408093
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08908093 eV

  energy without entropy =      -82.81148747  energy(sigma->0) =      -83.95028420


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




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


    POTLOK:  cpu time   15.43: real time   15.43
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.48: real time    3.48
  RMM-DIIS:  cpu time   24.31: real time   24.29
    ORTHCH:  cpu time    0.47: real time    0.47
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    1.31: real time    1.31
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   45.07: real time   45.09

 eigenvalue-minimisations  : 10060
 total energy-change (2. order) :-0.2352761E-02  (-0.5276072E-03)
 number of electron     368.0000054 magnetization      22.9043611
 augmentation part      223.5866281 magnetization      21.7047518

 Broyden mixing:
  rms(total) = 0.10263E+00    rms(broyden)= 0.10262E+00
  rms(prec ) = 0.11402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9208
  6.9322  1.9176  1.0844  1.0844  0.8267  0.6411  0.5457  0.0512  0.1264  0.0857
  0.1135  0.1135  0.1041  0.0916  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.75113548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.56740012
  PAW double counting   =     39892.76748569   -42317.69065162
  entropy T*S    EENTRO =        -2.27769405
  eigenvalues    EBANDS =      -367.59397834
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.09143369 eV

  energy without entropy =      -82.81373964  energy(sigma->0) =      -83.95258666


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




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


    POTLOK:  cpu time   15.45: real time   15.44
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   20.83: real time   20.81
    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   41.49: real time   41.49

 eigenvalue-minimisations  :  9926
 total energy-change (2. order) : 0.2213737E-02  (-0.3795259E-03)
 number of electron     368.0000054 magnetization      22.8922749
 augmentation part      223.5605590 magnetization      21.7199221

 Broyden mixing:
  rms(total) = 0.41167E-01    rms(broyden)= 0.41146E-01
  rms(prec ) = 0.46514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8851
  6.9905  1.9991  1.0874  1.0874  0.8297  0.6370  0.5574  0.1950  0.0512  0.1255
  0.1180  0.1120  0.0857  0.0997  0.0928  0.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128353.43432611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59539791
  PAW double counting   =     39895.63827967   -42320.63505265
  entropy T*S    EENTRO =        -2.27844844
  eigenvalues    EBANDS =      -366.86221033
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08921995 eV

  energy without entropy =      -82.81077151  energy(sigma->0) =      -83.94999573


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




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


    POTLOK:  cpu time   15.36: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.52: real time    3.52
  RMM-DIIS:  cpu time   21.31: real time   21.30
    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    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.98: real time   41.99

 eigenvalue-minimisations  : 10162
 total energy-change (2. order) : 0.3531173E-04  (-0.1131317E-03)
 number of electron     368.0000054 magnetization      22.8708676
 augmentation part      223.5580492 magnetization      21.7039997

 Broyden mixing:
  rms(total) = 0.31218E-01    rms(broyden)= 0.31211E-01
  rms(prec ) = 0.35574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9005
  7.1102  2.2327  1.1440  0.9697  0.9697  0.8033  0.6437  0.5404  0.0512  0.1266
  0.1239  0.1123  0.1123  0.0857  0.0984  0.0923  0.0923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128353.47370191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59865969
  PAW double counting   =     39896.14395051   -42321.13562550
  entropy T*S    EENTRO =        -2.27881913
  eigenvalues    EBANDS =      -366.83078831
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08918464 eV

  energy without entropy =      -82.81036551  energy(sigma->0) =      -83.94977508


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   20.83: real time   20.82
    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   41.38: real time   41.41

 eigenvalue-minimisations  :  9906
 total energy-change (2. order) : 0.1115927E-02  (-0.1144112E-03)
 number of electron     368.0000054 magnetization      22.8684884
 augmentation part      223.5599663 magnetization      21.7173141

 Broyden mixing:
  rms(total) = 0.21629E-01    rms(broyden)= 0.21620E-01
  rms(prec ) = 0.23615E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8665
  7.1236  2.2706  1.1617  0.9884  0.9884  0.8101  0.6441  0.5415  0.0512  0.1741
  0.1272  0.1226  0.1124  0.1124  0.0857  0.0978  0.0924  0.0924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128353.34802631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.60082832
  PAW double counting   =     39897.55970020   -42322.47078901
  entropy T*S    EENTRO =        -2.27936981
  eigenvalues    EBANDS =      -367.03755209
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08806871 eV

  energy without entropy =      -82.80869891  energy(sigma->0) =      -83.94838381


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




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


    POTLOK:  cpu time   15.41: real time   15.40
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.45: real time    3.44
  RMM-DIIS:  cpu time   21.43: real time   21.41
    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    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   42.10: real time   42.11

 eigenvalue-minimisations  : 10231
 total energy-change (2. order) : 0.2142882E-03  (-0.2535429E-04)
 number of electron     368.0000054 magnetization      22.8643077
 augmentation part      223.5599838 magnetization      21.7150766

 Broyden mixing:
  rms(total) = 0.10540E-01    rms(broyden)= 0.10535E-01
  rms(prec ) = 0.11698E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8832
  7.1486  2.4131  1.3470  1.0230  1.0230  0.9040  0.7412  0.6346  0.5403  0.0512
  0.1278  0.1250  0.0857  0.1133  0.1126  0.1076  0.0978  0.0923  0.0923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128353.32584729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.60065273
  PAW double counting   =     39897.75679591   -42322.66061411
  entropy T*S    EENTRO =        -2.27938255
  eigenvalues    EBANDS =      -367.06659910
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08785442 eV

  energy without entropy =      -82.80847187  energy(sigma->0) =      -83.94816315


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




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


    POTLOK:  cpu time   15.45: real time   15.44
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.60: real time    3.60
  RMM-DIIS:  cpu time   20.97: real time   20.96
    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   41.83: real time   41.86

 eigenvalue-minimisations  :  9965
 total energy-change (2. order) :-0.1159592E-04  (-0.2202086E-04)
 number of electron     368.0000054 magnetization      22.8643658
 augmentation part      223.5595984 magnetization      21.7186816

 Broyden mixing:
  rms(total) = 0.13527E-01    rms(broyden)= 0.13525E-01
  rms(prec ) = 0.14961E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8517
  7.1526  2.4459  1.3945  1.0253  1.0253  0.9305  0.7563  0.6361  0.5408  0.0512
  0.0857  0.1266  0.1266  0.1235  0.1129  0.1129  0.0923  0.0923  0.0978  0.1050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128353.20607337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59842934
  PAW double counting   =     39898.28040853   -42323.17549724
  entropy T*S    EENTRO =        -2.27943173
  eigenvalues    EBANDS =      -367.19284154
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08786602 eV

  energy without entropy =      -82.80843429  energy(sigma->0) =      -83.94815015


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




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


    POTLOK:  cpu time   15.48: real time   15.62
    SETDIJ:  cpu time    0.03: real time    0.09
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   21.27: real time   21.25
    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   41.97: real time   42.20

 eigenvalue-minimisations  : 10202
 total energy-change (2. order) : 0.5825700E-04  (-0.6195225E-05)
 number of electron     368.0000054 magnetization      22.8695286
 augmentation part      223.5597020 magnetization      21.7245827

 Broyden mixing:
  rms(total) = 0.42831E-02    rms(broyden)= 0.42803E-02
  rms(prec ) = 0.48575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8629
  7.1647  2.5456  1.4508  1.1115  1.0318  1.0318  0.8382  0.6674  0.6340  0.5352
  0.0512  0.1283  0.1253  0.0857  0.1139  0.1131  0.1112  0.0923  0.0923  0.0993
  0.0976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128353.16565979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59787588
  PAW double counting   =     39898.36923793   -42323.26251610
  entropy T*S    EENTRO =        -2.27944060
  eigenvalues    EBANDS =      -367.23444507
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08780776 eV

  energy without entropy =      -82.80836716  energy(sigma->0) =      -83.94808746


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.38: real time    3.38
  RMM-DIIS:  cpu time   21.23: real time   21.21
    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   41.77: real time   41.78

 eigenvalue-minimisations  :  9904
 total energy-change (2. order) : 0.3187959E-04  (-0.1231253E-04)
 number of electron     368.0000054 magnetization      22.8719190
 augmentation part      223.5608744 magnetization      21.7285934

 Broyden mixing:
  rms(total) = 0.85073E-02    rms(broyden)= 0.85063E-02
  rms(prec ) = 0.93398E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8453
  7.1683  2.6040  1.5469  1.2144  1.0460  1.0460  0.8605  0.6975  0.6352  0.5369
  0.0512  0.1313  0.1283  0.1246  0.0857  0.1155  0.1114  0.1114  0.0923  0.0923
  0.0980  0.0980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.96693947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59634192
  PAW double counting   =     39898.49906930   -42323.38790583
  entropy T*S    EENTRO =        -2.27936957
  eigenvalues    EBANDS =      -367.43611222
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08777588 eV

  energy without entropy =      -82.80840631  energy(sigma->0) =      -83.94809110


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




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


    POTLOK:  cpu time   15.37: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.51: real time    3.50
  RMM-DIIS:  cpu time   21.16: real time   21.14
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.84: real time   41.84

 eigenvalue-minimisations  : 10050
 total energy-change (2. order) :-0.5476322E-06  (-0.4661196E-05)
 number of electron     368.0000054 magnetization      22.8742600
 augmentation part      223.5612943 magnetization      21.7315608

 Broyden mixing:
  rms(total) = 0.35133E-02    rms(broyden)= 0.35118E-02
  rms(prec ) = 0.41301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8518
  7.1665  2.7016  1.8822  1.2411  1.0402  1.0402  0.8896  0.7304  0.6310  0.5484
  0.5006  0.0512  0.1284  0.1254  0.0857  0.1160  0.1136  0.1117  0.1071  0.0923
  0.0923  0.0980  0.0969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.86519031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59567071
  PAW double counting   =     39898.54891534   -42323.43685091
  entropy T*S    EENTRO =        -2.27943581
  eigenvalues    EBANDS =      -367.53802544
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08777643 eV

  energy without entropy =      -82.80834062  energy(sigma->0) =      -83.94805852


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.48: real time    3.47
  RMM-DIIS:  cpu time   20.95: real time   20.93
    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   41.59: real time   41.60

 eigenvalue-minimisations  : 10018
 total energy-change (2. order) :-0.6324389E-04  (-0.3541391E-05)
 number of electron     368.0000054 magnetization      22.8771354
 augmentation part      223.5611843 magnetization      21.7346953

 Broyden mixing:
  rms(total) = 0.61919E-02    rms(broyden)= 0.61914E-02
  rms(prec ) = 0.69364E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8593
  7.1626  2.9673  2.2577  1.2509  1.0461  1.0461  0.9554  0.7915  0.6414  0.6414
  0.5339  0.0512  0.1290  0.1265  0.1232  0.1146  0.1115  0.1115  0.0857  0.1001
  0.0979  0.0923  0.0923  0.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.76505055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59488786
  PAW double counting   =     39898.55983873   -42323.45064600
  entropy T*S    EENTRO =        -2.27942665
  eigenvalues    EBANDS =      -367.63458307
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08783967 eV

  energy without entropy =      -82.80841303  energy(sigma->0) =      -83.94812635


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.51: real time    3.54
  RMM-DIIS:  cpu time   20.79: real time   20.78
    ORTHCH:  cpu time    0.47: real time    0.47
       DOS:  cpu time    0.09: real time    0.09
    CHARGE:  cpu time    1.27: real time    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.55: real time   41.59

 eigenvalue-minimisations  :  9930
 total energy-change (2. order) :-0.9237884E-04  (-0.4291791E-05)
 number of electron     368.0000054 magnetization      22.8785656
 augmentation part      223.5609411 magnetization      21.7363487

 Broyden mixing:
  rms(total) = 0.17567E-02    rms(broyden)= 0.17559E-02
  rms(prec ) = 0.19948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8535
  7.1638  3.0978  2.3162  1.2853  1.0362  1.0362  0.9723  0.8053  0.6495  0.6495
  0.5279  0.4691  0.0512  0.1284  0.1260  0.1235  0.1143  0.1116  0.1116  0.0857
  0.0997  0.0979  0.0923  0.0923  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.62939099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59403157
  PAW double counting   =     39898.55751533   -42323.45289030
  entropy T*S    EENTRO =        -2.27951270
  eigenvalues    EBANDS =      -367.76482496
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08793205 eV

  energy without entropy =      -82.80841936  energy(sigma->0) =      -83.94817570


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




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


    POTLOK:  cpu time   15.37: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.44
  RMM-DIIS:  cpu time   21.86: real time   21.84
    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   42.43: real time   42.47

 eigenvalue-minimisations  : 10058
 total energy-change (2. order) :-0.9303691E-04  (-0.1757035E-05)
 number of electron     368.0000054 magnetization      22.8811512
 augmentation part      223.5607778 magnetization      21.7391934

 Broyden mixing:
  rms(total) = 0.33229E-02    rms(broyden)= 0.33226E-02
  rms(prec ) = 0.36158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8761
  7.1677  3.5475  2.4335  1.4963  1.0502  1.0502  1.0939  0.9130  0.7714  0.6374
  0.6374  0.5361  0.0512  0.1286  0.1264  0.1244  0.0857  0.1153  0.1153  0.1112
  0.1112  0.0995  0.0979  0.0923  0.0923  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.55806513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59381595
  PAW double counting   =     39898.53449033   -42323.43190461
  entropy T*S    EENTRO =        -2.27950141
  eigenvalues    EBANDS =      -367.83400022
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08802509 eV

  energy without entropy =      -82.80852368  energy(sigma->0) =      -83.94827439


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




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


    POTLOK:  cpu time   15.37: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.42: real time    3.42
  RMM-DIIS:  cpu time   20.76: real time   20.75
    ORTHCH:  cpu time    0.50: 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   41.36: real time   41.37

 eigenvalue-minimisations  :  9871
 total energy-change (2. order) :-0.1706615E-03  (-0.4441358E-05)
 number of electron     368.0000054 magnetization      22.8823522
 augmentation part      223.5605215 magnetization      21.7408830

 Broyden mixing:
  rms(total) = 0.10792E-02    rms(broyden)= 0.10786E-02
  rms(prec ) = 0.13241E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8980
  7.1704  3.9429  2.4852  1.6666  1.2164  1.0510  1.0510  0.8621  0.8621  0.7327
  0.6359  0.5904  0.5352  0.0512  0.1286  0.1270  0.1247  0.0857  0.1141  0.1141
  0.1115  0.1107  0.0994  0.0979  0.0923  0.0923  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.41771831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59340355
  PAW double counting   =     39898.48802498   -42323.38901262
  entropy T*S    EENTRO =        -2.27949831
  eigenvalues    EBANDS =      -367.97053505
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08819575 eV

  energy without entropy =      -82.80869744  energy(sigma->0) =      -83.94844660


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.48: real time    3.48
  RMM-DIIS:  cpu time   20.85: real time   20.84
    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   41.49: real time   41.54

 eigenvalue-minimisations  :  9951
 total energy-change (2. order) :-0.1120202E-03  (-0.2933555E-05)
 number of electron     368.0000054 magnetization      22.8831219
 augmentation part      223.5606602 magnetization      21.7420269

 Broyden mixing:
  rms(total) = 0.22485E-02    rms(broyden)= 0.22483E-02
  rms(prec ) = 0.24740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9075
  7.1745  4.4329  2.5437  1.9137  1.3021  1.0514  1.0514  0.9171  0.9171  0.7564
  0.6362  0.6139  0.5357  0.0512  0.1284  0.1260  0.1260  0.0857  0.1199  0.1166
  0.1119  0.1119  0.1107  0.0994  0.0979  0.0923  0.0923  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.28732153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59238371
  PAW double counting   =     39898.46587817   -42323.36707861
  entropy T*S    EENTRO =        -2.27947899
  eigenvalues    EBANDS =      -368.09983053
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08830777 eV

  energy without entropy =      -82.80882879  energy(sigma->0) =      -83.94856828


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




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


    POTLOK:  cpu time   15.39: real time   15.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.61: real time    3.60
  RMM-DIIS:  cpu time   21.01: real time   21.00
    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   41.81: real time   41.82

 eigenvalue-minimisations  : 10025
 total energy-change (2. order) :-0.4726426E-04  (-0.1277434E-05)
 number of electron     368.0000054 magnetization      22.8835438
 augmentation part      223.5607589 magnetization      21.7427208

 Broyden mixing:
  rms(total) = 0.70206E-03    rms(broyden)= 0.70165E-03
  rms(prec ) = 0.78078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9129
  7.1816  4.8345  2.5959  2.0743  1.3041  1.0480  1.0480  0.9330  0.9330  0.7565
  0.6365  0.6181  0.5353  0.4240  0.0512  0.0857  0.1287  0.1271  0.1247  0.0923
  0.0923  0.0937  0.0979  0.0994  0.1150  0.1144  0.1112  0.1112  0.1076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.19770827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59175692
  PAW double counting   =     39898.45450720   -42323.35580516
  entropy T*S    EENTRO =        -2.27947983
  eigenvalues    EBANDS =      -368.18876590
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08835504 eV

  energy without entropy =      -82.80887520  energy(sigma->0) =      -83.94861512


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




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


    POTLOK:  cpu time   15.37: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   21.43: real time   21.42
    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    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   42.09: real time   42.09

 eigenvalue-minimisations  : 10221
 total energy-change (2. order) :-0.8908268E-05  (-0.2592760E-06)
 number of electron     368.0000054 magnetization      22.8841587
 augmentation part      223.5607541 magnetization      21.7434919

 Broyden mixing:
  rms(total) = 0.12993E-02    rms(broyden)= 0.12992E-02
  rms(prec ) = 0.14418E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9379
  7.2045  5.6156  2.7243  2.2578  1.2811  1.0367  1.0367  1.0062  1.0062  0.7628
  0.7628  0.6357  0.6099  0.5360  0.0512  0.0857  0.1287  0.1272  0.1249  0.1209
  0.1149  0.1127  0.1127  0.1104  0.0923  0.0923  0.0937  0.0995  0.0979  0.0965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.15643570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59165759
  PAW double counting   =     39898.45547082   -42323.35681242
  entropy T*S    EENTRO =        -2.27947473
  eigenvalues    EBANDS =      -368.22990949
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08836394 eV

  energy without entropy =      -82.80888921  energy(sigma->0) =      -83.94862658


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




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


    POTLOK:  cpu time   15.42: real time   15.41
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.44
  RMM-DIIS:  cpu time   20.97: real time   20.95
    ORTHCH:  cpu time    0.49: 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    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   41.65: real time   41.71

 eigenvalue-minimisations  : 10029
 total energy-change (2. order) :-0.5186579E-05  (-0.2586238E-06)
 number of electron     368.0000054 magnetization      22.8842344
 augmentation part      223.5607208 magnetization      21.7437940

 Broyden mixing:
  rms(total) = 0.44757E-03    rms(broyden)= 0.44728E-03
  rms(prec ) = 0.53044E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9254
  7.2120  5.7936  2.7598  2.2922  1.2730  1.0340  1.0340  1.0164  1.0164  0.7730
  0.7730  0.6363  0.6072  0.5359  0.2689  0.0512  0.1287  0.1270  0.1249  0.0857
  0.1214  0.1149  0.1122  0.1122  0.1105  0.0994  0.0979  0.0923  0.0923  0.0937
  0.0963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.09795494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59163803
  PAW double counting   =     39898.46196924   -42323.36334949
  entropy T*S    EENTRO =        -2.27947836
  eigenvalues    EBANDS =      -368.28833360
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08836913 eV

  energy without entropy =      -82.80889077  energy(sigma->0) =      -83.94862995


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   21.81: real time   21.79
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.32: real time    1.32
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   42.52: real time   42.53

 eigenvalue-minimisations  : 10450
 total energy-change (2. order) :-0.3254390E-06  (-0.2013274E-07)
 number of electron     368.0000054 magnetization      22.8844047
 augmentation part      223.5607110 magnetization      21.7439990

 Broyden mixing:
  rms(total) = 0.39045E-03    rms(broyden)= 0.39039E-03
  rms(prec ) = 0.46268E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9475
  7.2419  6.2762  2.8958  2.3847  1.2089  1.2089  1.0437  1.0437  0.9789  0.9789
  0.7822  0.7077  0.6287  0.6287  0.5361  0.0512  0.1286  0.1273  0.1262  0.1242
  0.0857  0.1150  0.1127  0.1127  0.1102  0.1101  0.0994  0.0979  0.0923  0.0923
  0.0937  0.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.08915344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59165487
  PAW double counting   =     39898.46611564   -42323.36741478
  entropy T*S    EENTRO =        -2.27947584
  eigenvalues    EBANDS =      -368.29723588
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08836946 eV

  energy without entropy =      -82.80889361  energy(sigma->0) =      -83.94863153


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




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


    POTLOK:  cpu time   15.41: real time   15.40
    SETDIJ:  cpu time    0.05: real time    0.05
    EDDIAG:  cpu time    3.45: real time    3.45
  RMM-DIIS:  cpu time   19.73: real time   19.72
    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    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   40.43: real time   40.43

 eigenvalue-minimisations  :  9412
 total energy-change (2. order) :-0.7319322E-06  (-0.3300229E-07)
 number of electron     368.0000054 magnetization      22.8844359
 augmentation part      223.5606884 magnetization      21.7441067

 Broyden mixing:
  rms(total) = 0.27730E-03    rms(broyden)= 0.27724E-03
  rms(prec ) = 0.31314E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9271
  7.2467  6.3349  2.9105  2.3946  1.2192  1.2192  1.0446  1.0446  0.9853  0.9853
  0.7844  0.7187  0.6289  0.6289  0.5362  0.0512  0.1424  0.1293  0.1273  0.1252
  0.1246  0.0857  0.1146  0.1146  0.1110  0.1110  0.1060  0.0994  0.0979  0.0923
  0.0923  0.0936  0.0945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.06470301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59173830
  PAW double counting   =     39898.48340618   -42323.38435382
  entropy T*S    EENTRO =        -2.27947411
  eigenvalues    EBANDS =      -368.32212373
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08837019 eV

  energy without entropy =      -82.80889607  energy(sigma->0) =      -83.94863313


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




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


    POTLOK:  cpu time   15.38: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: real time    3.46
  RMM-DIIS:  cpu time   15.68: real time   15.67
    ORTHCH:  cpu time    0.50: real time    0.49
       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   36.33: real time   36.34

 eigenvalue-minimisations  :  7267
 total energy-change (2. order) :-0.9241921E-07  (-0.3524064E-08)
 number of electron     368.0000054 magnetization      22.8845618
 augmentation part      223.5606875 magnetization      21.7442464

 Broyden mixing:
  rms(total) = 0.11389E-03    rms(broyden)= 0.11383E-03
  rms(prec ) = 0.14064E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9319
  7.2490  6.4327  2.9140  2.4099  1.2459  1.2459  1.0310  1.0310  1.0506  0.9899
  0.9899  0.7740  0.6696  0.6312  0.6061  0.5359  0.0512  0.1288  0.1282  0.1268
  0.1245  0.0857  0.1150  0.1150  0.1120  0.1120  0.1102  0.0979  0.0994  0.0996
  0.0923  0.0923  0.0936  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.05953955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59174968
  PAW double counting   =     39898.48746494   -42323.38833802
  entropy T*S    EENTRO =        -2.27947269
  eigenvalues    EBANDS =      -368.32737465
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08837028 eV

  energy without entropy =      -82.80889759  energy(sigma->0) =      -83.94863393


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.15: real time    0.15
    EDDIAG:  cpu time    3.80: real time    3.80
  RMM-DIIS:  cpu time   16.50: real time   16.49
    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    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   37.61: real time   37.62

 eigenvalue-minimisations  :  7583
 total energy-change (2. order) :-0.2211382E-06  (-0.1335607E-07)
 number of electron     368.0000054 magnetization      22.8845621
 augmentation part      223.5607220 magnetization      21.7442833

 Broyden mixing:
  rms(total) = 0.64267E-04    rms(broyden)= 0.64249E-04
  rms(prec ) = 0.95427E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9250
  7.2484  6.4461  2.9222  2.4129  1.3586  1.2352  1.0315  1.0315  1.0055  1.0055
  1.0213  0.7839  0.6882  0.6358  0.6031  0.5367  0.5301  0.0512  0.1288  0.1282
  0.1268  0.1245  0.0857  0.1155  0.1144  0.1121  0.1121  0.1105  0.0979  0.0994
  0.0995  0.0923  0.0923  0.0936  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.03612491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59177680
  PAW double counting   =     39898.50628490   -42323.40682121
  entropy T*S    EENTRO =        -2.27946826
  eigenvalues    EBANDS =      -368.35115782
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08837050 eV

  energy without entropy =      -82.80890224  energy(sigma->0) =      -83.94863637


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




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


    POTLOK:  cpu time   15.47: real time   15.46
    SETDIJ:  cpu time    0.03: real time    0.06
    EDDIAG:  cpu time    4.50: real time    4.49
  RMM-DIIS:  cpu time   14.28: real time   14.27
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.33: real time    1.33
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   36.15: real time   36.18

 eigenvalue-minimisations  :  6395
 total energy-change (2. order) :-0.1381704E-06  (-0.2880625E-08)
 number of electron     368.0000054 magnetization      22.8845557
 augmentation part      223.5607230 magnetization      21.7442807

 Broyden mixing:
  rms(total) = 0.14634E-03    rms(broyden)= 0.14633E-03
  rms(prec ) = 0.16658E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9177
  7.2477  6.4567  2.9369  2.4139  1.5401  1.2264  1.0325  1.0325  1.0556  1.0556
  0.9865  0.8726  0.7554  0.5358  0.6558  0.6202  0.6141  0.0512  0.0857  0.1289
  0.1282  0.1269  0.1246  0.1204  0.1155  0.1142  0.1121  0.1121  0.1104  0.0979
  0.0994  0.0994  0.0923  0.0923  0.0936  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.02107110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59177575
  PAW double counting   =     39898.51433372   -42323.41484094
  entropy T*S    EENTRO =        -2.27946726
  eigenvalues    EBANDS =      -368.36624081
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08837064 eV

  energy without entropy =      -82.80890338  energy(sigma->0) =      -83.94863701


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




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


    POTLOK:  cpu time   15.29: real time   15.28
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.46: real time    3.46
  RMM-DIIS:  cpu time   14.42: real time   14.41
    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    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   34.99: real time   35.12

 eigenvalue-minimisations  :  6593
 total energy-change (2. order) :-0.1767185E-06  (-0.4036124E-08)
 number of electron     368.0000054 magnetization      22.8845503
 augmentation part      223.5607239 magnetization      21.7442774

 Broyden mixing:
  rms(total) = 0.48861E-04    rms(broyden)= 0.48833E-04
  rms(prec ) = 0.65871E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9028
  7.2479  6.4583  2.9436  2.4146  1.5793  1.2442  1.0307  1.0307  1.0609  1.0609
  0.9319  0.9319  0.7585  0.6598  0.6196  0.6157  0.5358  0.2850  0.0512  0.0857
  0.1288  0.1283  0.1268  0.1245  0.1162  0.1146  0.1146  0.1120  0.1120  0.1104
  0.0979  0.0995  0.0994  0.0923  0.0923  0.0936  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.00161046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59177402
  PAW double counting   =     39898.52361480   -42323.42411704
  entropy T*S    EENTRO =        -2.27946690
  eigenvalues    EBANDS =      -368.38570524
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08837082 eV

  energy without entropy =      -82.80890392  energy(sigma->0) =      -83.94863737


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.05: real time    0.05
    EDDIAG:  cpu time    3.45: real time    3.44
  RMM-DIIS:  cpu time   13.46: real time   13.45
    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    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   34.13: real time   34.15

 eigenvalue-minimisations  :  6132
 total energy-change (2. order) :-0.1210137E-06  (-0.1461915E-08)
 number of electron     368.0000054 magnetization      22.8845347
 augmentation part      223.5607222 magnetization      21.7442591

 Broyden mixing:
  rms(total) = 0.13069E-03    rms(broyden)= 0.13068E-03
  rms(prec ) = 0.14827E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9202
  7.2493  6.4673  3.0151  2.4232  2.0277  1.3226  1.1771  1.1771  1.0316  1.0316
  0.9967  0.9967  0.7995  0.7431  0.5359  0.6444  0.6249  0.6069  0.0512  0.0857
  0.1288  0.1283  0.1269  0.1246  0.1237  0.1153  0.1145  0.1121  0.1121  0.1104
  0.0923  0.0923  0.0994  0.0993  0.0979  0.0936  0.0938  0.0963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128351.98852723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59177166
  PAW double counting   =     39898.52741869   -42323.42794983
  entropy T*S    EENTRO =        -2.27946617
  eigenvalues    EBANDS =      -368.39875805
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08837094 eV

  energy without entropy =      -82.80890477  energy(sigma->0) =      -83.94863785


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




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


    POTLOK:  cpu time   15.31: real time   15.30
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   14.42: real time   14.41
    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    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   35.06: real time   35.18

 eigenvalue-minimisations  :  6665
 total energy-change (2. order) :-0.3049718E-06  (-0.8692663E-08)
 number of electron     368.0000054 magnetization      22.8845344
 augmentation part      223.5607163 magnetization      21.7442478

 Broyden mixing:
  rms(total) = 0.63410E-04    rms(broyden)= 0.63392E-04
  rms(prec ) = 0.74187E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9075
  7.2496  6.4702  3.0484  2.4324  2.1769  1.3284  1.1870  1.1870  1.0322  1.0322
  1.0039  1.0039  0.8070  0.7460  0.5359  0.6456  0.6245  0.6077  0.0512  0.1789
  0.1288  0.1283  0.1267  0.1245  0.0857  0.1220  0.1155  0.1144  0.1121  0.1121
  0.1105  0.0994  0.0996  0.0979  0.0923  0.0923  0.0936  0.0938  0.0955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128351.94982601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59176565
  PAW double counting   =     39898.53695212   -42323.43758919
  entropy T*S    EENTRO =        -2.27946657
  eigenvalues    EBANDS =      -368.43734725
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08837124 eV

  energy without entropy =      -82.80890468  energy(sigma->0) =      -83.94863796


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   13.19: real time   13.18
    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    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   33.81: real time   33.84

 eigenvalue-minimisations  :  6022
 total energy-change (2. order) :-0.1789886E-07  (-0.6095551E-09)
 number of electron     368.0000054 magnetization      22.8845378
 augmentation part      223.5607191 magnetization      21.7442494

 Broyden mixing:
  rms(total) = 0.52665E-04    rms(broyden)= 0.52657E-04
  rms(prec ) = 0.62270E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9271
  7.2499  6.4849  3.3744  2.7224  2.3933  1.3292  1.3292  1.0278  1.0278  1.0611
  1.0611  0.9609  0.9609  0.7702  0.7113  0.5359  0.6439  0.6263  0.6035  0.0512
  0.0857  0.1287  0.1284  0.1245  0.1266  0.1266  0.1154  0.1145  0.1121  0.1121
  0.1105  0.1105  0.0979  0.0994  0.0994  0.0923  0.0923  0.0936  0.0938  0.0925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128351.94364478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59176022
  PAW double counting   =     39898.53737039   -42323.43801918
  entropy T*S    EENTRO =        -2.27946636
  eigenvalues    EBANDS =      -368.44351154
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08837126 eV

  energy without entropy =      -82.80890490  energy(sigma->0) =      -83.94863808


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




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


    POTLOK:  cpu time   15.44: real time   15.43
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.42
  RMM-DIIS:  cpu time   13.90: real time   13.89
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   33.29: real time   33.31

 eigenvalue-minimisations  :  6373
 total energy-change (2. order) :-0.9822543E-08  (-0.2997971E-08)
 number of electron     368.0000054 magnetization      22.8845378
 augmentation part      223.5607191 magnetization      21.7442494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128351.92554446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.59173700
  PAW double counting   =     39898.53602446   -42323.43669403
  entropy T*S    EENTRO =        -2.27946648
  eigenvalues    EBANDS =      -368.46156777
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -85.08837127 eV

  energy without entropy =      -82.80890479  energy(sigma->0) =      -83.94863803


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




 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 -90.0933       2 -90.0933       3 -90.0933       4 -90.0933       5 -90.0932
       6 -90.0933       7 -90.0933       8 -90.0933       9 -90.0933      10 -90.3395
      11 -90.3395      12 -90.3395      13 -90.3395      14 -90.3395      15 -90.3395
      16 -90.3395      17 -90.3395      18 -90.3395      19 -90.3395      20 -90.3396
      21 -90.3395      22 -90.3395      23 -90.3395      24 -90.3395      25 -90.3396
      26 -90.3395      27 -90.3395      28 -90.0933      29 -90.0933      30 -90.0933
      31 -90.0933      32 -90.0934      33 -90.0933      34 -90.0933      35 -90.0933
      36 -90.0933      37 -51.9738      38 -36.5725      39 -36.5726      40 -36.5725
      41 -36.5733
 
 
 
 E-fermi :   1.1106     XC(G=0):  -7.4454     alpha+bet : -7.0676


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9834      1.00000
      2      -7.0800      1.00000
      3      -5.7708      1.00000
      4      -4.1554      1.00000
      5      -4.0547      1.00000
      6      -4.0547      1.00000
      7      -4.0547      1.00000
      8      -4.0547      1.00000
      9      -4.0547      1.00000
     10      -4.0547      1.00000
     11      -3.4963      1.00000
     12      -3.4065      1.00000
     13      -3.4030      1.00000
     14      -3.4029      1.00000
     15      -3.3750      1.00000
     16      -3.3749      1.00000
     17      -3.3749      1.00000
     18      -3.3749      1.00000
     19      -3.3749      1.00000
     20      -3.3749      1.00000
     21      -2.7488      1.00000
     22      -2.7488      1.00000
     23      -2.7488      1.00000
     24      -2.7488      1.00000
     25      -2.7488      1.00000
     26      -2.7488      1.00000
     27      -2.5000      1.00000
     28      -2.5000      1.00000
     29      -2.5000      1.00000
     30      -2.5000      1.00000
     31      -2.5000      1.00000
     32      -2.5000      1.00000
     33      -2.2754      1.00000
     34      -2.2754      1.00000
     35      -2.2754      1.00000
     36      -2.2754      1.00000
     37      -2.2537      1.00000
     38      -2.2537      1.00000
     39      -2.2537      1.00000
     40      -2.2537      1.00000
     41      -2.2537      1.00000
     42      -2.2537      1.00000
     43      -2.2032      1.00000
     44      -2.2032      1.00000
     45      -2.0918      1.00000
     46      -2.0918      1.00000
     47      -2.0918      1.00000
     48      -2.0918      1.00000
     49      -1.9697      1.00000
     50      -1.9697      1.00000
     51      -1.9189      1.00000
     52      -1.9188      1.00000
     53      -1.9188      1.00000
     54      -1.9188      1.00000
     55      -1.9188      1.00000
     56      -1.9188      1.00000
     57      -1.8380      1.00000
     58      -1.8380      1.00000
     59      -1.4444      1.00000
     60      -1.4444      1.00000
     61      -1.4444      1.00000
     62      -1.4444      1.00000
     63      -1.4444      1.00000
     64      -1.4444      1.00000
     65      -1.3706      1.00000
     66      -1.3706      1.00000
     67      -1.3706      1.00000
     68      -1.3706      1.00000
     69      -1.2991      1.00000
     70      -1.2991      1.00000
     71      -1.2991      1.00000
     72      -1.2991      1.00000
     73      -1.2991      1.00000
     74      -1.2990      1.00000
     75      -1.2887      1.00000
     76      -1.2073      1.00000
     77      -1.1374      1.00000
     78      -1.1374      1.00000
     79      -1.1227      1.00000
     80      -1.1227      1.00000
     81      -1.0338      1.00000
     82      -1.0338      1.00000
     83      -1.0338      1.00000
     84      -1.0338      1.00000
     85      -1.0338      1.00000
     86      -1.0338      1.00000
     87      -0.9647      1.00000
     88      -0.9647      1.00000
     89      -0.9647      1.00000
     90      -0.9647      1.00000
     91      -0.9246      1.00000
     92      -0.9246      1.00000
     93      -0.9246      1.00000
     94      -0.9246      1.00000
     95      -0.9246      1.00000
     96      -0.9246      1.00000
     97      -0.9039      1.00000
     98      -0.8941      1.00000
     99      -0.8941      1.00000
    100      -0.8574      1.00000
    101      -0.8574      1.00000
    102      -0.8574      1.00000
    103      -0.8574      1.00000
    104      -0.8514      1.00000
    105      -0.8514      1.00000
    106      -0.7543      1.00000
    107      -0.7543      1.00000
    108      -0.7543      1.00000
    109      -0.7543      1.00000
    110      -0.7543      1.00000
    111      -0.7542      1.00000
    112      -0.4767      1.00000
    113      -0.4767      1.00000
    114      -0.4767      1.00000
    115      -0.4767      1.00000
    116      -0.4767      1.00000
    117      -0.4767      1.00000
    118      -0.4331      1.00000
    119      -0.4331      1.00000
    120      -0.4331      1.00000
    121      -0.4331      1.00000
    122      -0.4331      1.00000
    123      -0.4331      1.00000
    124      -0.3041      1.00000
    125      -0.3041      1.00000
    126      -0.2275      1.00000
    127      -0.2275      1.00000
    128      -0.2275      1.00000
    129      -0.2274      1.00000
    130      -0.2274      1.00000
    131      -0.2274      1.00000
    132      -0.1285      1.00000
    133      -0.1285      1.00000
    134      -0.0923      0.99999
    135      -0.0923      0.99999
    136      -0.0923      0.99999
    137      -0.0923      0.99999
    138      -0.0173      0.99999
    139      -0.0173      0.99999
    140      -0.0173      0.99999
    141      -0.0173      0.99999
    142      -0.0173      0.99999
    143      -0.0173      0.99999
    144       0.0098      0.99998
    145       0.0098      0.99998
    146       0.0888      0.99996
    147       0.0888      0.99996
    148       0.0888      0.99996
    149       0.0889      0.99996
    150       0.0889      0.99996
    151       0.0889      0.99996
    152       0.1711      0.99992
    153       0.1711      0.99992
    154       0.1711      0.99992
    155       0.1711      0.99992
    156       0.1711      0.99992
    157       0.1711      0.99992
    158       0.2478      0.99982
    159       0.2478      0.99982
    160       0.2812      0.99975
    161       0.2813      0.99975
    162       0.2813      0.99975
    163       0.2813      0.99975
    164       0.2813      0.99975
    165       0.2813      0.99975
    166       0.3223      0.99962
    167       0.3223      0.99962
    168       0.3223      0.99962
    169       0.3223      0.99962
    170       0.3223      0.99962
    171       0.3223      0.99962
    172       0.3242      0.99962
    173       0.3242      0.99962
    174       0.3242      0.99962
    175       0.3243      0.99962
    176       0.3243      0.99962
    177       0.3243      0.99962
    178       0.3682      0.99940
    179       0.3682      0.99940
    180       0.3861      0.99929
    181       0.3861      0.99929
    182       0.3898      0.99926
    183       0.3898      0.99926
    184       0.3898      0.99926
    185       0.3898      0.99926
    186       0.3967      0.99921
    187       0.3967      0.99921
    188       0.3967      0.99921
    189       0.3967      0.99921
    190       0.3967      0.99921
    191       0.3967      0.99921
    192       0.5232      0.99720
    193       0.5232      0.99720
    194       0.5579      0.99604
    195       0.5579      0.99604
    196       0.5579      0.99604
    197       0.5580      0.99604
    198       0.5580      0.99604
    199       0.5580      0.99604
    200       0.5616      0.99589
    201       1.5353      0.01411
    202       1.8068      0.00095
    203       1.8070      0.00094
    204       1.8070      0.00094
    205       1.8072      0.00094
    206       1.8072      0.00094
    207       1.8072      0.00094
    208       4.1855      0.00000
    209       4.1855      0.00000
    210       4.1856      0.00000
    211       4.1868      0.00000
    212       4.1868      0.00000
    213       4.1873      0.00000
    214       4.3955      0.00000
    215       5.1013      0.00000
    216       5.9517      0.00000
    217       5.9517      0.00000
    218       6.1902      0.00000
    219       6.1902      0.00000
    220       6.1902      0.00000
    221       6.1902      0.00000
    222       6.4407      0.00000
    223       6.4873      0.00000
    224       6.4873      0.00000
    225       6.4944      0.00000
    226       6.4944      0.00000
    227       6.5138      0.00000
    228       6.6626      0.00000
    229       6.9659      0.00000
    230       6.9659      0.00000
    231       6.9659      0.00000
    232       6.9659      0.00000
    233       7.4511      0.00000
    234       7.4511      0.00000
    235       7.8910      0.00000
    236       7.8994      0.00000
    237       7.8994      0.00000
    238       7.9060      0.00000
    239       7.9066      0.00000
    240       7.9919      0.00000
    241       8.0583      0.00000
    242       8.1391      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9830      1.00000
      2      -6.8480      1.00000
      3      -5.5498      1.00000
      4      -5.1569      1.00000
      5      -4.4443      1.00000
      6      -4.4443      1.00000
      7      -4.0616      1.00000
      8      -3.9525      1.00000
      9      -3.5428      1.00000
     10      -3.5428      1.00000
     11      -3.5073      1.00000
     12      -3.5073      1.00000
     13      -3.4062      1.00000
     14      -3.4041      1.00000
     15      -3.4026      1.00000
     16      -3.3805      1.00000
     17      -3.3324      1.00000
     18      -3.1397      1.00000
     19      -3.1063      1.00000
     20      -3.1063      1.00000
     21      -2.8600      1.00000
     22      -2.7482      1.00000
     23      -2.6814      1.00000
     24      -2.6814      1.00000
     25      -2.6678      1.00000
     26      -2.6678      1.00000
     27      -2.6592      1.00000
     28      -2.5258      1.00000
     29      -2.5258      1.00000
     30      -2.5233      1.00000
     31      -2.5233      1.00000
     32      -2.4990      1.00000
     33      -2.4990      1.00000
     34      -2.4879      1.00000
     35      -2.4468      1.00000
     36      -2.3564      1.00000
     37      -2.3564      1.00000
     38      -2.2784      1.00000
     39      -2.2784      1.00000
     40      -2.2575      1.00000
     41      -2.2575      1.00000
     42      -2.1770      1.00000
     43      -2.1770      1.00000
     44      -2.0969      1.00000
     45      -2.0770      1.00000
     46      -2.0770      1.00000
     47      -2.0372      1.00000
     48      -2.0018      1.00000
     49      -2.0018      1.00000
     50      -1.9935      1.00000
     51      -1.9935      1.00000
     52      -1.8716      1.00000
     53      -1.8716      1.00000
     54      -1.8183      1.00000
     55      -1.8183      1.00000
     56      -1.8044      1.00000
     57      -1.8044      1.00000
     58      -1.6738      1.00000
     59      -1.6627      1.00000
     60      -1.6627      1.00000
     61      -1.6378      1.00000
     62      -1.4968      1.00000
     63      -1.4968      1.00000
     64      -1.4434      1.00000
     65      -1.4434      1.00000
     66      -1.4325      1.00000
     67      -1.3909      1.00000
     68      -1.3698      1.00000
     69      -1.3698      1.00000
     70      -1.3647      1.00000
     71      -1.3647      1.00000
     72      -1.3539      1.00000
     73      -1.2455      1.00000
     74      -1.2455      1.00000
     75      -1.2408      1.00000
     76      -1.2165      1.00000
     77      -1.1920      1.00000
     78      -1.1107      1.00000
     79      -1.0980      1.00000
     80      -1.0980      1.00000
     81      -1.0682      1.00000
     82      -1.0682      1.00000
     83      -1.0576      1.00000
     84      -1.0478      1.00000
     85      -1.0433      1.00000
     86      -1.0176      1.00000
     87      -1.0176      1.00000
     88      -1.0000      1.00000
     89      -0.9905      1.00000
     90      -0.9837      1.00000
     91      -0.9837      1.00000
     92      -0.9567      1.00000
     93      -0.9527      1.00000
     94      -0.9527      1.00000
     95      -0.9470      1.00000
     96      -0.9421      1.00000
     97      -0.8980      1.00000
     98      -0.8979      1.00000
     99      -0.8627      1.00000
    100      -0.8627      1.00000
    101      -0.8576      1.00000
    102      -0.8276      1.00000
    103      -0.8276      1.00000
    104      -0.8271      1.00000
    105      -0.8113      1.00000
    106      -0.7852      1.00000
    107      -0.7852      1.00000
    108      -0.7805      1.00000
    109      -0.7663      1.00000
    110      -0.7524      1.00000
    111      -0.7524      1.00000
    112      -0.7386      1.00000
    113      -0.7386      1.00000
    114      -0.7076      1.00000
    115      -0.6804      1.00000
    116      -0.6804      1.00000
    117      -0.5493      1.00000
    118      -0.4736      1.00000
    119      -0.4571      1.00000
    120      -0.4408      1.00000
    121      -0.4408      1.00000
    122      -0.3960      1.00000
    123      -0.3960      1.00000
    124      -0.3897      1.00000
    125      -0.3897      1.00000
    126      -0.3860      1.00000
    127      -0.3860      1.00000
    128      -0.3810      1.00000
    129      -0.3233      1.00000
    130      -0.2953      1.00000
    131      -0.2953      1.00000
    132      -0.1887      1.00000
    133      -0.1861      1.00000
    134      -0.1815      1.00000
    135      -0.1748      1.00000
    136      -0.1748      1.00000
    137      -0.1012      0.99999
    138      -0.1012      0.99999
    139      -0.0952      0.99999
    140      -0.0656      0.99999
    141      -0.0656      0.99999
    142      -0.0341      0.99999
    143       0.0086      0.99998
    144       0.0086      0.99998
    145       0.0135      0.99998
    146       0.0235      0.99998
    147       0.0443      0.99998
    148       0.0443      0.99998
    149       0.0465      0.99998
    150       0.0807      0.99997
    151       0.0958      0.99996
    152       0.0958      0.99996
    153       0.1031      0.99996
    154       0.1458      0.99994
    155       0.1458      0.99994
    156       0.1477      0.99993
    157       0.1477      0.99993
    158       0.1604      0.99993
    159       0.1855      0.99990
    160       0.1855      0.99990
    161       0.2246      0.99986
    162       0.2464      0.99982
    163       0.2464      0.99982
    164       0.3235      0.99962
    165       0.3404      0.99955
    166       0.3405      0.99955
    167       0.3508      0.99950
    168       0.3533      0.99949
    169       0.3533      0.99949
    170       0.3661      0.99942
    171       0.3830      0.99931
    172       0.3830      0.99931
    173       0.4152      0.99905
    174       0.4152      0.99905
    175       0.4207      0.99899
    176       0.4211      0.99899
    177       0.4211      0.99899
    178       0.4425      0.99875
    179       0.4425      0.99875
    180       0.4475      0.99868
    181       0.4475      0.99868
    182       0.4513      0.99863
    183       0.4819      0.99814
    184       0.4819      0.99814
    185       0.5226      0.99721
    186       0.5227      0.99721
    187       0.5271      0.99709
    188       0.5308      0.99698
    189       0.5447      0.99653
    190       0.5447      0.99653
    191       0.5451      0.99651
    192       0.6182      0.99278
    193       0.6447      0.99061
    194       0.8900      0.90080
    195       0.9537      0.82772
    196       0.9537      0.82771
    197       1.0407      0.66794
    198       1.1708      0.35399
    199       1.2793      0.15622
    200       1.2793      0.15622
    201       1.5510      0.01208
    202       1.5511      0.01208
    203       1.5868      0.00848
    204       2.2077      0.00002
    205       2.6633      0.00000
    206       2.6634      0.00000
    207       2.9750      0.00000
    208       2.9989      0.00000
    209       3.7398      0.00000
    210       3.7403      0.00000
    211       3.9226      0.00000
    212       3.9226      0.00000
    213       4.6395      0.00000
    214       4.7241      0.00000
    215       4.7241      0.00000
    216       4.8498      0.00000
    217       5.0075      0.00000
    218       5.0075      0.00000
    219       5.0490      0.00000
    220       5.2910      0.00000
    221       5.8353      0.00000
    222       5.8398      0.00000
    223       5.9081      0.00000
    224       5.9082      0.00000
    225       6.4512      0.00000
    226       6.6117      0.00000
    227       6.6117      0.00000
    228       6.7958      0.00000
    229       6.8522      0.00000
    230       7.2408      0.00000
    231       7.3557      0.00000
    232       7.4265      0.00000
    233       7.4622      0.00000
    234       7.5131      0.00000
    235       7.5241      0.00000
    236       7.6912      0.00000
    237       7.9139      0.00000
    238       7.9139      0.00000
    239       7.9609      0.00000
    240       8.0281      0.00000
    241       8.3027      0.00000
    242       8.4153      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9828      1.00000
      2      -6.1758      1.00000
      3      -6.1758      1.00000
      4      -4.9250      1.00000
      5      -4.9250      1.00000
      6      -4.5839      1.00000
      7      -4.5839      1.00000
      8      -3.5973      1.00000
      9      -3.5973      1.00000
     10      -3.4112      1.00000
     11      -3.4112      1.00000
     12      -3.4050      1.00000
     13      -3.4038      1.00000
     14      -3.4017      1.00000
     15      -3.2376      1.00000
     16      -3.1180      1.00000
     17      -2.9504      1.00000
     18      -2.9504      1.00000
     19      -2.9504      1.00000
     20      -2.9504      1.00000
     21      -2.9077      1.00000
     22      -2.9077      1.00000
     23      -2.8008      1.00000
     24      -2.8008      1.00000
     25      -2.8008      1.00000
     26      -2.8008      1.00000
     27      -2.7419      1.00000
     28      -2.6334      1.00000
     29      -2.5828      1.00000
     30      -2.5743      1.00000
     31      -2.5743      1.00000
     32      -2.4626      1.00000
     33      -2.4626      1.00000
     34      -2.4625      1.00000
     35      -2.4625      1.00000
     36      -2.4300      1.00000
     37      -2.4300      1.00000
     38      -2.4300      1.00000
     39      -2.4300      1.00000
     40      -2.1956      1.00000
     41      -2.1956      1.00000
     42      -2.1595      1.00000
     43      -2.1188      1.00000
     44      -2.1188      1.00000
     45      -2.1188      1.00000
     46      -2.1188      1.00000
     47      -1.9929      1.00000
     48      -1.9929      1.00000
     49      -1.9527      1.00000
     50      -1.9527      1.00000
     51      -1.9527      1.00000
     52      -1.9527      1.00000
     53      -1.8123      1.00000
     54      -1.8123      1.00000
     55      -1.7042      1.00000
     56      -1.7042      1.00000
     57      -1.6897      1.00000
     58      -1.6897      1.00000
     59      -1.6445      1.00000
     60      -1.6445      1.00000
     61      -1.6445      1.00000
     62      -1.6445      1.00000
     63      -1.5414      1.00000
     64      -1.5414      1.00000
     65      -1.4355      1.00000
     66      -1.4248      1.00000
     67      -1.4248      1.00000
     68      -1.4204      1.00000
     69      -1.4204      1.00000
     70      -1.3486      1.00000
     71      -1.3486      1.00000
     72      -1.3486      1.00000
     73      -1.3486      1.00000
     74      -1.3056      1.00000
     75      -1.3056      1.00000
     76      -1.2882      1.00000
     77      -1.2882      1.00000
     78      -1.2471      1.00000
     79      -1.2279      1.00000
     80      -1.2279      1.00000
     81      -1.2279      1.00000
     82      -1.2279      1.00000
     83      -1.1257      1.00000
     84      -1.1257      1.00000
     85      -1.1010      1.00000
     86      -1.1010      1.00000
     87      -1.0635      1.00000
     88      -1.0635      1.00000
     89      -1.0382      1.00000
     90      -1.0382      1.00000
     91      -1.0296      1.00000
     92      -0.9699      1.00000
     93      -0.9699      1.00000
     94      -0.9699      1.00000
     95      -0.9699      1.00000
     96      -0.9141      1.00000
     97      -0.9141      1.00000
     98      -0.8278      1.00000
     99      -0.8278      1.00000
    100      -0.8272      1.00000
    101      -0.8272      1.00000
    102      -0.8272      1.00000
    103      -0.8272      1.00000
    104      -0.8086      1.00000
    105      -0.7819      1.00000
    106      -0.7819      1.00000
    107      -0.7559      1.00000
    108      -0.7559      1.00000
    109      -0.6634      1.00000
    110      -0.6634      1.00000
    111      -0.6055      1.00000
    112      -0.6055      1.00000
    113      -0.6055      1.00000
    114      -0.6055      1.00000
    115      -0.6034      1.00000
    116      -0.6034      1.00000
    117      -0.5297      1.00000
    118      -0.5297      1.00000
    119      -0.5036      1.00000
    120      -0.5036      1.00000
    121      -0.5036      1.00000
    122      -0.5036      1.00000
    123      -0.4710      1.00000
    124      -0.4535      1.00000
    125      -0.4533      1.00000
    126      -0.4527      1.00000
    127      -0.4527      1.00000
    128      -0.4429      1.00000
    129      -0.3939      1.00000
    130      -0.3939      1.00000
    131      -0.3704      1.00000
    132      -0.3702      1.00000
    133      -0.3342      1.00000
    134      -0.3342      1.00000
    135      -0.3342      1.00000
    136      -0.3342      1.00000
    137      -0.2231      1.00000
    138      -0.2231      1.00000
    139      -0.1366      1.00000
    140      -0.1366      1.00000
    141      -0.1047      0.99999
    142      -0.1045      0.99999
    143       0.0164      0.99998
    144       0.0164      0.99998
    145       0.0164      0.99998
    146       0.0164      0.99998
    147       0.0324      0.99998
    148       0.0324      0.99998
    149       0.0827      0.99997
    150       0.0827      0.99997
    151       0.0827      0.99997
    152       0.0827      0.99997
    153       0.1214      0.99995
    154       0.1215      0.99995
    155       0.1682      0.99992
    156       0.1682      0.99992
    157       0.1797      0.99991
    158       0.1822      0.99991
    159       0.1822      0.99991
    160       0.1822      0.99991
    161       0.1822      0.99991
    162       0.1966      0.99989
    163       0.2733      0.99977
    164       0.2733      0.99977
    165       0.3597      0.99945
    166       0.3597      0.99945
    167       0.3928      0.99924
    168       0.3928      0.99924
    169       0.3928      0.99924
    170       0.3928      0.99924
    171       0.3944      0.99923
    172       0.3944      0.99923
    173       0.4222      0.99898
    174       0.4383      0.99880
    175       0.4383      0.99880
    176       0.4461      0.99870
    177       0.4461      0.99870
    178       0.4999      0.99778
    179       0.5230      0.99720
    180       0.5230      0.99720
    181       0.5230      0.99720
    182       0.5230      0.99720
    183       0.5280      0.99706
    184       0.5358      0.99682
    185       0.5358      0.99682
    186       0.5471      0.99644
    187       0.5473      0.99643
    188       0.5841      0.99486
    189       0.6097      0.99336
    190       0.6097      0.99336
    191       0.6098      0.99336
    192       0.6098      0.99336
    193       0.7301      0.97823
    194       0.7363      0.97687
    195       1.5162      0.01702
    196       1.5163      0.01701
    197       1.9296      0.00028
    198       2.0043      0.00013
    199       2.0047      0.00013
    200       2.1898      0.00002
    201       2.1898      0.00002
    202       2.1898      0.00002
    203       2.1898      0.00002
    204       2.7971      0.00000
    205       2.7971      0.00000
    206       2.7971      0.00000
    207       2.7971      0.00000
    208       3.0539      0.00000
    209       3.4053      0.00000
    210       3.4129      0.00000
    211       3.6030      0.00000
    212       3.6036      0.00000
    213       3.6847      0.00000
    214       3.8259      0.00000
    215       4.1697      0.00000
    216       4.1697      0.00000
    217       4.1698      0.00000
    218       4.1698      0.00000
    219       5.2749      0.00000
    220       5.4416      0.00000
    221       5.6148      0.00000
    222       5.6191      0.00000
    223       5.8331      0.00000
    224       5.8878      0.00000
    225       6.0774      0.00000
    226       6.0775      0.00000
    227       6.0775      0.00000
    228       6.0776      0.00000
    229       6.9825      0.00000
    230       7.0240      0.00000
    231       7.1295      0.00000
    232       7.2668      0.00000
    233       7.5167      0.00000
    234       7.5953      0.00000
    235       7.6238      0.00000
    236       7.7099      0.00000
    237       7.8018      0.00000
    238       7.8023      0.00000
    239       7.8024      0.00000
    240       7.8026      0.00000
    241       8.3418      0.00000
    242       8.5198      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9830      1.00000
      2      -6.8480      1.00000
      3      -5.5498      1.00000
      4      -5.1569      1.00000
      5      -4.4443      1.00000
      6      -4.4443      1.00000
      7      -4.0616      1.00000
      8      -3.9525      1.00000
      9      -3.5428      1.00000
     10      -3.5428      1.00000
     11      -3.5073      1.00000
     12      -3.5073      1.00000
     13      -3.4062      1.00000
     14      -3.4041      1.00000
     15      -3.4026      1.00000
     16      -3.3805      1.00000
     17      -3.3324      1.00000
     18      -3.1397      1.00000
     19      -3.1063      1.00000
     20      -3.1063      1.00000
     21      -2.8600      1.00000
     22      -2.7482      1.00000
     23      -2.6814      1.00000
     24      -2.6814      1.00000
     25      -2.6678      1.00000
     26      -2.6678      1.00000
     27      -2.6592      1.00000
     28      -2.5258      1.00000
     29      -2.5258      1.00000
     30      -2.5233      1.00000
     31      -2.5233      1.00000
     32      -2.4990      1.00000
     33      -2.4990      1.00000
     34      -2.4879      1.00000
     35      -2.4468      1.00000
     36      -2.3564      1.00000
     37      -2.3564      1.00000
     38      -2.2784      1.00000
     39      -2.2784      1.00000
     40      -2.2575      1.00000
     41      -2.2575      1.00000
     42      -2.1770      1.00000
     43      -2.1770      1.00000
     44      -2.0969      1.00000
     45      -2.0770      1.00000
     46      -2.0770      1.00000
     47      -2.0372      1.00000
     48      -2.0018      1.00000
     49      -2.0018      1.00000
     50      -1.9935      1.00000
     51      -1.9935      1.00000
     52      -1.8716      1.00000
     53      -1.8716      1.00000
     54      -1.8183      1.00000
     55      -1.8183      1.00000
     56      -1.8044      1.00000
     57      -1.8044      1.00000
     58      -1.6738      1.00000
     59      -1.6627      1.00000
     60      -1.6627      1.00000
     61      -1.6378      1.00000
     62      -1.4968      1.00000
     63      -1.4968      1.00000
     64      -1.4434      1.00000
     65      -1.4434      1.00000
     66      -1.4325      1.00000
     67      -1.3909      1.00000
     68      -1.3698      1.00000
     69      -1.3698      1.00000
     70      -1.3647      1.00000
     71      -1.3647      1.00000
     72      -1.3539      1.00000
     73      -1.2455      1.00000
     74      -1.2455      1.00000
     75      -1.2408      1.00000
     76      -1.2165      1.00000
     77      -1.1920      1.00000
     78      -1.1107      1.00000
     79      -1.0980      1.00000
     80      -1.0980      1.00000
     81      -1.0682      1.00000
     82      -1.0682      1.00000
     83      -1.0576      1.00000
     84      -1.0478      1.00000
     85      -1.0433      1.00000
     86      -1.0176      1.00000
     87      -1.0176      1.00000
     88      -1.0000      1.00000
     89      -0.9905      1.00000
     90      -0.9837      1.00000
     91      -0.9837      1.00000
     92      -0.9567      1.00000
     93      -0.9527      1.00000
     94      -0.9527      1.00000
     95      -0.9470      1.00000
     96      -0.9421      1.00000
     97      -0.8980      1.00000
     98      -0.8979      1.00000
     99      -0.8627      1.00000
    100      -0.8627      1.00000
    101      -0.8576      1.00000
    102      -0.8276      1.00000
    103      -0.8276      1.00000
    104      -0.8271      1.00000
    105      -0.8113      1.00000
    106      -0.7852      1.00000
    107      -0.7852      1.00000
    108      -0.7805      1.00000
    109      -0.7663      1.00000
    110      -0.7524      1.00000
    111      -0.7524      1.00000
    112      -0.7386      1.00000
    113      -0.7386      1.00000
    114      -0.7076      1.00000
    115      -0.6804      1.00000
    116      -0.6804      1.00000
    117      -0.5493      1.00000
    118      -0.4736      1.00000
    119      -0.4571      1.00000
    120      -0.4408      1.00000
    121      -0.4408      1.00000
    122      -0.3960      1.00000
    123      -0.3960      1.00000
    124      -0.3897      1.00000
    125      -0.3897      1.00000
    126      -0.3860      1.00000
    127      -0.3860      1.00000
    128      -0.3810      1.00000
    129      -0.3233      1.00000
    130      -0.2953      1.00000
    131      -0.2953      1.00000
    132      -0.1887      1.00000
    133      -0.1861      1.00000
    134      -0.1815      1.00000
    135      -0.1748      1.00000
    136      -0.1748      1.00000
    137      -0.1012      0.99999
    138      -0.1012      0.99999
    139      -0.0952      0.99999
    140      -0.0656      0.99999
    141      -0.0656      0.99999
    142      -0.0341      0.99999
    143       0.0086      0.99998
    144       0.0086      0.99998
    145       0.0135      0.99998
    146       0.0235      0.99998
    147       0.0443      0.99998
    148       0.0443      0.99998
    149       0.0465      0.99998
    150       0.0807      0.99997
    151       0.0958      0.99996
    152       0.0958      0.99996
    153       0.1031      0.99996
    154       0.1458      0.99994
    155       0.1458      0.99994
    156       0.1477      0.99993
    157       0.1477      0.99993
    158       0.1604      0.99993
    159       0.1855      0.99990
    160       0.1855      0.99990
    161       0.2246      0.99986
    162       0.2464      0.99982
    163       0.2464      0.99982
    164       0.3235      0.99962
    165       0.3404      0.99955
    166       0.3405      0.99955
    167       0.3508      0.99950
    168       0.3533      0.99949
    169       0.3533      0.99949
    170       0.3661      0.99942
    171       0.3830      0.99931
    172       0.3830      0.99931
    173       0.4152      0.99905
    174       0.4152      0.99905
    175       0.4207      0.99899
    176       0.4211      0.99899
    177       0.4212      0.99899
    178       0.4425      0.99875
    179       0.4425      0.99875
    180       0.4475      0.99868
    181       0.4475      0.99868
    182       0.4513      0.99863
    183       0.4819      0.99814
    184       0.4819      0.99814
    185       0.5226      0.99721
    186       0.5227      0.99721
    187       0.5271      0.99709
    188       0.5308      0.99698
    189       0.5447      0.99653
    190       0.5447      0.99653
    191       0.5451      0.99651
    192       0.6182      0.99278
    193       0.6447      0.99061
    194       0.8900      0.90080
    195       0.9537      0.82772
    196       0.9537      0.82771
    197       1.0407      0.66794
    198       1.1708      0.35399
    199       1.2793      0.15622
    200       1.2793      0.15622
    201       1.5510      0.01208
    202       1.5511      0.01208
    203       1.5868      0.00848
    204       2.2077      0.00002
    205       2.6633      0.00000
    206       2.6634      0.00000
    207       2.9750      0.00000
    208       2.9989      0.00000
    209       3.7398      0.00000
    210       3.7403      0.00000
    211       3.9226      0.00000
    212       3.9226      0.00000
    213       4.6395      0.00000
    214       4.7241      0.00000
    215       4.7241      0.00000
    216       4.8498      0.00000
    217       5.0075      0.00000
    218       5.0075      0.00000
    219       5.0490      0.00000
    220       5.2910      0.00000
    221       5.8353      0.00000
    222       5.8398      0.00000
    223       5.9081      0.00000
    224       5.9082      0.00000
    225       6.4512      0.00000
    226       6.6117      0.00000
    227       6.6117      0.00000
    228       6.7958      0.00000
    229       6.8522      0.00000
    230       7.2408      0.00000
    231       7.3557      0.00000
    232       7.4265      0.00000
    233       7.4622      0.00000
    234       7.5131      0.00000
    235       7.5241      0.00000
    236       7.6912      0.00000
    237       7.9139      0.00000
    238       7.9139      0.00000
    239       7.9609      0.00000
    240       8.0281      0.00000
    241       8.3022      0.00000
    242       8.4092      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9828      1.00000
      2      -6.3951      1.00000
      3      -5.5414      1.00000
      4      -5.5414      1.00000
      5      -5.1251      1.00000
      6      -4.3632      1.00000
      7      -4.3632      1.00000
      8      -3.5753      1.00000
      9      -3.5540      1.00000
     10      -3.5540      1.00000
     11      -3.4053      1.00000
     12      -3.4040      1.00000
     13      -3.4030      1.00000
     14      -3.1569      1.00000
     15      -3.1569      1.00000
     16      -3.0334      1.00000
     17      -3.0301      1.00000
     18      -3.0301      1.00000
     19      -2.9918      1.00000
     20      -2.9918      1.00000
     21      -2.9821      1.00000
     22      -2.9821      1.00000
     23      -2.8416      1.00000
     24      -2.7995      1.00000
     25      -2.7984      1.00000
     26      -2.6596      1.00000
     27      -2.6596      1.00000
     28      -2.6196      1.00000
     29      -2.5877      1.00000
     30      -2.5877      1.00000
     31      -2.5703      1.00000
     32      -2.5703      1.00000
     33      -2.5264      1.00000
     34      -2.5264      1.00000
     35      -2.4925      1.00000
     36      -2.4517      1.00000
     37      -2.4349      1.00000
     38      -2.4349      1.00000
     39      -2.3249      1.00000
     40      -2.2612      1.00000
     41      -2.2612      1.00000
     42      -2.2335      1.00000
     43      -2.1277      1.00000
     44      -2.1058      1.00000
     45      -2.1058      1.00000
     46      -2.0898      1.00000
     47      -1.9938      1.00000
     48      -1.9626      1.00000
     49      -1.9626      1.00000
     50      -1.8788      1.00000
     51      -1.8788      1.00000
     52      -1.8749      1.00000
     53      -1.8749      1.00000
     54      -1.8070      1.00000
     55      -1.7271      1.00000
     56      -1.6924      1.00000
     57      -1.6924      1.00000
     58      -1.6888      1.00000
     59      -1.6888      1.00000
     60      -1.6595      1.00000
     61      -1.5846      1.00000
     62      -1.5846      1.00000
     63      -1.5782      1.00000
     64      -1.5252      1.00000
     65      -1.4895      1.00000
     66      -1.4895      1.00000
     67      -1.4571      1.00000
     68      -1.4571      1.00000
     69      -1.4494      1.00000
     70      -1.3922      1.00000
     71      -1.3668      1.00000
     72      -1.2574      1.00000
     73      -1.2574      1.00000
     74      -1.2462      1.00000
     75      -1.2462      1.00000
     76      -1.2458      1.00000
     77      -1.2080      1.00000
     78      -1.2014      1.00000
     79      -1.2014      1.00000
     80      -1.1972      1.00000
     81      -1.1972      1.00000
     82      -1.1373      1.00000
     83      -1.1373      1.00000
     84      -1.0929      1.00000
     85      -1.0724      1.00000
     86      -1.0724      1.00000
     87      -1.0690      1.00000
     88      -1.0690      1.00000
     89      -1.0551      1.00000
     90      -1.0303      1.00000
     91      -0.9915      1.00000
     92      -0.9860      1.00000
     93      -0.9860      1.00000
     94      -0.9582      1.00000
     95      -0.9477      1.00000
     96      -0.9251      1.00000
     97      -0.9249      1.00000
     98      -0.9249      1.00000
     99      -0.8987      1.00000
    100      -0.8987      1.00000
    101      -0.8932      1.00000
    102      -0.8599      1.00000
    103      -0.8572      1.00000
    104      -0.8508      1.00000
    105      -0.8508      1.00000
    106      -0.8490      1.00000
    107      -0.8045      1.00000
    108      -0.8045      1.00000
    109      -0.7879      1.00000
    110      -0.7131      1.00000
    111      -0.7131      1.00000
    112      -0.7099      1.00000
    113      -0.7099      1.00000
    114      -0.6333      1.00000
    115      -0.6036      1.00000
    116      -0.5926      1.00000
    117      -0.5926      1.00000
    118      -0.5213      1.00000
    119      -0.5213      1.00000
    120      -0.4436      1.00000
    121      -0.4436      1.00000
    122      -0.4248      1.00000
    123      -0.4247      1.00000
    124      -0.4162      1.00000
    125      -0.4127      1.00000
    126      -0.4082      1.00000
    127      -0.4082      1.00000
    128      -0.3841      1.00000
    129      -0.3579      1.00000
    130      -0.3579      1.00000
    131      -0.3444      1.00000
    132      -0.3058      1.00000
    133      -0.2759      1.00000
    134      -0.2654      1.00000
    135      -0.2472      1.00000
    136      -0.2472      1.00000
    137      -0.2125      1.00000
    138      -0.2125      1.00000
    139      -0.1254      1.00000
    140      -0.1254      1.00000
    141      -0.0992      0.99999
    142      -0.0678      0.99999
    143      -0.0138      0.99999
    144       0.0000      0.99998
    145       0.0000      0.99998
    146       0.0011      0.99998
    147       0.0011      0.99998
    148       0.0273      0.99998
    149       0.0273      0.99998
    150       0.0280      0.99998
    151       0.0464      0.99998
    152       0.0860      0.99996
    153       0.0860      0.99996
    154       0.1010      0.99996
    155       0.1010      0.99996
    156       0.1177      0.99995
    157       0.1251      0.99995
    158       0.1251      0.99995
    159       0.1947      0.99989
    160       0.1947      0.99989
    161       0.2126      0.99987
    162       0.2542      0.99981
    163       0.2936      0.99972
    164       0.2936      0.99972
    165       0.3285      0.99960
    166       0.3626      0.99944
    167       0.3626      0.99944
    168       0.3828      0.99931
    169       0.3996      0.99918
    170       0.3996      0.99918
    171       0.4150      0.99905
    172       0.4502      0.99865
    173       0.4505      0.99864
    174       0.4505      0.99864
    175       0.4521      0.99862
    176       0.4521      0.99862
    177       0.4584      0.99853
    178       0.4584      0.99853
    179       0.4605      0.99850
    180       0.4605      0.99850
    181       0.4846      0.99809
    182       0.5251      0.99714
    183       0.5251      0.99714
    184       0.5388      0.99672
    185       0.5444      0.99654
    186       0.5599      0.99596
    187       0.5660      0.99571
    188       0.5660      0.99571
    189       0.6056      0.99363
    190       0.6314      0.99177
    191       0.6314      0.99177
    192       0.9060      0.88553
    193       0.9062      0.88531
    194       1.0780      0.58070
    195       1.0780      0.58070
    196       1.3511      0.08281
    197       1.3511      0.08281
    198       1.7703      0.00136
    199       2.0781      0.00006
    200       2.0781      0.00006
    201       2.2217      0.00001
    202       2.6298      0.00000
    203       2.6299      0.00000
    204       2.6385      0.00000
    205       2.6393      0.00000
    206       2.8080      0.00000
    207       2.8080      0.00000
    208       2.8377      0.00000
    209       3.0625      0.00000
    210       3.5057      0.00000
    211       3.8292      0.00000
    212       3.8292      0.00000
    213       4.1263      0.00000
    214       4.2697      0.00000
    215       4.3145      0.00000
    216       4.3236      0.00000
    217       4.6946      0.00000
    218       4.8209      0.00000
    219       4.8210      0.00000
    220       4.9046      0.00000
    221       4.9048      0.00000
    222       5.1189      0.00000
    223       5.1570      0.00000
    224       5.6680      0.00000
    225       6.0040      0.00000
    226       6.0803      0.00000
    227       6.4153      0.00000
    228       6.4437      0.00000
    229       6.4672      0.00000
    230       7.1639      0.00000
    231       7.2004      0.00000
    232       7.2006      0.00000
    233       7.2079      0.00000
    234       7.3332      0.00000
    235       7.3604      0.00000
    236       7.8598      0.00000
    237       7.8617      0.00000
    238       8.0485      0.00000
    239       8.0989      0.00000
    240       8.1872      0.00000
    241       8.2831      0.00000
    242       8.3346      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9828      1.00000
      2      -6.3951      1.00000
      3      -5.5414      1.00000
      4      -5.5414      1.00000
      5      -5.1251      1.00000
      6      -4.3632      1.00000
      7      -4.3632      1.00000
      8      -3.5753      1.00000
      9      -3.5540      1.00000
     10      -3.5540      1.00000
     11      -3.4053      1.00000
     12      -3.4040      1.00000
     13      -3.4030      1.00000
     14      -3.1569      1.00000
     15      -3.1569      1.00000
     16      -3.0334      1.00000
     17      -3.0301      1.00000
     18      -3.0301      1.00000
     19      -2.9918      1.00000
     20      -2.9918      1.00000
     21      -2.9821      1.00000
     22      -2.9821      1.00000
     23      -2.8416      1.00000
     24      -2.7995      1.00000
     25      -2.7984      1.00000
     26      -2.6596      1.00000
     27      -2.6596      1.00000
     28      -2.6196      1.00000
     29      -2.5877      1.00000
     30      -2.5877      1.00000
     31      -2.5703      1.00000
     32      -2.5703      1.00000
     33      -2.5264      1.00000
     34      -2.5264      1.00000
     35      -2.4925      1.00000
     36      -2.4517      1.00000
     37      -2.4349      1.00000
     38      -2.4349      1.00000
     39      -2.3249      1.00000
     40      -2.2612      1.00000
     41      -2.2612      1.00000
     42      -2.2335      1.00000
     43      -2.1277      1.00000
     44      -2.1058      1.00000
     45      -2.1058      1.00000
     46      -2.0898      1.00000
     47      -1.9938      1.00000
     48      -1.9626      1.00000
     49      -1.9626      1.00000
     50      -1.8788      1.00000
     51      -1.8788      1.00000
     52      -1.8749      1.00000
     53      -1.8749      1.00000
     54      -1.8070      1.00000
     55      -1.7271      1.00000
     56      -1.6924      1.00000
     57      -1.6924      1.00000
     58      -1.6888      1.00000
     59      -1.6888      1.00000
     60      -1.6595      1.00000
     61      -1.5846      1.00000
     62      -1.5846      1.00000
     63      -1.5782      1.00000
     64      -1.5252      1.00000
     65      -1.4895      1.00000
     66      -1.4895      1.00000
     67      -1.4571      1.00000
     68      -1.4571      1.00000
     69      -1.4494      1.00000
     70      -1.3922      1.00000
     71      -1.3668      1.00000
     72      -1.2574      1.00000
     73      -1.2574      1.00000
     74      -1.2462      1.00000
     75      -1.2462      1.00000
     76      -1.2458      1.00000
     77      -1.2080      1.00000
     78      -1.2014      1.00000
     79      -1.2014      1.00000
     80      -1.1972      1.00000
     81      -1.1972      1.00000
     82      -1.1373      1.00000
     83      -1.1373      1.00000
     84      -1.0929      1.00000
     85      -1.0724      1.00000
     86      -1.0724      1.00000
     87      -1.0690      1.00000
     88      -1.0690      1.00000
     89      -1.0551      1.00000
     90      -1.0303      1.00000
     91      -0.9915      1.00000
     92      -0.9860      1.00000
     93      -0.9860      1.00000
     94      -0.9582      1.00000
     95      -0.9477      1.00000
     96      -0.9251      1.00000
     97      -0.9249      1.00000
     98      -0.9249      1.00000
     99      -0.8987      1.00000
    100      -0.8987      1.00000
    101      -0.8932      1.00000
    102      -0.8599      1.00000
    103      -0.8572      1.00000
    104      -0.8508      1.00000
    105      -0.8508      1.00000
    106      -0.8490      1.00000
    107      -0.8045      1.00000
    108      -0.8045      1.00000
    109      -0.7879      1.00000
    110      -0.7131      1.00000
    111      -0.7131      1.00000
    112      -0.7099      1.00000
    113      -0.7099      1.00000
    114      -0.6333      1.00000
    115      -0.6036      1.00000
    116      -0.5926      1.00000
    117      -0.5926      1.00000
    118      -0.5213      1.00000
    119      -0.5213      1.00000
    120      -0.4436      1.00000
    121      -0.4436      1.00000
    122      -0.4248      1.00000
    123      -0.4247      1.00000
    124      -0.4162      1.00000
    125      -0.4127      1.00000
    126      -0.4082      1.00000
    127      -0.4082      1.00000
    128      -0.3841      1.00000
    129      -0.3579      1.00000
    130      -0.3579      1.00000
    131      -0.3444      1.00000
    132      -0.3058      1.00000
    133      -0.2759      1.00000
    134      -0.2654      1.00000
    135      -0.2472      1.00000
    136      -0.2472      1.00000
    137      -0.2125      1.00000
    138      -0.2125      1.00000
    139      -0.1254      1.00000
    140      -0.1254      1.00000
    141      -0.0992      0.99999
    142      -0.0678      0.99999
    143      -0.0138      0.99999
    144       0.0000      0.99998
    145       0.0000      0.99998
    146       0.0011      0.99998
    147       0.0011      0.99998
    148       0.0273      0.99998
    149       0.0273      0.99998
    150       0.0280      0.99998
    151       0.0464      0.99998
    152       0.0860      0.99996
    153       0.0860      0.99996
    154       0.1010      0.99996
    155       0.1010      0.99996
    156       0.1177      0.99995
    157       0.1251      0.99995
    158       0.1251      0.99995
    159       0.1947      0.99989
    160       0.1947      0.99989
    161       0.2126      0.99987
    162       0.2542      0.99981
    163       0.2936      0.99972
    164       0.2936      0.99972
    165       0.3285      0.99960
    166       0.3626      0.99944
    167       0.3626      0.99944
    168       0.3828      0.99931
    169       0.3996      0.99918
    170       0.3996      0.99918
    171       0.4150      0.99905
    172       0.4502      0.99865
    173       0.4505      0.99864
    174       0.4505      0.99864
    175       0.4521      0.99862
    176       0.4521      0.99862
    177       0.4584      0.99853
    178       0.4584      0.99853
    179       0.4605      0.99850
    180       0.4605      0.99850
    181       0.4846      0.99809
    182       0.5251      0.99714
    183       0.5251      0.99714
    184       0.5388      0.99672
    185       0.5444      0.99654
    186       0.5599      0.99596
    187       0.5660      0.99571
    188       0.5660      0.99571
    189       0.6056      0.99363
    190       0.6314      0.99177
    191       0.6314      0.99177
    192       0.9060      0.88553
    193       0.9062      0.88531
    194       1.0780      0.58070
    195       1.0781      0.58069
    196       1.3511      0.08281
    197       1.3511      0.08281
    198       1.7703      0.00136
    199       2.0781      0.00006
    200       2.0781      0.00006
    201       2.2217      0.00001
    202       2.6298      0.00000
    203       2.6299      0.00000
    204       2.6385      0.00000
    205       2.6393      0.00000
    206       2.8080      0.00000
    207       2.8080      0.00000
    208       2.8377      0.00000
    209       3.0625      0.00000
    210       3.5057      0.00000
    211       3.8292      0.00000
    212       3.8292      0.00000
    213       4.1263      0.00000
    214       4.2697      0.00000
    215       4.3145      0.00000
    216       4.3236      0.00000
    217       4.6946      0.00000
    218       4.8209      0.00000
    219       4.8210      0.00000
    220       4.9046      0.00000
    221       4.9048      0.00000
    222       5.1188      0.00000
    223       5.1570      0.00000
    224       5.6680      0.00000
    225       6.0041      0.00000
    226       6.0802      0.00000
    227       6.4154      0.00000
    228       6.4436      0.00000
    229       6.4672      0.00000
    230       7.1639      0.00000
    231       7.2004      0.00000
    232       7.2006      0.00000
    233       7.2078      0.00000
    234       7.3332      0.00000
    235       7.3603      0.00000
    236       7.8598      0.00000
    237       7.8617      0.00000
    238       8.0485      0.00000
    239       8.0988      0.00000
    240       8.1885      0.00000
    241       8.3041      0.00000
    242       8.4207      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9830      1.00000
      2      -6.8480      1.00000
      3      -5.5498      1.00000
      4      -5.1569      1.00000
      5      -4.4443      1.00000
      6      -4.4443      1.00000
      7      -4.0616      1.00000
      8      -3.9525      1.00000
      9      -3.5428      1.00000
     10      -3.5428      1.00000
     11      -3.5073      1.00000
     12      -3.5073      1.00000
     13      -3.4062      1.00000
     14      -3.4040      1.00000
     15      -3.4026      1.00000
     16      -3.3805      1.00000
     17      -3.3324      1.00000
     18      -3.1397      1.00000
     19      -3.1063      1.00000
     20      -3.1063      1.00000
     21      -2.8600      1.00000
     22      -2.7482      1.00000
     23      -2.6814      1.00000
     24      -2.6814      1.00000
     25      -2.6678      1.00000
     26      -2.6678      1.00000
     27      -2.6592      1.00000
     28      -2.5258      1.00000
     29      -2.5258      1.00000
     30      -2.5233      1.00000
     31      -2.5233      1.00000
     32      -2.4990      1.00000
     33      -2.4990      1.00000
     34      -2.4879      1.00000
     35      -2.4468      1.00000
     36      -2.3564      1.00000
     37      -2.3564      1.00000
     38      -2.2784      1.00000
     39      -2.2784      1.00000
     40      -2.2575      1.00000
     41      -2.2575      1.00000
     42      -2.1770      1.00000
     43      -2.1770      1.00000
     44      -2.0969      1.00000
     45      -2.0770      1.00000
     46      -2.0770      1.00000
     47      -2.0372      1.00000
     48      -2.0018      1.00000
     49      -2.0018      1.00000
     50      -1.9935      1.00000
     51      -1.9935      1.00000
     52      -1.8716      1.00000
     53      -1.8716      1.00000
     54      -1.8183      1.00000
     55      -1.8183      1.00000
     56      -1.8044      1.00000
     57      -1.8044      1.00000
     58      -1.6738      1.00000
     59      -1.6627      1.00000
     60      -1.6627      1.00000
     61      -1.6378      1.00000
     62      -1.4968      1.00000
     63      -1.4968      1.00000
     64      -1.4434      1.00000
     65      -1.4434      1.00000
     66      -1.4325      1.00000
     67      -1.3909      1.00000
     68      -1.3698      1.00000
     69      -1.3698      1.00000
     70      -1.3647      1.00000
     71      -1.3647      1.00000
     72      -1.3539      1.00000
     73      -1.2455      1.00000
     74      -1.2455      1.00000
     75      -1.2408      1.00000
     76      -1.2165      1.00000
     77      -1.1920      1.00000
     78      -1.1107      1.00000
     79      -1.0980      1.00000
     80      -1.0980      1.00000
     81      -1.0682      1.00000
     82      -1.0682      1.00000
     83      -1.0576      1.00000
     84      -1.0478      1.00000
     85      -1.0433      1.00000
     86      -1.0176      1.00000
     87      -1.0176      1.00000
     88      -1.0000      1.00000
     89      -0.9905      1.00000
     90      -0.9837      1.00000
     91      -0.9837      1.00000
     92      -0.9567      1.00000
     93      -0.9527      1.00000
     94      -0.9527      1.00000
     95      -0.9470      1.00000
     96      -0.9421      1.00000
     97      -0.8980      1.00000
     98      -0.8979      1.00000
     99      -0.8627      1.00000
    100      -0.8627      1.00000
    101      -0.8576      1.00000
    102      -0.8276      1.00000
    103      -0.8276      1.00000
    104      -0.8271      1.00000
    105      -0.8113      1.00000
    106      -0.7852      1.00000
    107      -0.7852      1.00000
    108      -0.7805      1.00000
    109      -0.7663      1.00000
    110      -0.7524      1.00000
    111      -0.7524      1.00000
    112      -0.7386      1.00000
    113      -0.7386      1.00000
    114      -0.7076      1.00000
    115      -0.6804      1.00000
    116      -0.6804      1.00000
    117      -0.5493      1.00000
    118      -0.4736      1.00000
    119      -0.4571      1.00000
    120      -0.4408      1.00000
    121      -0.4408      1.00000
    122      -0.3960      1.00000
    123      -0.3960      1.00000
    124      -0.3897      1.00000
    125      -0.3897      1.00000
    126      -0.3860      1.00000
    127      -0.3860      1.00000
    128      -0.3810      1.00000
    129      -0.3233      1.00000
    130      -0.2953      1.00000
    131      -0.2953      1.00000
    132      -0.1887      1.00000
    133      -0.1861      1.00000
    134      -0.1815      1.00000
    135      -0.1748      1.00000
    136      -0.1748      1.00000
    137      -0.1012      0.99999
    138      -0.1012      0.99999
    139      -0.0952      0.99999
    140      -0.0656      0.99999
    141      -0.0656      0.99999
    142      -0.0341      0.99999
    143       0.0086      0.99998
    144       0.0086      0.99998
    145       0.0135      0.99998
    146       0.0235      0.99998
    147       0.0443      0.99998
    148       0.0443      0.99998
    149       0.0465      0.99998
    150       0.0807      0.99997
    151       0.0958      0.99996
    152       0.0958      0.99996
    153       0.1031      0.99996
    154       0.1458      0.99994
    155       0.1459      0.99994
    156       0.1477      0.99993
    157       0.1477      0.99993
    158       0.1604      0.99993
    159       0.1855      0.99990
    160       0.1855      0.99990
    161       0.2246      0.99986
    162       0.2464      0.99982
    163       0.2464      0.99982
    164       0.3235      0.99962
    165       0.3404      0.99955
    166       0.3405      0.99955
    167       0.3508      0.99950
    168       0.3533      0.99949
    169       0.3533      0.99949
    170       0.3661      0.99942
    171       0.3830      0.99931
    172       0.3830      0.99931
    173       0.4152      0.99905
    174       0.4152      0.99905
    175       0.4207      0.99899
    176       0.4211      0.99899
    177       0.4212      0.99899
    178       0.4425      0.99875
    179       0.4425      0.99875
    180       0.4475      0.99868
    181       0.4475      0.99868
    182       0.4513      0.99863
    183       0.4819      0.99814
    184       0.4819      0.99814
    185       0.5226      0.99721
    186       0.5226      0.99721
    187       0.5271      0.99709
    188       0.5308      0.99698
    189       0.5447      0.99653
    190       0.5447      0.99653
    191       0.5451      0.99651
    192       0.6182      0.99278
    193       0.6447      0.99062
    194       0.8900      0.90080
    195       0.9537      0.82772
    196       0.9537      0.82772
    197       1.0407      0.66794
    198       1.1708      0.35399
    199       1.2793      0.15622
    200       1.2793      0.15622
    201       1.5510      0.01208
    202       1.5511      0.01208
    203       1.5868      0.00848
    204       2.2077      0.00002
    205       2.6633      0.00000
    206       2.6634      0.00000
    207       2.9750      0.00000
    208       2.9989      0.00000
    209       3.7398      0.00000
    210       3.7403      0.00000
    211       3.9226      0.00000
    212       3.9226      0.00000
    213       4.6395      0.00000
    214       4.7241      0.00000
    215       4.7241      0.00000
    216       4.8498      0.00000
    217       5.0075      0.00000
    218       5.0075      0.00000
    219       5.0490      0.00000
    220       5.2910      0.00000
    221       5.8353      0.00000
    222       5.8398      0.00000
    223       5.9081      0.00000
    224       5.9082      0.00000
    225       6.4513      0.00000
    226       6.6117      0.00000
    227       6.6117      0.00000
    228       6.7959      0.00000
    229       6.8519      0.00000
    230       7.2408      0.00000
    231       7.3558      0.00000
    232       7.4264      0.00000
    233       7.4621      0.00000
    234       7.5131      0.00000
    235       7.5241      0.00000
    236       7.6913      0.00000
    237       7.9139      0.00000
    238       7.9139      0.00000
    239       7.9609      0.00000
    240       8.0281      0.00000
    241       8.3023      0.00000
    242       8.4086      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9828      1.00000
      2      -6.1758      1.00000
      3      -6.1758      1.00000
      4      -4.9250      1.00000
      5      -4.9250      1.00000
      6      -4.5839      1.00000
      7      -4.5839      1.00000
      8      -3.5973      1.00000
      9      -3.5973      1.00000
     10      -3.4112      1.00000
     11      -3.4112      1.00000
     12      -3.4050      1.00000
     13      -3.4038      1.00000
     14      -3.4017      1.00000
     15      -3.2376      1.00000
     16      -3.1180      1.00000
     17      -2.9504      1.00000
     18      -2.9504      1.00000
     19      -2.9504      1.00000
     20      -2.9504      1.00000
     21      -2.9077      1.00000
     22      -2.9077      1.00000
     23      -2.8008      1.00000
     24      -2.8008      1.00000
     25      -2.8008      1.00000
     26      -2.8008      1.00000
     27      -2.7419      1.00000
     28      -2.6334      1.00000
     29      -2.5828      1.00000
     30      -2.5743      1.00000
     31      -2.5743      1.00000
     32      -2.4626      1.00000
     33      -2.4626      1.00000
     34      -2.4625      1.00000
     35      -2.4625      1.00000
     36      -2.4300      1.00000
     37      -2.4300      1.00000
     38      -2.4300      1.00000
     39      -2.4300      1.00000
     40      -2.1956      1.00000
     41      -2.1956      1.00000
     42      -2.1595      1.00000
     43      -2.1188      1.00000
     44      -2.1188      1.00000
     45      -2.1188      1.00000
     46      -2.1188      1.00000
     47      -1.9929      1.00000
     48      -1.9929      1.00000
     49      -1.9527      1.00000
     50      -1.9527      1.00000
     51      -1.9527      1.00000
     52      -1.9527      1.00000
     53      -1.8123      1.00000
     54      -1.8123      1.00000
     55      -1.7042      1.00000
     56      -1.7042      1.00000
     57      -1.6897      1.00000
     58      -1.6897      1.00000
     59      -1.6445      1.00000
     60      -1.6445      1.00000
     61      -1.6445      1.00000
     62      -1.6445      1.00000
     63      -1.5414      1.00000
     64      -1.5414      1.00000
     65      -1.4355      1.00000
     66      -1.4248      1.00000
     67      -1.4248      1.00000
     68      -1.4204      1.00000
     69      -1.4204      1.00000
     70      -1.3486      1.00000
     71      -1.3486      1.00000
     72      -1.3486      1.00000
     73      -1.3486      1.00000
     74      -1.3056      1.00000
     75      -1.3056      1.00000
     76      -1.2882      1.00000
     77      -1.2882      1.00000
     78      -1.2471      1.00000
     79      -1.2279      1.00000
     80      -1.2279      1.00000
     81      -1.2279      1.00000
     82      -1.2279      1.00000
     83      -1.1257      1.00000
     84      -1.1257      1.00000
     85      -1.1010      1.00000
     86      -1.1010      1.00000
     87      -1.0635      1.00000
     88      -1.0635      1.00000
     89      -1.0382      1.00000
     90      -1.0382      1.00000
     91      -1.0296      1.00000
     92      -0.9699      1.00000
     93      -0.9699      1.00000
     94      -0.9699      1.00000
     95      -0.9699      1.00000
     96      -0.9141      1.00000
     97      -0.9141      1.00000
     98      -0.8278      1.00000
     99      -0.8278      1.00000
    100      -0.8272      1.00000
    101      -0.8272      1.00000
    102      -0.8272      1.00000
    103      -0.8272      1.00000
    104      -0.8086      1.00000
    105      -0.7819      1.00000
    106      -0.7819      1.00000
    107      -0.7559      1.00000
    108      -0.7559      1.00000
    109      -0.6634      1.00000
    110      -0.6634      1.00000
    111      -0.6055      1.00000
    112      -0.6055      1.00000
    113      -0.6055      1.00000
    114      -0.6055      1.00000
    115      -0.6034      1.00000
    116      -0.6034      1.00000
    117      -0.5297      1.00000
    118      -0.5297      1.00000
    119      -0.5036      1.00000
    120      -0.5036      1.00000
    121      -0.5036      1.00000
    122      -0.5036      1.00000
    123      -0.4710      1.00000
    124      -0.4535      1.00000
    125      -0.4533      1.00000
    126      -0.4527      1.00000
    127      -0.4527      1.00000
    128      -0.4429      1.00000
    129      -0.3939      1.00000
    130      -0.3939      1.00000
    131      -0.3704      1.00000
    132      -0.3702      1.00000
    133      -0.3342      1.00000
    134      -0.3342      1.00000
    135      -0.3342      1.00000
    136      -0.3342      1.00000
    137      -0.2231      1.00000
    138      -0.2231      1.00000
    139      -0.1366      1.00000
    140      -0.1366      1.00000
    141      -0.1047      0.99999
    142      -0.1045      0.99999
    143       0.0164      0.99998
    144       0.0164      0.99998
    145       0.0164      0.99998
    146       0.0164      0.99998
    147       0.0324      0.99998
    148       0.0324      0.99998
    149       0.0827      0.99997
    150       0.0827      0.99997
    151       0.0827      0.99997
    152       0.0827      0.99997
    153       0.1214      0.99995
    154       0.1215      0.99995
    155       0.1682      0.99992
    156       0.1682      0.99992
    157       0.1797      0.99991
    158       0.1822      0.99991
    159       0.1822      0.99991
    160       0.1822      0.99991
    161       0.1822      0.99991
    162       0.1966      0.99989
    163       0.2733      0.99977
    164       0.2733      0.99977
    165       0.3597      0.99945
    166       0.3597      0.99945
    167       0.3928      0.99924
    168       0.3928      0.99924
    169       0.3928      0.99924
    170       0.3928      0.99924
    171       0.3944      0.99923
    172       0.3944      0.99923
    173       0.4222      0.99898
    174       0.4383      0.99880
    175       0.4383      0.99880
    176       0.4461      0.99870
    177       0.4461      0.99870
    178       0.4999      0.99778
    179       0.5230      0.99720
    180       0.5230      0.99720
    181       0.5230      0.99720
    182       0.5230      0.99720
    183       0.5280      0.99706
    184       0.5358      0.99682
    185       0.5358      0.99682
    186       0.5471      0.99644
    187       0.5473      0.99643
    188       0.5841      0.99486
    189       0.6097      0.99336
    190       0.6097      0.99336
    191       0.6098      0.99336
    192       0.6098      0.99336
    193       0.7301      0.97823
    194       0.7363      0.97687
    195       1.5162      0.01702
    196       1.5163      0.01701
    197       1.9296      0.00028
    198       2.0043      0.00013
    199       2.0047      0.00013
    200       2.1898      0.00002
    201       2.1898      0.00002
    202       2.1898      0.00002
    203       2.1898      0.00002
    204       2.7971      0.00000
    205       2.7971      0.00000
    206       2.7971      0.00000
    207       2.7971      0.00000
    208       3.0539      0.00000
    209       3.4053      0.00000
    210       3.4129      0.00000
    211       3.6030      0.00000
    212       3.6036      0.00000
    213       3.6847      0.00000
    214       3.8259      0.00000
    215       4.1697      0.00000
    216       4.1697      0.00000
    217       4.1698      0.00000
    218       4.1698      0.00000
    219       5.2749      0.00000
    220       5.4416      0.00000
    221       5.6148      0.00000
    222       5.6191      0.00000
    223       5.8331      0.00000
    224       5.8878      0.00000
    225       6.0774      0.00000
    226       6.0775      0.00000
    227       6.0775      0.00000
    228       6.0776      0.00000
    229       6.9825      0.00000
    230       7.0240      0.00000
    231       7.1295      0.00000
    232       7.2668      0.00000
    233       7.5167      0.00000
    234       7.5953      0.00000
    235       7.6238      0.00000
    236       7.7099      0.00000
    237       7.8018      0.00000
    238       7.8023      0.00000
    239       7.8024      0.00000
    240       7.8026      0.00000
    241       8.3227      0.00000
    242       8.3662      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9828      1.00000
      2      -6.3951      1.00000
      3      -5.5414      1.00000
      4      -5.5414      1.00000
      5      -5.1251      1.00000
      6      -4.3632      1.00000
      7      -4.3632      1.00000
      8      -3.5753      1.00000
      9      -3.5540      1.00000
     10      -3.5540      1.00000
     11      -3.4053      1.00000
     12      -3.4040      1.00000
     13      -3.4030      1.00000
     14      -3.1569      1.00000
     15      -3.1569      1.00000
     16      -3.0334      1.00000
     17      -3.0301      1.00000
     18      -3.0301      1.00000
     19      -2.9918      1.00000
     20      -2.9918      1.00000
     21      -2.9821      1.00000
     22      -2.9821      1.00000
     23      -2.8416      1.00000
     24      -2.7995      1.00000
     25      -2.7984      1.00000
     26      -2.6596      1.00000
     27      -2.6596      1.00000
     28      -2.6196      1.00000
     29      -2.5877      1.00000
     30      -2.5877      1.00000
     31      -2.5703      1.00000
     32      -2.5703      1.00000
     33      -2.5264      1.00000
     34      -2.5264      1.00000
     35      -2.4925      1.00000
     36      -2.4517      1.00000
     37      -2.4349      1.00000
     38      -2.4349      1.00000
     39      -2.3249      1.00000
     40      -2.2612      1.00000
     41      -2.2612      1.00000
     42      -2.2335      1.00000
     43      -2.1277      1.00000
     44      -2.1058      1.00000
     45      -2.1058      1.00000
     46      -2.0898      1.00000
     47      -1.9938      1.00000
     48      -1.9626      1.00000
     49      -1.9626      1.00000
     50      -1.8788      1.00000
     51      -1.8788      1.00000
     52      -1.8749      1.00000
     53      -1.8749      1.00000
     54      -1.8070      1.00000
     55      -1.7271      1.00000
     56      -1.6924      1.00000
     57      -1.6924      1.00000
     58      -1.6888      1.00000
     59      -1.6888      1.00000
     60      -1.6595      1.00000
     61      -1.5846      1.00000
     62      -1.5846      1.00000
     63      -1.5782      1.00000
     64      -1.5252      1.00000
     65      -1.4895      1.00000
     66      -1.4895      1.00000
     67      -1.4571      1.00000
     68      -1.4571      1.00000
     69      -1.4494      1.00000
     70      -1.3922      1.00000
     71      -1.3668      1.00000
     72      -1.2574      1.00000
     73      -1.2574      1.00000
     74      -1.2462      1.00000
     75      -1.2462      1.00000
     76      -1.2458      1.00000
     77      -1.2080      1.00000
     78      -1.2014      1.00000
     79      -1.2014      1.00000
     80      -1.1972      1.00000
     81      -1.1972      1.00000
     82      -1.1373      1.00000
     83      -1.1373      1.00000
     84      -1.0929      1.00000
     85      -1.0724      1.00000
     86      -1.0724      1.00000
     87      -1.0690      1.00000
     88      -1.0690      1.00000
     89      -1.0551      1.00000
     90      -1.0303      1.00000
     91      -0.9915      1.00000
     92      -0.9860      1.00000
     93      -0.9860      1.00000
     94      -0.9582      1.00000
     95      -0.9477      1.00000
     96      -0.9251      1.00000
     97      -0.9249      1.00000
     98      -0.9249      1.00000
     99      -0.8987      1.00000
    100      -0.8987      1.00000
    101      -0.8932      1.00000
    102      -0.8599      1.00000
    103      -0.8572      1.00000
    104      -0.8508      1.00000
    105      -0.8508      1.00000
    106      -0.8490      1.00000
    107      -0.8045      1.00000
    108      -0.8045      1.00000
    109      -0.7879      1.00000
    110      -0.7131      1.00000
    111      -0.7131      1.00000
    112      -0.7099      1.00000
    113      -0.7099      1.00000
    114      -0.6333      1.00000
    115      -0.6036      1.00000
    116      -0.5926      1.00000
    117      -0.5926      1.00000
    118      -0.5213      1.00000
    119      -0.5213      1.00000
    120      -0.4436      1.00000
    121      -0.4436      1.00000
    122      -0.4248      1.00000
    123      -0.4247      1.00000
    124      -0.4162      1.00000
    125      -0.4127      1.00000
    126      -0.4082      1.00000
    127      -0.4082      1.00000
    128      -0.3841      1.00000
    129      -0.3579      1.00000
    130      -0.3579      1.00000
    131      -0.3444      1.00000
    132      -0.3058      1.00000
    133      -0.2759      1.00000
    134      -0.2654      1.00000
    135      -0.2472      1.00000
    136      -0.2472      1.00000
    137      -0.2125      1.00000
    138      -0.2125      1.00000
    139      -0.1254      1.00000
    140      -0.1254      1.00000
    141      -0.0992      0.99999
    142      -0.0678      0.99999
    143      -0.0138      0.99999
    144       0.0000      0.99998
    145       0.0000      0.99998
    146       0.0011      0.99998
    147       0.0011      0.99998
    148       0.0273      0.99998
    149       0.0273      0.99998
    150       0.0280      0.99998
    151       0.0464      0.99998
    152       0.0860      0.99996
    153       0.0860      0.99996
    154       0.1010      0.99996
    155       0.1010      0.99996
    156       0.1177      0.99995
    157       0.1251      0.99995
    158       0.1251      0.99995
    159       0.1947      0.99989
    160       0.1947      0.99989
    161       0.2126      0.99987
    162       0.2542      0.99981
    163       0.2936      0.99972
    164       0.2936      0.99972
    165       0.3285      0.99960
    166       0.3626      0.99944
    167       0.3626      0.99944
    168       0.3828      0.99931
    169       0.3996      0.99918
    170       0.3996      0.99918
    171       0.4150      0.99905
    172       0.4502      0.99865
    173       0.4505      0.99864
    174       0.4505      0.99864
    175       0.4521      0.99862
    176       0.4521      0.99862
    177       0.4584      0.99853
    178       0.4584      0.99853
    179       0.4605      0.99850
    180       0.4605      0.99850
    181       0.4846      0.99809
    182       0.5251      0.99714
    183       0.5251      0.99714
    184       0.5388      0.99672
    185       0.5444      0.99654
    186       0.5599      0.99596
    187       0.5660      0.99571
    188       0.5660      0.99571
    189       0.6056      0.99363
    190       0.6314      0.99177
    191       0.6314      0.99177
    192       0.9060      0.88553
    193       0.9062      0.88531
    194       1.0780      0.58070
    195       1.0781      0.58069
    196       1.3511      0.08281
    197       1.3511      0.08281
    198       1.7703      0.00136
    199       2.0781      0.00006
    200       2.0781      0.00006
    201       2.2217      0.00001
    202       2.6298      0.00000
    203       2.6299      0.00000
    204       2.6385      0.00000
    205       2.6393      0.00000
    206       2.8080      0.00000
    207       2.8080      0.00000
    208       2.8377      0.00000
    209       3.0625      0.00000
    210       3.5057      0.00000
    211       3.8292      0.00000
    212       3.8292      0.00000
    213       4.1263      0.00000
    214       4.2697      0.00000
    215       4.3145      0.00000
    216       4.3236      0.00000
    217       4.6946      0.00000
    218       4.8209      0.00000
    219       4.8210      0.00000
    220       4.9046      0.00000
    221       4.9049      0.00000
    222       5.1188      0.00000
    223       5.1570      0.00000
    224       5.6680      0.00000
    225       6.0041      0.00000
    226       6.0802      0.00000
    227       6.4154      0.00000
    228       6.4436      0.00000
    229       6.4672      0.00000
    230       7.1639      0.00000
    231       7.2004      0.00000
    232       7.2006      0.00000
    233       7.2078      0.00000
    234       7.3332      0.00000
    235       7.3603      0.00000
    236       7.8598      0.00000
    237       7.8617      0.00000
    238       8.0485      0.00000
    239       8.0989      0.00000
    240       8.1936      0.00000
    241       8.3058      0.00000
    242       8.4694      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9828      1.00000
      2      -6.1758      1.00000
      3      -6.1758      1.00000
      4      -4.9250      1.00000
      5      -4.9250      1.00000
      6      -4.5839      1.00000
      7      -4.5839      1.00000
      8      -3.5973      1.00000
      9      -3.5973      1.00000
     10      -3.4112      1.00000
     11      -3.4112      1.00000
     12      -3.4049      1.00000
     13      -3.4038      1.00000
     14      -3.4018      1.00000
     15      -3.2376      1.00000
     16      -3.1180      1.00000
     17      -2.9504      1.00000
     18      -2.9504      1.00000
     19      -2.9504      1.00000
     20      -2.9504      1.00000
     21      -2.9077      1.00000
     22      -2.9077      1.00000
     23      -2.8008      1.00000
     24      -2.8008      1.00000
     25      -2.8008      1.00000
     26      -2.8008      1.00000
     27      -2.7419      1.00000
     28      -2.6334      1.00000
     29      -2.5828      1.00000
     30      -2.5743      1.00000
     31      -2.5743      1.00000
     32      -2.4626      1.00000
     33      -2.4625      1.00000
     34      -2.4625      1.00000
     35      -2.4625      1.00000
     36      -2.4300      1.00000
     37      -2.4300      1.00000
     38      -2.4300      1.00000
     39      -2.4300      1.00000
     40      -2.1956      1.00000
     41      -2.1956      1.00000
     42      -2.1595      1.00000
     43      -2.1188      1.00000
     44      -2.1188      1.00000
     45      -2.1188      1.00000
     46      -2.1188      1.00000
     47      -1.9929      1.00000
     48      -1.9929      1.00000
     49      -1.9527      1.00000
     50      -1.9527      1.00000
     51      -1.9527      1.00000
     52      -1.9527      1.00000
     53      -1.8123      1.00000
     54      -1.8123      1.00000
     55      -1.7042      1.00000
     56      -1.7042      1.00000
     57      -1.6897      1.00000
     58      -1.6897      1.00000
     59      -1.6445      1.00000
     60      -1.6445      1.00000
     61      -1.6445      1.00000
     62      -1.6445      1.00000
     63      -1.5414      1.00000
     64      -1.5414      1.00000
     65      -1.4355      1.00000
     66      -1.4248      1.00000
     67      -1.4248      1.00000
     68      -1.4204      1.00000
     69      -1.4204      1.00000
     70      -1.3486      1.00000
     71      -1.3486      1.00000
     72      -1.3486      1.00000
     73      -1.3486      1.00000
     74      -1.3056      1.00000
     75      -1.3056      1.00000
     76      -1.2882      1.00000
     77      -1.2882      1.00000
     78      -1.2471      1.00000
     79      -1.2279      1.00000
     80      -1.2279      1.00000
     81      -1.2279      1.00000
     82      -1.2279      1.00000
     83      -1.1257      1.00000
     84      -1.1257      1.00000
     85      -1.1010      1.00000
     86      -1.1010      1.00000
     87      -1.0635      1.00000
     88      -1.0635      1.00000
     89      -1.0382      1.00000
     90      -1.0382      1.00000
     91      -1.0296      1.00000
     92      -0.9699      1.00000
     93      -0.9699      1.00000
     94      -0.9699      1.00000
     95      -0.9699      1.00000
     96      -0.9141      1.00000
     97      -0.9141      1.00000
     98      -0.8278      1.00000
     99      -0.8278      1.00000
    100      -0.8272      1.00000
    101      -0.8272      1.00000
    102      -0.8272      1.00000
    103      -0.8272      1.00000
    104      -0.8086      1.00000
    105      -0.7819      1.00000
    106      -0.7819      1.00000
    107      -0.7559      1.00000
    108      -0.7559      1.00000
    109      -0.6634      1.00000
    110      -0.6634      1.00000
    111      -0.6055      1.00000
    112      -0.6055      1.00000
    113      -0.6055      1.00000
    114      -0.6055      1.00000
    115      -0.6034      1.00000
    116      -0.6034      1.00000
    117      -0.5297      1.00000
    118      -0.5297      1.00000
    119      -0.5036      1.00000
    120      -0.5036      1.00000
    121      -0.5036      1.00000
    122      -0.5036      1.00000
    123      -0.4710      1.00000
    124      -0.4535      1.00000
    125      -0.4533      1.00000
    126      -0.4527      1.00000
    127      -0.4527      1.00000
    128      -0.4429      1.00000
    129      -0.3939      1.00000
    130      -0.3939      1.00000
    131      -0.3704      1.00000
    132      -0.3702      1.00000
    133      -0.3342      1.00000
    134      -0.3342      1.00000
    135      -0.3342      1.00000
    136      -0.3342      1.00000
    137      -0.2231      1.00000
    138      -0.2231      1.00000
    139      -0.1366      1.00000
    140      -0.1366      1.00000
    141      -0.1047      0.99999
    142      -0.1045      0.99999
    143       0.0164      0.99998
    144       0.0164      0.99998
    145       0.0164      0.99998
    146       0.0164      0.99998
    147       0.0324      0.99998
    148       0.0324      0.99998
    149       0.0827      0.99997
    150       0.0827      0.99997
    151       0.0827      0.99997
    152       0.0827      0.99997
    153       0.1214      0.99995
    154       0.1215      0.99995
    155       0.1682      0.99992
    156       0.1682      0.99992
    157       0.1797      0.99991
    158       0.1822      0.99991
    159       0.1822      0.99991
    160       0.1822      0.99991
    161       0.1822      0.99991
    162       0.1966      0.99989
    163       0.2733      0.99977
    164       0.2733      0.99977
    165       0.3597      0.99945
    166       0.3597      0.99945
    167       0.3928      0.99924
    168       0.3928      0.99924
    169       0.3928      0.99924
    170       0.3928      0.99924
    171       0.3944      0.99923
    172       0.3944      0.99923
    173       0.4222      0.99898
    174       0.4383      0.99880
    175       0.4383      0.99880
    176       0.4461      0.99870
    177       0.4461      0.99870
    178       0.4999      0.99778
    179       0.5230      0.99720
    180       0.5230      0.99720
    181       0.5230      0.99720
    182       0.5230      0.99720
    183       0.5280      0.99706
    184       0.5358      0.99682
    185       0.5358      0.99682
    186       0.5471      0.99644
    187       0.5473      0.99643
    188       0.5841      0.99486
    189       0.6097      0.99336
    190       0.6097      0.99336
    191       0.6098      0.99336
    192       0.6098      0.99336
    193       0.7301      0.97823
    194       0.7363      0.97687
    195       1.5162      0.01702
    196       1.5163      0.01701
    197       1.9296      0.00028
    198       2.0043      0.00013
    199       2.0047      0.00013
    200       2.1898      0.00002
    201       2.1898      0.00002
    202       2.1898      0.00002
    203       2.1898      0.00002
    204       2.7971      0.00000
    205       2.7971      0.00000
    206       2.7971      0.00000
    207       2.7971      0.00000
    208       3.0539      0.00000
    209       3.4053      0.00000
    210       3.4129      0.00000
    211       3.6030      0.00000
    212       3.6036      0.00000
    213       3.6847      0.00000
    214       3.8260      0.00000
    215       4.1697      0.00000
    216       4.1697      0.00000
    217       4.1698      0.00000
    218       4.1698      0.00000
    219       5.2748      0.00000
    220       5.4417      0.00000
    221       5.6148      0.00000
    222       5.6191      0.00000
    223       5.8330      0.00000
    224       5.8880      0.00000
    225       6.0774      0.00000
    226       6.0775      0.00000
    227       6.0775      0.00000
    228       6.0776      0.00000
    229       6.9822      0.00000
    230       7.0240      0.00000
    231       7.1294      0.00000
    232       7.2668      0.00000
    233       7.5168      0.00000
    234       7.5953      0.00000
    235       7.6238      0.00000
    236       7.7102      0.00000
    237       7.8019      0.00000
    238       7.8023      0.00000
    239       7.8024      0.00000
    240       7.8026      0.00000
    241       8.3276      0.00000
    242       8.3670      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9834      1.00000
      2      -7.1323      1.00000
      3      -5.8141      1.00000
      4      -4.1024      1.00000
      5      -3.9912      1.00000
      6      -3.9912      1.00000
      7      -3.9912      1.00000
      8      -3.9912      1.00000
      9      -3.9912      1.00000
     10      -3.9912      1.00000
     11      -3.4066      1.00000
     12      -3.4030      1.00000
     13      -3.4029      1.00000
     14      -3.1983      1.00000
     15      -3.1983      1.00000
     16      -3.1983      1.00000
     17      -3.1982      1.00000
     18      -3.1982      1.00000
     19      -3.1982      1.00000
     20      -3.1768      1.00000
     21      -2.4094      1.00000
     22      -2.4094      1.00000
     23      -2.4094      1.00000
     24      -2.4094      1.00000
     25      -2.4094      1.00000
     26      -2.4094      1.00000
     27      -1.9375      1.00000
     28      -1.9375      1.00000
     29      -1.9375      1.00000
     30      -1.9375      1.00000
     31      -1.9375      1.00000
     32      -1.9375      1.00000
     33      -1.7595      1.00000
     34      -1.7595      1.00000
     35      -1.7490      1.00000
     36      -1.7490      1.00000
     37      -1.7490      1.00000
     38      -1.7490      1.00000
     39      -1.7228      1.00000
     40      -1.7228      1.00000
     41      -1.7228      1.00000
     42      -1.7228      1.00000
     43      -1.7228      1.00000
     44      -1.7228      1.00000
     45      -1.6877      1.00000
     46      -1.6877      1.00000
     47      -1.6877      1.00000
     48      -1.6877      1.00000
     49      -1.4346      1.00000
     50      -1.4346      1.00000
     51      -1.3830      1.00000
     52      -1.3830      1.00000
     53      -1.3830      1.00000
     54      -1.3830      1.00000
     55      -1.3830      1.00000
     56      -1.3830      1.00000
     57      -1.2780      1.00000
     58      -1.2779      1.00000
     59      -0.9766      1.00000
     60      -0.9766      1.00000
     61      -0.9766      1.00000
     62      -0.9766      1.00000
     63      -0.9766      1.00000
     64      -0.9766      1.00000
     65      -0.8017      1.00000
     66      -0.8017      1.00000
     67      -0.8017      1.00000
     68      -0.8017      1.00000
     69      -0.7080      1.00000
     70      -0.7080      1.00000
     71      -0.7080      1.00000
     72      -0.7080      1.00000
     73      -0.7080      1.00000
     74      -0.7080      1.00000
     75      -0.6749      1.00000
     76      -0.5739      1.00000
     77      -0.5065      1.00000
     78      -0.5065      1.00000
     79      -0.4171      1.00000
     80      -0.4171      1.00000
     81      -0.4171      1.00000
     82      -0.4171      1.00000
     83      -0.4171      1.00000
     84      -0.4171      1.00000
     85      -0.4016      1.00000
     86      -0.4016      1.00000
     87      -0.3772      1.00000
     88      -0.3772      1.00000
     89      -0.3772      1.00000
     90      -0.3772      1.00000
     91      -0.3368      1.00000
     92      -0.3219      1.00000
     93      -0.3219      1.00000
     94      -0.3219      1.00000
     95      -0.3219      1.00000
     96      -0.2567      1.00000
     97      -0.2567      1.00000
     98      -0.2567      1.00000
     99      -0.2567      1.00000
    100      -0.2567      1.00000
    101      -0.2567      1.00000
    102      -0.2382      1.00000
    103      -0.2382      1.00000
    104      -0.2358      1.00000
    105      -0.2357      1.00000
    106      -0.2357      1.00000
    107      -0.2357      1.00000
    108      -0.2357      1.00000
    109      -0.2357      1.00000
    110      -0.1632      1.00000
    111      -0.1632      1.00000
    112       0.0051      0.99998
    113       0.0051      0.99998
    114       0.0051      0.99998
    115       0.0051      0.99998
    116       0.0051      0.99998
    117       0.0051      0.99998
    118       0.1911      0.99990
    119       0.1911      0.99990
    120       0.1911      0.99990
    121       0.1912      0.99990
    122       0.1912      0.99990
    123       0.1912      0.99990
    124       0.2186      0.99987
    125       0.2186      0.99987
    126       0.2186      0.99987
    127       0.2186      0.99987
    128       0.2186      0.99987
    129       0.2186      0.99987
    130       0.3052      0.99968
    131       0.3052      0.99968
    132       0.5170      0.99737
    133       0.5170      0.99737
    134       0.5264      0.99710
    135       0.5264      0.99710
    136       0.5265      0.99710
    137       0.5265      0.99710
    138       0.6524      0.98987
    139       0.6524      0.98987
    140       0.6524      0.98987
    141       0.6524      0.98987
    142       0.6524      0.98987
    143       0.6524      0.98987
    144       0.6760      0.98721
    145       0.6760      0.98721
    146       0.7285      0.97856
    147       0.8157      0.95021
    148       0.8157      0.95020
    149       0.8157      0.95020
    150       0.8158      0.95019
    151       0.8158      0.95019
    152       0.8158      0.95018
    153       0.8817      0.90796
    154       0.8817      0.90796
    155       0.8817      0.90796
    156       0.8817      0.90796
    157       0.8817      0.90796
    158       0.8817      0.90796
    159       0.9374      0.84971
    160       0.9374      0.84966
    161       0.9374      0.84966
    162       0.9375      0.84962
    163       0.9375      0.84962
    164       0.9375      0.84959
    165       0.9951      0.76036
    166       0.9952      0.76035
    167       0.9952      0.76035
    168       0.9952      0.76034
    169       0.9952      0.76034
    170       0.9952      0.76034
    171       1.0235      0.70498
    172       1.0235      0.70497
    173       1.0424      0.66426
    174       1.0424      0.66425
    175       1.0424      0.66424
    176       1.0424      0.66424
    177       1.0424      0.66424
    178       1.0424      0.66424
    179       1.0457      0.65690
    180       1.0457      0.65690
    181       1.0922      0.54579
    182       1.0922      0.54579
    183       1.0922      0.54578
    184       1.0922      0.54578
    185       1.0923      0.54578
    186       1.0923      0.54578
    187       1.1633      0.37119
    188       1.1633      0.37118
    189       1.1669      0.36293
    190       1.1669      0.36293
    191       1.1669      0.36291
    192       1.1669      0.36291
    193       1.2539      0.19273
    194       1.2539      0.19273
    195       1.3143      0.11537
    196       1.3143      0.11537
    197       1.3143      0.11537
    198       1.3143      0.11537
    199       1.3143      0.11537
    200       1.3143      0.11537
    201       1.4899      0.02204
    202       2.1721      0.00002
    203       2.1723      0.00002
    204       2.1723      0.00002
    205       2.1725      0.00002
    206       2.1725      0.00002
    207       2.1726      0.00002
    208       4.3872      0.00000
    209       4.3885      0.00000
    210       4.3885      0.00000
    211       4.3900      0.00000
    212       4.3900      0.00000
    213       4.3906      0.00000
    214       4.4148      0.00000
    215       5.1726      0.00000
    216       6.1743      0.00000
    217       6.1743      0.00000
    218       6.4078      0.00000
    219       6.4078      0.00000
    220       6.4078      0.00000
    221       6.4078      0.00000
    222       6.5319      0.00000
    223       6.6013      0.00000
    224       6.6013      0.00000
    225       6.6123      0.00000
    226       6.6123      0.00000
    227       6.6334      0.00000
    228       6.7270      0.00000
    229       7.1407      0.00000
    230       7.1407      0.00000
    231       7.1407      0.00000
    232       7.1407      0.00000
    233       7.4759      0.00000
    234       7.4759      0.00000
    235       7.9497      0.00000
    236       7.9500      0.00000
    237       8.0207      0.00000
    238       8.0226      0.00000
    239       8.1085      0.00000
    240       8.1187      0.00000
    241       8.1307      0.00000
    242       8.1914      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9831      1.00000
      2      -6.8999      1.00000
      3      -5.5919      1.00000
      4      -5.1846      1.00000
      5      -4.4386      1.00000
      6      -4.4386      1.00000
      7      -4.0441      1.00000
      8      -3.8951      1.00000
      9      -3.4535      1.00000
     10      -3.4535      1.00000
     11      -3.4061      1.00000
     12      -3.4041      1.00000
     13      -3.4026      1.00000
     14      -3.3388      1.00000
     15      -3.3388      1.00000
     16      -3.0917      1.00000
     17      -3.0004      1.00000
     18      -2.8314      1.00000
     19      -2.8314      1.00000
     20      -2.8108      1.00000
     21      -2.6741      1.00000
     22      -2.3885      1.00000
     23      -2.3885      1.00000
     24      -2.3618      1.00000
     25      -2.3070      1.00000
     26      -2.3070      1.00000
     27      -2.0970      1.00000
     28      -2.0970      1.00000
     29      -2.0837      1.00000
     30      -2.0474      1.00000
     31      -2.0474      1.00000
     32      -2.0299      1.00000
     33      -1.9513      1.00000
     34      -1.9390      1.00000
     35      -1.9390      1.00000
     36      -1.8300      1.00000
     37      -1.8300      1.00000
     38      -1.8179      1.00000
     39      -1.8179      1.00000
     40      -1.7488      1.00000
     41      -1.7488      1.00000
     42      -1.6881      1.00000
     43      -1.6881      1.00000
     44      -1.5708      1.00000
     45      -1.5420      1.00000
     46      -1.5420      1.00000
     47      -1.5292      1.00000
     48      -1.5292      1.00000
     49      -1.4582      1.00000
     50      -1.4559      1.00000
     51      -1.4559      1.00000
     52      -1.3785      1.00000
     53      -1.3785      1.00000
     54      -1.2722      1.00000
     55      -1.2722      1.00000
     56      -1.2469      1.00000
     57      -1.2469      1.00000
     58      -1.1315      1.00000
     59      -1.0947      1.00000
     60      -1.0947      1.00000
     61      -1.0313      1.00000
     62      -1.0313      1.00000
     63      -1.0246      1.00000
     64      -0.9607      1.00000
     65      -0.8663      1.00000
     66      -0.8663      1.00000
     67      -0.8088      1.00000
     68      -0.8088      1.00000
     69      -0.7975      1.00000
     70      -0.7975      1.00000
     71      -0.7926      1.00000
     72      -0.6960      1.00000
     73      -0.6908      1.00000
     74      -0.6665      1.00000
     75      -0.6665      1.00000
     76      -0.6065      1.00000
     77      -0.5925      1.00000
     78      -0.5212      1.00000
     79      -0.5038      1.00000
     80      -0.5038      1.00000
     81      -0.4785      1.00000
     82      -0.4785      1.00000
     83      -0.4515      1.00000
     84      -0.4514      1.00000
     85      -0.4112      1.00000
     86      -0.4093      1.00000
     87      -0.4058      1.00000
     88      -0.3937      1.00000
     89      -0.3937      1.00000
     90      -0.3835      1.00000
     91      -0.3703      1.00000
     92      -0.3703      1.00000
     93      -0.3505      1.00000
     94      -0.3505      1.00000
     95      -0.3501      1.00000
     96      -0.3466      1.00000
     97      -0.3281      1.00000
     98      -0.3126      1.00000
     99      -0.3050      1.00000
    100      -0.3050      1.00000
    101      -0.2615      1.00000
    102      -0.2615      1.00000
    103      -0.2431      1.00000
    104      -0.2431      1.00000
    105      -0.2261      1.00000
    106      -0.1755      1.00000
    107      -0.1755      1.00000
    108      -0.1740      1.00000
    109      -0.1740      1.00000
    110      -0.1688      1.00000
    111      -0.1567      1.00000
    112      -0.1559      1.00000
    113      -0.1558      1.00000
    114      -0.0782      0.99999
    115      -0.0782      0.99999
    116      -0.0728      0.99999
    117      -0.0151      0.99999
    118       0.0970      0.99996
    119       0.0970      0.99996
    120       0.1527      0.99993
    121       0.1733      0.99992
    122       0.1733      0.99992
    123       0.1910      0.99990
    124       0.2228      0.99986
    125       0.2228      0.99986
    126       0.2521      0.99981
    127       0.2521      0.99981
    128       0.3209      0.99963
    129       0.3585      0.99946
    130       0.3694      0.99940
    131       0.3694      0.99940
    132       0.3757      0.99936
    133       0.4069      0.99912
    134       0.4069      0.99912
    135       0.4418      0.99876
    136       0.4656      0.99842
    137       0.5154      0.99741
    138       0.5546      0.99617
    139       0.5546      0.99617
    140       0.5577      0.99605
    141       0.5577      0.99605
    142       0.6195      0.99269
    143       0.6372      0.99129
    144       0.6372      0.99129
    145       0.6637      0.98867
    146       0.6666      0.98834
    147       0.6714      0.98778
    148       0.6834      0.98624
    149       0.7210      0.98008
    150       0.7210      0.98008
    151       0.7560      0.97199
    152       0.7560      0.97198
    153       0.7728      0.96701
    154       0.8122      0.95186
    155       0.8448      0.93449
    156       0.8448      0.93449
    157       0.8456      0.93405
    158       0.8553      0.92779
    159       0.8553      0.92779
    160       0.9263      0.86329
    161       0.9263      0.86328
    162       0.9489      0.83441
    163       0.9489      0.83440
    164       0.9552      0.82549
    165       1.0188      0.71467
    166       1.0188      0.71467
    167       1.0277      0.69615
    168       1.0277      0.69614
    169       1.0287      0.69416
    170       1.0440      0.66061
    171       1.0932      0.54343
    172       1.0932      0.54342
    173       1.1057      0.51234
    174       1.1057      0.51233
    175       1.1124      0.49558
    176       1.1453      0.41414
    177       1.1453      0.41413
    178       1.1714      0.35254
    179       1.1813      0.33019
    180       1.1813      0.33018
    181       1.2090      0.27222
    182       1.2090      0.27222
    183       1.2396      0.21595
    184       1.2396      0.21595
    185       1.2590      0.18486
    186       1.2866      0.14675
    187       1.2913      0.14105
    188       1.2922      0.13991
    189       1.3150      0.11469
    190       1.3150      0.11468
    191       1.3388      0.09263
    192       1.3388      0.09263
    193       1.3667      0.07167
    194       1.4159      0.04508
    195       1.5694      0.01007
    196       1.5694      0.01007
    197       1.5745      0.00958
    198       1.5750      0.00953
    199       1.7904      0.00112
    200       1.7904      0.00112
    201       1.9570      0.00021
    202       2.0084      0.00013
    203       2.0084      0.00013
    204       2.3821      0.00000
    205       2.9194      0.00000
    206       2.9194      0.00000
    207       3.0991      0.00000
    208       3.2905      0.00000
    209       3.9849      0.00000
    210       3.9854      0.00000
    211       4.2594      0.00000
    212       4.2594      0.00000
    213       4.6592      0.00000
    214       4.9696      0.00000
    215       4.9696      0.00000
    216       5.0018      0.00000
    217       5.1617      0.00000
    218       5.1617      0.00000
    219       5.1687      0.00000
    220       5.3625      0.00000
    221       5.9658      0.00000
    222       5.9715      0.00000
    223       6.0796      0.00000
    224       6.0797      0.00000
    225       6.4781      0.00000
    226       6.8086      0.00000
    227       6.8087      0.00000
    228       6.8535      0.00000
    229       6.8938      0.00000
    230       7.2693      0.00000
    231       7.3870      0.00000
    232       7.5108      0.00000
    233       7.6192      0.00000
    234       7.6330      0.00000
    235       7.6766      0.00000
    236       7.7522      0.00000
    237       8.1145      0.00000
    238       8.1292      0.00000
    239       8.1293      0.00000
    240       8.1594      0.00000
    241       8.3786      0.00000
    242       8.5467      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9829      1.00000
      2      -6.2240      1.00000
      3      -6.2240      1.00000
      4      -4.9576      1.00000
      5      -4.9575      1.00000
      6      -4.5963      1.00000
      7      -4.5963      1.00000
      8      -3.5443      1.00000
      9      -3.5443      1.00000
     10      -3.4052      1.00000
     11      -3.4040      1.00000
     12      -3.4017      1.00000
     13      -3.3299      1.00000
     14      -3.3299      1.00000
     15      -2.8220      1.00000
     16      -2.7502      1.00000
     17      -2.6369      1.00000
     18      -2.6369      1.00000
     19      -2.6369      1.00000
     20      -2.6369      1.00000
     21      -2.5327      1.00000
     22      -2.5327      1.00000
     23      -2.4389      1.00000
     24      -2.4389      1.00000
     25      -2.4389      1.00000
     26      -2.4389      1.00000
     27      -2.3443      1.00000
     28      -2.3443      1.00000
     29      -2.2189      1.00000
     30      -2.2080      1.00000
     31      -2.0873      1.00000
     32      -2.0764      1.00000
     33      -2.0764      1.00000
     34      -2.0764      1.00000
     35      -2.0764      1.00000
     36      -1.8461      1.00000
     37      -1.8461      1.00000
     38      -1.8461      1.00000
     39      -1.8461      1.00000
     40      -1.6889      1.00000
     41      -1.6889      1.00000
     42      -1.6394      1.00000
     43      -1.6394      1.00000
     44      -1.6394      1.00000
     45      -1.6394      1.00000
     46      -1.6389      1.00000
     47      -1.3931      1.00000
     48      -1.3931      1.00000
     49      -1.3931      1.00000
     50      -1.3931      1.00000
     51      -1.3839      1.00000
     52      -1.3839      1.00000
     53      -1.2052      1.00000
     54      -1.2052      1.00000
     55      -1.1953      1.00000
     56      -1.1953      1.00000
     57      -1.1673      1.00000
     58      -1.1673      1.00000
     59      -1.1673      1.00000
     60      -1.1673      1.00000
     61      -1.1112      1.00000
     62      -1.1112      1.00000
     63      -0.9591      1.00000
     64      -0.8919      1.00000
     65      -0.8919      1.00000
     66      -0.8546      1.00000
     67      -0.8546      1.00000
     68      -0.8453      1.00000
     69      -0.8453      1.00000
     70      -0.7997      1.00000
     71      -0.7997      1.00000
     72      -0.7577      1.00000
     73      -0.7577      1.00000
     74      -0.7577      1.00000
     75      -0.7577      1.00000
     76      -0.7237      1.00000
     77      -0.7237      1.00000
     78      -0.6534      1.00000
     79      -0.6534      1.00000
     80      -0.6534      1.00000
     81      -0.6534      1.00000
     82      -0.6450      1.00000
     83      -0.4967      1.00000
     84      -0.4967      1.00000
     85      -0.4928      1.00000
     86      -0.4928      1.00000
     87      -0.4887      1.00000
     88      -0.4887      1.00000
     89      -0.4115      1.00000
     90      -0.4115      1.00000
     91      -0.3926      1.00000
     92      -0.3925      1.00000
     93      -0.3925      1.00000
     94      -0.3925      1.00000
     95      -0.3804      1.00000
     96      -0.2706      1.00000
     97      -0.2427      1.00000
     98      -0.2427      1.00000
     99      -0.2427      1.00000
    100      -0.2427      1.00000
    101      -0.1761      1.00000
    102      -0.1761      1.00000
    103      -0.1757      1.00000
    104      -0.1757      1.00000
    105      -0.1491      1.00000
    106      -0.1491      1.00000
    107      -0.1051      0.99999
    108      -0.1051      0.99999
    109      -0.0715      0.99999
    110      -0.0715      0.99999
    111      -0.0634      0.99999
    112      -0.0634      0.99999
    113      -0.0634      0.99999
    114      -0.0634      0.99999
    115       0.0484      0.99998
    116       0.0484      0.99998
    117       0.0484      0.99998
    118       0.0484      0.99998
    119       0.0580      0.99997
    120       0.0580      0.99997
    121       0.0935      0.99996
    122       0.0937      0.99996
    123       0.1132      0.99995
    124       0.1743      0.99991
    125       0.1743      0.99991
    126       0.1751      0.99991
    127       0.1987      0.99989
    128       0.1988      0.99989
    129       0.2180      0.99987
    130       0.2180      0.99987
    131       0.2641      0.99979
    132       0.2641      0.99979
    133       0.2641      0.99979
    134       0.2641      0.99979
    135       0.2879      0.99973
    136       0.2879      0.99973
    137       0.4358      0.99883
    138       0.4358      0.99883
    139       0.5004      0.99777
    140       0.5004      0.99777
    141       0.5216      0.99724
    142       0.5218      0.99724
    143       0.6510      0.99001
    144       0.6510      0.99001
    145       0.6510      0.99001
    146       0.6510      0.99001
    147       0.6855      0.98595
    148       0.6855      0.98595
    149       0.7280      0.97867
    150       0.7280      0.97867
    151       0.7893      0.96133
    152       0.7893      0.96133
    153       0.7893      0.96133
    154       0.7893      0.96133
    155       0.8322      0.94180
    156       0.8689      0.91816
    157       0.8689      0.91816
    158       0.8689      0.91816
    159       0.8689      0.91815
    160       0.8704      0.91698
    161       0.9081      0.88342
    162       0.9081      0.88342
    163       0.9388      0.84795
    164       0.9388      0.84794
    165       1.0376      0.67486
    166       1.0376      0.67485
    167       1.0579      0.62879
    168       1.0579      0.62878
    169       1.1151      0.48890
    170       1.1151      0.48889
    171       1.1286      0.45522
    172       1.1311      0.44893
    173       1.1311      0.44891
    174       1.1311      0.44890
    175       1.1311      0.44889
    176       1.1482      0.40723
    177       1.1484      0.40659
    178       1.1603      0.37823
    179       1.2001      0.29012
    180       1.2001      0.29012
    181       1.2713      0.16705
    182       1.2713      0.16705
    183       1.2773      0.15879
    184       1.2787      0.15700
    185       1.2787      0.15699
    186       1.2787      0.15698
    187       1.2787      0.15697
    188       1.3677      0.07102
    189       1.4055      0.04979
    190       1.4055      0.04979
    191       1.4055      0.04978
    192       1.4055      0.04978
    193       1.4875      0.02256
    194       1.5086      0.01834
    195       2.0024      0.00013
    196       2.0025      0.00013
    197       2.0585      0.00008
    198       2.3593      0.00000
    199       2.3596      0.00000
    200       2.6694      0.00000
    201       2.6694      0.00000
    202       2.6694      0.00000
    203       2.6694      0.00000
    204       3.1513      0.00000
    205       3.1513      0.00000
    206       3.1513      0.00000
    207       3.1513      0.00000
    208       3.2680      0.00000
    209       3.5880      0.00000
    210       3.5962      0.00000
    211       3.8641      0.00000
    212       3.8648      0.00000
    213       3.8976      0.00000
    214       3.8999      0.00000
    215       4.3666      0.00000
    216       4.3666      0.00000
    217       4.3666      0.00000
    218       4.3666      0.00000
    219       5.2989      0.00000
    220       5.4648      0.00000
    221       5.7506      0.00000
    222       5.7576      0.00000
    223       5.8999      0.00000
    224       5.9608      0.00000
    225       6.2146      0.00000
    226       6.2147      0.00000
    227       6.2147      0.00000
    228       6.2148      0.00000
    229       7.0128      0.00000
    230       7.1603      0.00000
    231       7.3174      0.00000
    232       7.3446      0.00000
    233       7.5787      0.00000
    234       7.6354      0.00000
    235       7.7523      0.00000
    236       7.8314      0.00000
    237       8.0274      0.00000
    238       8.0280      0.00000
    239       8.0284      0.00000
    240       8.0285      0.00000
    241       8.4258      0.00000
    242       8.5152      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9831      1.00000
      2      -6.8999      1.00000
      3      -5.5919      1.00000
      4      -5.1846      1.00000
      5      -4.4386      1.00000
      6      -4.4386      1.00000
      7      -4.0441      1.00000
      8      -3.8951      1.00000
      9      -3.4535      1.00000
     10      -3.4535      1.00000
     11      -3.4061      1.00000
     12      -3.4041      1.00000
     13      -3.4026      1.00000
     14      -3.3388      1.00000
     15      -3.3388      1.00000
     16      -3.0917      1.00000
     17      -3.0004      1.00000
     18      -2.8314      1.00000
     19      -2.8314      1.00000
     20      -2.8108      1.00000
     21      -2.6741      1.00000
     22      -2.3885      1.00000
     23      -2.3885      1.00000
     24      -2.3618      1.00000
     25      -2.3070      1.00000
     26      -2.3070      1.00000
     27      -2.0970      1.00000
     28      -2.0970      1.00000
     29      -2.0837      1.00000
     30      -2.0474      1.00000
     31      -2.0474      1.00000
     32      -2.0299      1.00000
     33      -1.9513      1.00000
     34      -1.9390      1.00000
     35      -1.9390      1.00000
     36      -1.8300      1.00000
     37      -1.8300      1.00000
     38      -1.8179      1.00000
     39      -1.8179      1.00000
     40      -1.7488      1.00000
     41      -1.7488      1.00000
     42      -1.6881      1.00000
     43      -1.6881      1.00000
     44      -1.5708      1.00000
     45      -1.5420      1.00000
     46      -1.5420      1.00000
     47      -1.5292      1.00000
     48      -1.5292      1.00000
     49      -1.4582      1.00000
     50      -1.4559      1.00000
     51      -1.4559      1.00000
     52      -1.3785      1.00000
     53      -1.3785      1.00000
     54      -1.2722      1.00000
     55      -1.2722      1.00000
     56      -1.2469      1.00000
     57      -1.2469      1.00000
     58      -1.1315      1.00000
     59      -1.0947      1.00000
     60      -1.0947      1.00000
     61      -1.0313      1.00000
     62      -1.0313      1.00000
     63      -1.0246      1.00000
     64      -0.9607      1.00000
     65      -0.8663      1.00000
     66      -0.8663      1.00000
     67      -0.8088      1.00000
     68      -0.8088      1.00000
     69      -0.7975      1.00000
     70      -0.7975      1.00000
     71      -0.7926      1.00000
     72      -0.6960      1.00000
     73      -0.6908      1.00000
     74      -0.6665      1.00000
     75      -0.6665      1.00000
     76      -0.6065      1.00000
     77      -0.5925      1.00000
     78      -0.5212      1.00000
     79      -0.5038      1.00000
     80      -0.5038      1.00000
     81      -0.4785      1.00000
     82      -0.4785      1.00000
     83      -0.4515      1.00000
     84      -0.4514      1.00000
     85      -0.4112      1.00000
     86      -0.4093      1.00000
     87      -0.4058      1.00000
     88      -0.3937      1.00000
     89      -0.3937      1.00000
     90      -0.3835      1.00000
     91      -0.3703      1.00000
     92      -0.3703      1.00000
     93      -0.3505      1.00000
     94      -0.3505      1.00000
     95      -0.3501      1.00000
     96      -0.3466      1.00000
     97      -0.3281      1.00000
     98      -0.3126      1.00000
     99      -0.3050      1.00000
    100      -0.3050      1.00000
    101      -0.2615      1.00000
    102      -0.2615      1.00000
    103      -0.2431      1.00000
    104      -0.2431      1.00000
    105      -0.2261      1.00000
    106      -0.1755      1.00000
    107      -0.1755      1.00000
    108      -0.1740      1.00000
    109      -0.1740      1.00000
    110      -0.1688      1.00000
    111      -0.1567      1.00000
    112      -0.1559      1.00000
    113      -0.1558      1.00000
    114      -0.0782      0.99999
    115      -0.0782      0.99999
    116      -0.0728      0.99999
    117      -0.0151      0.99999
    118       0.0970      0.99996
    119       0.0970      0.99996
    120       0.1527      0.99993
    121       0.1733      0.99992
    122       0.1733      0.99992
    123       0.1910      0.99990
    124       0.2228      0.99986
    125       0.2228      0.99986
    126       0.2521      0.99981
    127       0.2521      0.99981
    128       0.3209      0.99963
    129       0.3585      0.99946
    130       0.3694      0.99940
    131       0.3694      0.99940
    132       0.3757      0.99936
    133       0.4069      0.99912
    134       0.4069      0.99912
    135       0.4418      0.99876
    136       0.4656      0.99842
    137       0.5154      0.99741
    138       0.5546      0.99617
    139       0.5546      0.99617
    140       0.5577      0.99605
    141       0.5577      0.99605
    142       0.6195      0.99269
    143       0.6372      0.99129
    144       0.6372      0.99129
    145       0.6637      0.98867
    146       0.6666      0.98834
    147       0.6714      0.98778
    148       0.6834      0.98624
    149       0.7210      0.98008
    150       0.7210      0.98008
    151       0.7560      0.97199
    152       0.7560      0.97198
    153       0.7728      0.96701
    154       0.8122      0.95186
    155       0.8448      0.93449
    156       0.8448      0.93449
    157       0.8456      0.93405
    158       0.8553      0.92779
    159       0.8553      0.92779
    160       0.9263      0.86329
    161       0.9263      0.86328
    162       0.9489      0.83441
    163       0.9489      0.83440
    164       0.9552      0.82549
    165       1.0188      0.71467
    166       1.0188      0.71467
    167       1.0277      0.69615
    168       1.0277      0.69614
    169       1.0287      0.69416
    170       1.0440      0.66061
    171       1.0932      0.54343
    172       1.0932      0.54342
    173       1.1057      0.51234
    174       1.1057      0.51233
    175       1.1124      0.49558
    176       1.1453      0.41414
    177       1.1453      0.41413
    178       1.1714      0.35254
    179       1.1813      0.33019
    180       1.1813      0.33018
    181       1.2090      0.27222
    182       1.2090      0.27222
    183       1.2396      0.21595
    184       1.2396      0.21595
    185       1.2590      0.18486
    186       1.2866      0.14675
    187       1.2913      0.14105
    188       1.2922      0.13991
    189       1.3150      0.11469
    190       1.3150      0.11468
    191       1.3388      0.09263
    192       1.3388      0.09263
    193       1.3667      0.07167
    194       1.4159      0.04508
    195       1.5694      0.01007
    196       1.5694      0.01007
    197       1.5745      0.00958
    198       1.5750      0.00953
    199       1.7904      0.00112
    200       1.7904      0.00112
    201       1.9570      0.00021
    202       2.0084      0.00013
    203       2.0084      0.00013
    204       2.3821      0.00000
    205       2.9194      0.00000
    206       2.9194      0.00000
    207       3.0991      0.00000
    208       3.2905      0.00000
    209       3.9849      0.00000
    210       3.9854      0.00000
    211       4.2594      0.00000
    212       4.2594      0.00000
    213       4.6592      0.00000
    214       4.9696      0.00000
    215       4.9696      0.00000
    216       5.0018      0.00000
    217       5.1617      0.00000
    218       5.1617      0.00000
    219       5.1687      0.00000
    220       5.3625      0.00000
    221       5.9658      0.00000
    222       5.9715      0.00000
    223       6.0796      0.00000
    224       6.0797      0.00000
    225       6.4781      0.00000
    226       6.8086      0.00000
    227       6.8087      0.00000
    228       6.8535      0.00000
    229       6.8938      0.00000
    230       7.2693      0.00000
    231       7.3870      0.00000
    232       7.5108      0.00000
    233       7.6192      0.00000
    234       7.6330      0.00000
    235       7.6766      0.00000
    236       7.7522      0.00000
    237       8.1145      0.00000
    238       8.1292      0.00000
    239       8.1293      0.00000
    240       8.1594      0.00000
    241       8.3787      0.00000
    242       8.6624      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9828      1.00000
      2      -6.4452      1.00000
      3      -5.5815      1.00000
      4      -5.5815      1.00000
      5      -5.1623      1.00000
      6      -4.3757      1.00000
      7      -4.3757      1.00000
      8      -3.5053      1.00000
      9      -3.4712      1.00000
     10      -3.4712      1.00000
     11      -3.4053      1.00000
     12      -3.4040      1.00000
     13      -3.4030      1.00000
     14      -2.8607      1.00000
     15      -2.8607      1.00000
     16      -2.7750      1.00000
     17      -2.7750      1.00000
     18      -2.7670      1.00000
     19      -2.7670      1.00000
     20      -2.6739      1.00000
     21      -2.6659      1.00000
     22      -2.6659      1.00000
     23      -2.5551      1.00000
     24      -2.4121      1.00000
     25      -2.3980      1.00000
     26      -2.2448      1.00000
     27      -2.2035      1.00000
     28      -2.2035      1.00000
     29      -2.1619      1.00000
     30      -2.1619      1.00000
     31      -2.1484      1.00000
     32      -2.1484      1.00000
     33      -2.0682      1.00000
     34      -2.0682      1.00000
     35      -2.0490      1.00000
     36      -1.9633      1.00000
     37      -1.9633      1.00000
     38      -1.9237      1.00000
     39      -1.9088      1.00000
     40      -1.7810      1.00000
     41      -1.6776      1.00000
     42      -1.6776      1.00000
     43      -1.5929      1.00000
     44      -1.5905      1.00000
     45      -1.5741      1.00000
     46      -1.5741      1.00000
     47      -1.4444      1.00000
     48      -1.4444      1.00000
     49      -1.4365      1.00000
     50      -1.3169      1.00000
     51      -1.3169      1.00000
     52      -1.2818      1.00000
     53      -1.2818      1.00000
     54      -1.2265      1.00000
     55      -1.2041      1.00000
     56      -1.1725      1.00000
     57      -1.1640      1.00000
     58      -1.1640      1.00000
     59      -1.0565      1.00000
     60      -1.0565      1.00000
     61      -1.0311      1.00000
     62      -1.0311      1.00000
     63      -1.0082      1.00000
     64      -1.0082      1.00000
     65      -0.9913      1.00000
     66      -0.8840      1.00000
     67      -0.8840      1.00000
     68      -0.8632      1.00000
     69      -0.8499      1.00000
     70      -0.8305      1.00000
     71      -0.7851      1.00000
     72      -0.6711      1.00000
     73      -0.6711      1.00000
     74      -0.6706      1.00000
     75      -0.6706      1.00000
     76      -0.6582      1.00000
     77      -0.6550      1.00000
     78      -0.6266      1.00000
     79      -0.6266      1.00000
     80      -0.5988      1.00000
     81      -0.5988      1.00000
     82      -0.5690      1.00000
     83      -0.5690      1.00000
     84      -0.5424      1.00000
     85      -0.5424      1.00000
     86      -0.4777      1.00000
     87      -0.4761      1.00000
     88      -0.4761      1.00000
     89      -0.4716      1.00000
     90      -0.4716      1.00000
     91      -0.4716      1.00000
     92      -0.4426      1.00000
     93      -0.4050      1.00000
     94      -0.3962      1.00000
     95      -0.3632      1.00000
     96      -0.3277      1.00000
     97      -0.3277      1.00000
     98      -0.3142      1.00000
     99      -0.2869      1.00000
    100      -0.2869      1.00000
    101      -0.2668      1.00000
    102      -0.2537      1.00000
    103      -0.2537      1.00000
    104      -0.2423      1.00000
    105      -0.2203      1.00000
    106      -0.2114      1.00000
    107      -0.1704      1.00000
    108      -0.1309      1.00000
    109      -0.1309      1.00000
    110      -0.1268      1.00000
    111      -0.1268      1.00000
    112      -0.1207      1.00000
    113      -0.1207      1.00000
    114       0.0110      0.99998
    115       0.0225      0.99998
    116       0.0225      0.99998
    117       0.1067      0.99996
    118       0.1101      0.99995
    119       0.1102      0.99995
    120       0.1661      0.99992
    121       0.1709      0.99992
    122       0.1709      0.99992
    123       0.1750      0.99991
    124       0.1953      0.99989
    125       0.2171      0.99987
    126       0.2309      0.99985
    127       0.2309      0.99985
    128       0.2335      0.99984
    129       0.2335      0.99984
    130       0.2435      0.99983
    131       0.2759      0.99976
    132       0.2759      0.99976
    133       0.3355      0.99957
    134       0.3615      0.99944
    135       0.4151      0.99905
    136       0.4151      0.99905
    137       0.5039      0.99769
    138       0.5040      0.99769
    139       0.5248      0.99715
    140       0.5248      0.99715
    141       0.5561      0.99611
    142       0.5615      0.99589
    143       0.6013      0.99390
    144       0.6058      0.99362
    145       0.6058      0.99362
    146       0.6288      0.99198
    147       0.6288      0.99198
    148       0.6785      0.98690
    149       0.6986      0.98401
    150       0.6987      0.98400
    151       0.7114      0.98188
    152       0.7114      0.98188
    153       0.7507      0.97338
    154       0.7507      0.97338
    155       0.7515      0.97316
    156       0.7649      0.96944
    157       0.7834      0.96345
    158       0.7835      0.96344
    159       0.8208      0.94774
    160       0.8208      0.94774
    161       0.8561      0.92728
    162       0.8942      0.89702
    163       0.9525      0.82932
    164       0.9526      0.82929
    165       1.0648      0.61265
    166       1.0648      0.61263
    167       1.0740      0.59057
    168       1.0740      0.59056
    169       1.0782      0.58025
    170       1.1202      0.47606
    171       1.1652      0.36682
    172       1.1652      0.36681
    173       1.1825      0.32773
    174       1.1978      0.29497
    175       1.1978      0.29487
    176       1.1978      0.29486
    177       1.2015      0.28721
    178       1.2015      0.28721
    179       1.2125      0.26527
    180       1.2140      0.26234
    181       1.2311      0.23060
    182       1.2311      0.23059
    183       1.2945      0.13722
    184       1.3101      0.11972
    185       1.3101      0.11972
    186       1.3196      0.11011
    187       1.3196      0.11011
    188       1.3520      0.08214
    189       1.4047      0.05019
    190       1.4157      0.04518
    191       1.4157      0.04518
    192       1.4942      0.02113
    193       1.4945      0.02107
    194       1.7155      0.00235
    195       1.7155      0.00235
    196       1.8888      0.00042
    197       1.8888      0.00042
    198       2.1419      0.00003
    199       2.4145      0.00000
    200       2.4145      0.00000
    201       2.7327      0.00000
    202       2.9576      0.00000
    203       2.9584      0.00000
    204       2.9629      0.00000
    205       2.9630      0.00000
    206       3.0969      0.00000
    207       3.0969      0.00000
    208       3.2210      0.00000
    209       3.2497      0.00000
    210       3.7619      0.00000
    211       3.9464      0.00000
    212       3.9465      0.00000
    213       4.3932      0.00000
    214       4.4797      0.00000
    215       4.4897      0.00000
    216       4.5047      0.00000
    217       4.9207      0.00000
    218       4.9879      0.00000
    219       4.9879      0.00000
    220       5.0953      0.00000
    221       5.0954      0.00000
    222       5.1415      0.00000
    223       5.3259      0.00000
    224       5.7382      0.00000
    225       6.0305      0.00000
    226       6.1063      0.00000
    227       6.4814      0.00000
    228       6.5094      0.00000
    229       6.6123      0.00000
    230       7.2473      0.00000
    231       7.3162      0.00000
    232       7.4222      0.00000
    233       7.4968      0.00000
    234       7.4969      0.00000
    235       7.6102      0.00000
    236       8.0443      0.00000
    237       8.0469      0.00000
    238       8.1388      0.00000
    239       8.2302      0.00000
    240       8.2479      0.00000
    241       8.3736      0.00000
    242       8.6714      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9828      1.00000
      2      -6.4452      1.00000
      3      -5.5815      1.00000
      4      -5.5815      1.00000
      5      -5.1623      1.00000
      6      -4.3757      1.00000
      7      -4.3757      1.00000
      8      -3.5053      1.00000
      9      -3.4712      1.00000
     10      -3.4712      1.00000
     11      -3.4053      1.00000
     12      -3.4040      1.00000
     13      -3.4030      1.00000
     14      -2.8607      1.00000
     15      -2.8607      1.00000
     16      -2.7750      1.00000
     17      -2.7750      1.00000
     18      -2.7670      1.00000
     19      -2.7670      1.00000
     20      -2.6739      1.00000
     21      -2.6659      1.00000
     22      -2.6659      1.00000
     23      -2.5551      1.00000
     24      -2.4121      1.00000
     25      -2.3980      1.00000
     26      -2.2448      1.00000
     27      -2.2035      1.00000
     28      -2.2035      1.00000
     29      -2.1619      1.00000
     30      -2.1619      1.00000
     31      -2.1484      1.00000
     32      -2.1484      1.00000
     33      -2.0682      1.00000
     34      -2.0682      1.00000
     35      -2.0490      1.00000
     36      -1.9633      1.00000
     37      -1.9633      1.00000
     38      -1.9237      1.00000
     39      -1.9088      1.00000
     40      -1.7810      1.00000
     41      -1.6776      1.00000
     42      -1.6776      1.00000
     43      -1.5929      1.00000
     44      -1.5905      1.00000
     45      -1.5741      1.00000
     46      -1.5741      1.00000
     47      -1.4444      1.00000
     48      -1.4444      1.00000
     49      -1.4365      1.00000
     50      -1.3169      1.00000
     51      -1.3169      1.00000
     52      -1.2818      1.00000
     53      -1.2818      1.00000
     54      -1.2265      1.00000
     55      -1.2041      1.00000
     56      -1.1725      1.00000
     57      -1.1640      1.00000
     58      -1.1640      1.00000
     59      -1.0565      1.00000
     60      -1.0565      1.00000
     61      -1.0311      1.00000
     62      -1.0311      1.00000
     63      -1.0082      1.00000
     64      -1.0082      1.00000
     65      -0.9913      1.00000
     66      -0.8840      1.00000
     67      -0.8840      1.00000
     68      -0.8632      1.00000
     69      -0.8499      1.00000
     70      -0.8305      1.00000
     71      -0.7851      1.00000
     72      -0.6711      1.00000
     73      -0.6711      1.00000
     74      -0.6706      1.00000
     75      -0.6706      1.00000
     76      -0.6582      1.00000
     77      -0.6550      1.00000
     78      -0.6266      1.00000
     79      -0.6266      1.00000
     80      -0.5988      1.00000
     81      -0.5988      1.00000
     82      -0.5690      1.00000
     83      -0.5690      1.00000
     84      -0.5424      1.00000
     85      -0.5424      1.00000
     86      -0.4777      1.00000
     87      -0.4761      1.00000
     88      -0.4761      1.00000
     89      -0.4716      1.00000
     90      -0.4716      1.00000
     91      -0.4716      1.00000
     92      -0.4426      1.00000
     93      -0.4050      1.00000
     94      -0.3962      1.00000
     95      -0.3632      1.00000
     96      -0.3277      1.00000
     97      -0.3277      1.00000
     98      -0.3142      1.00000
     99      -0.2869      1.00000
    100      -0.2869      1.00000
    101      -0.2668      1.00000
    102      -0.2537      1.00000
    103      -0.2537      1.00000
    104      -0.2423      1.00000
    105      -0.2203      1.00000
    106      -0.2114      1.00000
    107      -0.1704      1.00000
    108      -0.1309      1.00000
    109      -0.1309      1.00000
    110      -0.1268      1.00000
    111      -0.1268      1.00000
    112      -0.1207      1.00000
    113      -0.1207      1.00000
    114       0.0110      0.99998
    115       0.0225      0.99998
    116       0.0225      0.99998
    117       0.1067      0.99996
    118       0.1101      0.99995
    119       0.1102      0.99995
    120       0.1661      0.99992
    121       0.1709      0.99992
    122       0.1709      0.99992
    123       0.1750      0.99991
    124       0.1953      0.99989
    125       0.2171      0.99987
    126       0.2309      0.99985
    127       0.2309      0.99985
    128       0.2335      0.99984
    129       0.2335      0.99984
    130       0.2435      0.99983
    131       0.2759      0.99976
    132       0.2759      0.99976
    133       0.3355      0.99957
    134       0.3615      0.99944
    135       0.4151      0.99905
    136       0.4151      0.99905
    137       0.5039      0.99769
    138       0.5040      0.99769
    139       0.5248      0.99715
    140       0.5248      0.99715
    141       0.5561      0.99611
    142       0.5615      0.99589
    143       0.6013      0.99390
    144       0.6058      0.99362
    145       0.6058      0.99362
    146       0.6288      0.99198
    147       0.6288      0.99198
    148       0.6785      0.98690
    149       0.6986      0.98401
    150       0.6987      0.98400
    151       0.7114      0.98188
    152       0.7114      0.98188
    153       0.7507      0.97338
    154       0.7507      0.97338
    155       0.7515      0.97316
    156       0.7649      0.96944
    157       0.7834      0.96345
    158       0.7835      0.96344
    159       0.8208      0.94774
    160       0.8208      0.94774
    161       0.8561      0.92728
    162       0.8942      0.89702
    163       0.9525      0.82932
    164       0.9526      0.82929
    165       1.0648      0.61265
    166       1.0648      0.61263
    167       1.0740      0.59057
    168       1.0740      0.59056
    169       1.0782      0.58025
    170       1.1202      0.47606
    171       1.1652      0.36683
    172       1.1652      0.36681
    173       1.1825      0.32773
    174       1.1978      0.29497
    175       1.1978      0.29487
    176       1.1978      0.29486
    177       1.2015      0.28721
    178       1.2015      0.28720
    179       1.2125      0.26526
    180       1.2140      0.26234
    181       1.2311      0.23060
    182       1.2311      0.23058
    183       1.2945      0.13722
    184       1.3101      0.11972
    185       1.3101      0.11972
    186       1.3196      0.11011
    187       1.3196      0.11010
    188       1.3520      0.08214
    189       1.4047      0.05019
    190       1.4157      0.04519
    191       1.4157      0.04518
    192       1.4942      0.02113
    193       1.4945      0.02107
    194       1.7155      0.00235
    195       1.7155      0.00235
    196       1.8888      0.00042
    197       1.8888      0.00042
    198       2.1419      0.00003
    199       2.4145      0.00000
    200       2.4145      0.00000
    201       2.7327      0.00000
    202       2.9576      0.00000
    203       2.9584      0.00000
    204       2.9629      0.00000
    205       2.9630      0.00000
    206       3.0969      0.00000
    207       3.0969      0.00000
    208       3.2210      0.00000
    209       3.2497      0.00000
    210       3.7619      0.00000
    211       3.9464      0.00000
    212       3.9465      0.00000
    213       4.3932      0.00000
    214       4.4797      0.00000
    215       4.4897      0.00000
    216       4.5047      0.00000
    217       4.9207      0.00000
    218       4.9879      0.00000
    219       4.9879      0.00000
    220       5.0953      0.00000
    221       5.0954      0.00000
    222       5.1415      0.00000
    223       5.3259      0.00000
    224       5.7382      0.00000
    225       6.0306      0.00000
    226       6.1063      0.00000
    227       6.4815      0.00000
    228       6.5093      0.00000
    229       6.6123      0.00000
    230       7.2473      0.00000
    231       7.3162      0.00000
    232       7.4221      0.00000
    233       7.4968      0.00000
    234       7.4969      0.00000
    235       7.6102      0.00000
    236       8.0443      0.00000
    237       8.0469      0.00000
    238       8.1386      0.00000
    239       8.2303      0.00000
    240       8.2480      0.00000
    241       8.3513      0.00000
    242       8.6300      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.9831      1.00000
      2      -6.8999      1.00000
      3      -5.5919      1.00000
      4      -5.1846      1.00000
      5      -4.4386      1.00000
      6      -4.4386      1.00000
      7      -4.0441      1.00000
      8      -3.8951      1.00000
      9      -3.4535      1.00000
     10      -3.4535      1.00000
     11      -3.4061      1.00000
     12      -3.4040      1.00000
     13      -3.4026      1.00000
     14      -3.3388      1.00000
     15      -3.3388      1.00000
     16      -3.0917      1.00000
     17      -3.0004      1.00000
     18      -2.8314      1.00000
     19      -2.8314      1.00000
     20      -2.8108      1.00000
     21      -2.6741      1.00000
     22      -2.3885      1.00000
     23      -2.3885      1.00000
     24      -2.3618      1.00000
     25      -2.3070      1.00000
     26      -2.3070      1.00000
     27      -2.0970      1.00000
     28      -2.0970      1.00000
     29      -2.0837      1.00000
     30      -2.0474      1.00000
     31      -2.0474      1.00000
     32      -2.0299      1.00000
     33      -1.9513      1.00000
     34      -1.9390      1.00000
     35      -1.9390      1.00000
     36      -1.8300      1.00000
     37      -1.8300      1.00000
     38      -1.8179      1.00000
     39      -1.8179      1.00000
     40      -1.7488      1.00000
     41      -1.7488      1.00000
     42      -1.6881      1.00000
     43      -1.6881      1.00000
     44      -1.5708      1.00000
     45      -1.5420      1.00000
     46      -1.5420      1.00000
     47      -1.5292      1.00000
     48      -1.5292      1.00000
     49      -1.4582      1.00000
     50      -1.4559      1.00000
     51      -1.4559      1.00000
     52      -1.3785      1.00000
     53      -1.3785      1.00000
     54      -1.2722      1.00000
     55      -1.2722      1.00000
     56      -1.2469      1.00000
     57      -1.2469      1.00000
     58      -1.1315      1.00000
     59      -1.0947      1.00000
     60      -1.0947      1.00000
     61      -1.0313      1.00000
     62      -1.0313      1.00000
     63      -1.0246      1.00000
     64      -0.9607      1.00000
     65      -0.8663      1.00000
     66      -0.8663      1.00000
     67      -0.8088      1.00000
     68      -0.8088      1.00000
     69      -0.7975      1.00000
     70      -0.7975      1.00000
     71      -0.7926      1.00000
     72      -0.6960      1.00000
     73      -0.6908      1.00000
     74      -0.6665      1.00000
     75      -0.6665      1.00000
     76      -0.6065      1.00000
     77      -0.5925      1.00000
     78      -0.5212      1.00000
     79      -0.5038      1.00000
     80      -0.5038      1.00000
     81      -0.4785      1.00000
     82      -0.4785      1.00000
     83      -0.4515      1.00000
     84      -0.4514      1.00000
     85      -0.4112      1.00000
     86      -0.4093      1.00000
     87      -0.4058      1.00000
     88      -0.3937      1.00000
     89      -0.3937      1.00000
     90      -0.3835      1.00000
     91      -0.3703      1.00000
     92      -0.3703      1.00000
     93      -0.3505      1.00000
     94      -0.3505      1.00000
     95      -0.3501      1.00000
     96      -0.3466      1.00000
     97      -0.3281      1.00000
     98      -0.3126      1.00000
     99      -0.3050      1.00000
    100      -0.3050      1.00000
    101      -0.2615      1.00000
    102      -0.2615      1.00000
    103      -0.2431      1.00000
    104      -0.2431      1.00000
    105      -0.2261      1.00000
    106      -0.1755      1.00000
    107      -0.1755      1.00000
    108      -0.1740      1.00000
    109      -0.1740      1.00000
    110      -0.1688      1.00000
    111      -0.1567      1.00000
    112      -0.1559      1.00000
    113      -0.1558      1.00000
    114      -0.0782      0.99999
    115      -0.0782      0.99999
    116      -0.0728      0.99999
    117      -0.0151      0.99999
    118       0.0970      0.99996
    119       0.0970      0.99996
    120       0.1527      0.99993
    121       0.1733      0.99992
    122       0.1733      0.99992
    123       0.1910      0.99990
    124       0.2228      0.99986
    125       0.2228      0.99986
    126       0.2521      0.99981
    127       0.2521      0.99981
    128       0.3209      0.99963
    129       0.3585      0.99946
    130       0.3694      0.99940
    131       0.3694      0.99940
    132       0.3757      0.99936
    133       0.4069      0.99912
    134       0.4069      0.99912
    135       0.4418      0.99876
    136       0.4656      0.99842
    137       0.5154      0.99741
    138       0.5546      0.99617
    139       0.5546      0.99617
    140       0.5577      0.99605
    141       0.5577      0.99605
    142       0.6195      0.99269
    143       0.6372      0.99129
    144       0.6372      0.99129
    145       0.6637      0.98867
    146       0.6666      0.98834
    147       0.6714      0.98778
    148       0.6834      0.98624
    149       0.7210      0.98008
    150       0.7210      0.98008
    151       0.7560      0.97199
    152       0.7560      0.97198
    153       0.7728      0.96701
    154       0.8122      0.95186
    155       0.8448      0.93449
    156       0.8448      0.93449
    157       0.8456      0.93405
    158       0.8553      0.92779
    159       0.8553      0.92779
    160       0.9263      0.86329
    161       0.9263      0.86328
    162       0.9489      0.83440
    163       0.9489      0.83440
    164       0.9552      0.82549
    165       1.0188      0.71467
    166       1.0188      0.71467
    167       1.0277      0.69614
    168       1.0277      0.69613
    169       1.0287      0.69415
    170       1.0440      0.66061
    171       1.0932      0.54342
    172       1.0932      0.54341
    173       1.1057      0.51234
    174       1.1057      0.51233
    175       1.1124      0.49558
    176       1.1453      0.41414
    177       1.1453      0.41413
    178       1.1714      0.35255
    179       1.1813      0.33019
    180       1.1813      0.33019
    181       1.2090      0.27222
    182       1.2090      0.27222
    183       1.2396      0.21595
    184       1.2396      0.21595
    185       1.2590      0.18486
    186       1.2866      0.14675
    187       1.2913      0.14105
    188       1.2922      0.13991
    189       1.3150      0.11469
    190       1.3150      0.11469
    191       1.3388      0.09263
    192       1.3388      0.09263
    193       1.3667      0.07167
    194       1.4159      0.04508
    195       1.5694      0.01007
    196       1.5694      0.01007
    197       1.5745      0.00958
    198       1.5750      0.00953
    199       1.7904      0.00112
    200       1.7904      0.00112
    201       1.9570      0.00021
    202       2.0084      0.00013
    203       2.0084      0.00013
    204       2.3821      0.00000
    205       2.9194      0.00000
    206       2.9194      0.00000
    207       3.0991      0.00000
    208       3.2905      0.00000
    209       3.9849      0.00000
    210       3.9854      0.00000
    211       4.2594      0.00000
    212       4.2594      0.00000
    213       4.6592      0.00000
    214       4.9696      0.00000
    215       4.9696      0.00000
    216       5.0018      0.00000
    217       5.1617      0.00000
    218       5.1617      0.00000
    219       5.1687      0.00000
    220       5.3625      0.00000
    221       5.9658      0.00000
    222       5.9715      0.00000
    223       6.0796      0.00000
    224       6.0797      0.00000
    225       6.4782      0.00000
    226       6.8086      0.00000
    227       6.8087      0.00000
    228       6.8536      0.00000
    229       6.8936      0.00000
    230       7.2693      0.00000
    231       7.3870      0.00000
    232       7.5107      0.00000
    233       7.6192      0.00000
    234       7.6330      0.00000
    235       7.6766      0.00000
    236       7.7523      0.00000
    237       8.1145      0.00000
    238       8.1292      0.00000
    239       8.1293      0.00000
    240       8.1594      0.00000
    241       8.3787      0.00000
    242       8.5477      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9829      1.00000
      2      -6.2240      1.00000
      3      -6.2240      1.00000
      4      -4.9576      1.00000
      5      -4.9575      1.00000
      6      -4.5963      1.00000
      7      -4.5963      1.00000
      8      -3.5443      1.00000
      9      -3.5443      1.00000
     10      -3.4052      1.00000
     11      -3.4040      1.00000
     12      -3.4017      1.00000
     13      -3.3299      1.00000
     14      -3.3299      1.00000
     15      -2.8220      1.00000
     16      -2.7502      1.00000
     17      -2.6369      1.00000
     18      -2.6369      1.00000
     19      -2.6369      1.00000
     20      -2.6369      1.00000
     21      -2.5327      1.00000
     22      -2.5327      1.00000
     23      -2.4389      1.00000
     24      -2.4389      1.00000
     25      -2.4389      1.00000
     26      -2.4389      1.00000
     27      -2.3443      1.00000
     28      -2.3443      1.00000
     29      -2.2189      1.00000
     30      -2.2080      1.00000
     31      -2.0873      1.00000
     32      -2.0764      1.00000
     33      -2.0764      1.00000
     34      -2.0764      1.00000
     35      -2.0764      1.00000
     36      -1.8461      1.00000
     37      -1.8461      1.00000
     38      -1.8461      1.00000
     39      -1.8461      1.00000
     40      -1.6889      1.00000
     41      -1.6889      1.00000
     42      -1.6394      1.00000
     43      -1.6394      1.00000
     44      -1.6394      1.00000
     45      -1.6394      1.00000
     46      -1.6389      1.00000
     47      -1.3931      1.00000
     48      -1.3931      1.00000
     49      -1.3931      1.00000
     50      -1.3931      1.00000
     51      -1.3839      1.00000
     52      -1.3839      1.00000
     53      -1.2052      1.00000
     54      -1.2052      1.00000
     55      -1.1953      1.00000
     56      -1.1953      1.00000
     57      -1.1673      1.00000
     58      -1.1673      1.00000
     59      -1.1673      1.00000
     60      -1.1673      1.00000
     61      -1.1112      1.00000
     62      -1.1112      1.00000
     63      -0.9591      1.00000
     64      -0.8919      1.00000
     65      -0.8919      1.00000
     66      -0.8546      1.00000
     67      -0.8546      1.00000
     68      -0.8453      1.00000
     69      -0.8453      1.00000
     70      -0.7997      1.00000
     71      -0.7997      1.00000
     72      -0.7577      1.00000
     73      -0.7577      1.00000
     74      -0.7577      1.00000
     75      -0.7577      1.00000
     76      -0.7237      1.00000
     77      -0.7237      1.00000
     78      -0.6534      1.00000
     79      -0.6534      1.00000
     80      -0.6534      1.00000
     81      -0.6534      1.00000
     82      -0.6450      1.00000
     83      -0.4967      1.00000
     84      -0.4967      1.00000
     85      -0.4928      1.00000
     86      -0.4928      1.00000
     87      -0.4887      1.00000
     88      -0.4887      1.00000
     89      -0.4115      1.00000
     90      -0.4115      1.00000
     91      -0.3926      1.00000
     92      -0.3925      1.00000
     93      -0.3925      1.00000
     94      -0.3925      1.00000
     95      -0.3804      1.00000
     96      -0.2706      1.00000
     97      -0.2427      1.00000
     98      -0.2427      1.00000
     99      -0.2427      1.00000
    100      -0.2427      1.00000
    101      -0.1761      1.00000
    102      -0.1761      1.00000
    103      -0.1757      1.00000
    104      -0.1757      1.00000
    105      -0.1491      1.00000
    106      -0.1491      1.00000
    107      -0.1051      0.99999
    108      -0.1051      0.99999
    109      -0.0715      0.99999
    110      -0.0715      0.99999
    111      -0.0634      0.99999
    112      -0.0634      0.99999
    113      -0.0634      0.99999
    114      -0.0634      0.99999
    115       0.0484      0.99998
    116       0.0484      0.99998
    117       0.0484      0.99998
    118       0.0484      0.99998
    119       0.0580      0.99997
    120       0.0580      0.99997
    121       0.0935      0.99996
    122       0.0937      0.99996
    123       0.1132      0.99995
    124       0.1743      0.99991
    125       0.1743      0.99991
    126       0.1751      0.99991
    127       0.1987      0.99989
    128       0.1988      0.99989
    129       0.2180      0.99987
    130       0.2180      0.99987
    131       0.2641      0.99979
    132       0.2641      0.99979
    133       0.2641      0.99979
    134       0.2641      0.99979
    135       0.2879      0.99973
    136       0.2879      0.99973
    137       0.4358      0.99883
    138       0.4358      0.99883
    139       0.5004      0.99777
    140       0.5004      0.99777
    141       0.5216      0.99724
    142       0.5218      0.99724
    143       0.6510      0.99001
    144       0.6510      0.99001
    145       0.6510      0.99001
    146       0.6510      0.99001
    147       0.6855      0.98595
    148       0.6855      0.98595
    149       0.7280      0.97867
    150       0.7280      0.97867
    151       0.7893      0.96133
    152       0.7893      0.96133
    153       0.7893      0.96133
    154       0.7893      0.96133
    155       0.8322      0.94180
    156       0.8689      0.91816
    157       0.8689      0.91816
    158       0.8689      0.91816
    159       0.8689      0.91815
    160       0.8704      0.91698
    161       0.9081      0.88342
    162       0.9081      0.88342
    163       0.9388      0.84795
    164       0.9388      0.84794
    165       1.0376      0.67486
    166       1.0376      0.67485
    167       1.0579      0.62879
    168       1.0579      0.62878
    169       1.1151      0.48890
    170       1.1151      0.48889
    171       1.1286      0.45522
    172       1.1311      0.44893
    173       1.1311      0.44891
    174       1.1311      0.44890
    175       1.1311      0.44889
    176       1.1482      0.40723
    177       1.1484      0.40660
    178       1.1603      0.37823
    179       1.2001      0.29012
    180       1.2001      0.29012
    181       1.2713      0.16705
    182       1.2713      0.16705
    183       1.2773      0.15879
    184       1.2787      0.15700
    185       1.2787      0.15699
    186       1.2787      0.15698
    187       1.2787      0.15697
    188       1.3677      0.07102
    189       1.4055      0.04979
    190       1.4055      0.04979
    191       1.4055      0.04978
    192       1.4055      0.04978
    193       1.4875      0.02256
    194       1.5086      0.01834
    195       2.0024      0.00013
    196       2.0025      0.00013
    197       2.0585      0.00008
    198       2.3593      0.00000
    199       2.3596      0.00000
    200       2.6694      0.00000
    201       2.6694      0.00000
    202       2.6694      0.00000
    203       2.6694      0.00000
    204       3.1513      0.00000
    205       3.1513      0.00000
    206       3.1513      0.00000
    207       3.1513      0.00000
    208       3.2680      0.00000
    209       3.5880      0.00000
    210       3.5962      0.00000
    211       3.8641      0.00000
    212       3.8648      0.00000
    213       3.8976      0.00000
    214       3.8999      0.00000
    215       4.3666      0.00000
    216       4.3666      0.00000
    217       4.3666      0.00000
    218       4.3666      0.00000
    219       5.2989      0.00000
    220       5.4648      0.00000
    221       5.7506      0.00000
    222       5.7576      0.00000
    223       5.8999      0.00000
    224       5.9608      0.00000
    225       6.2146      0.00000
    226       6.2147      0.00000
    227       6.2147      0.00000
    228       6.2148      0.00000
    229       7.0128      0.00000
    230       7.1603      0.00000
    231       7.3174      0.00000
    232       7.3446      0.00000
    233       7.5787      0.00000
    234       7.6354      0.00000
    235       7.7523      0.00000
    236       7.8314      0.00000
    237       8.0274      0.00000
    238       8.0280      0.00000
    239       8.0284      0.00000
    240       8.0285      0.00000
    241       8.4261      0.00000
    242       8.5149      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9828      1.00000
      2      -6.4452      1.00000
      3      -5.5815      1.00000
      4      -5.5815      1.00000
      5      -5.1623      1.00000
      6      -4.3757      1.00000
      7      -4.3757      1.00000
      8      -3.5053      1.00000
      9      -3.4712      1.00000
     10      -3.4712      1.00000
     11      -3.4053      1.00000
     12      -3.4040      1.00000
     13      -3.4030      1.00000
     14      -2.8607      1.00000
     15      -2.8607      1.00000
     16      -2.7750      1.00000
     17      -2.7750      1.00000
     18      -2.7670      1.00000
     19      -2.7670      1.00000
     20      -2.6739      1.00000
     21      -2.6659      1.00000
     22      -2.6659      1.00000
     23      -2.5551      1.00000
     24      -2.4121      1.00000
     25      -2.3980      1.00000
     26      -2.2448      1.00000
     27      -2.2035      1.00000
     28      -2.2035      1.00000
     29      -2.1619      1.00000
     30      -2.1619      1.00000
     31      -2.1484      1.00000
     32      -2.1484      1.00000
     33      -2.0682      1.00000
     34      -2.0682      1.00000
     35      -2.0490      1.00000
     36      -1.9633      1.00000
     37      -1.9633      1.00000
     38      -1.9237      1.00000
     39      -1.9088      1.00000
     40      -1.7810      1.00000
     41      -1.6776      1.00000
     42      -1.6776      1.00000
     43      -1.5929      1.00000
     44      -1.5905      1.00000
     45      -1.5741      1.00000
     46      -1.5741      1.00000
     47      -1.4444      1.00000
     48      -1.4444      1.00000
     49      -1.4365      1.00000
     50      -1.3169      1.00000
     51      -1.3169      1.00000
     52      -1.2818      1.00000
     53      -1.2818      1.00000
     54      -1.2265      1.00000
     55      -1.2041      1.00000
     56      -1.1725      1.00000
     57      -1.1640      1.00000
     58      -1.1640      1.00000
     59      -1.0565      1.00000
     60      -1.0565      1.00000
     61      -1.0311      1.00000
     62      -1.0311      1.00000
     63      -1.0082      1.00000
     64      -1.0082      1.00000
     65      -0.9913      1.00000
     66      -0.8840      1.00000
     67      -0.8840      1.00000
     68      -0.8632      1.00000
     69      -0.8499      1.00000
     70      -0.8305      1.00000
     71      -0.7851      1.00000
     72      -0.6711      1.00000
     73      -0.6711      1.00000
     74      -0.6706      1.00000
     75      -0.6706      1.00000
     76      -0.6582      1.00000
     77      -0.6550      1.00000
     78      -0.6266      1.00000
     79      -0.6266      1.00000
     80      -0.5988      1.00000
     81      -0.5988      1.00000
     82      -0.5690      1.00000
     83      -0.5690      1.00000
     84      -0.5424      1.00000
     85      -0.5424      1.00000
     86      -0.4777      1.00000
     87      -0.4761      1.00000
     88      -0.4761      1.00000
     89      -0.4716      1.00000
     90      -0.4716      1.00000
     91      -0.4716      1.00000
     92      -0.4426      1.00000
     93      -0.4050      1.00000
     94      -0.3962      1.00000
     95      -0.3632      1.00000
     96      -0.3277      1.00000
     97      -0.3277      1.00000
     98      -0.3142      1.00000
     99      -0.2869      1.00000
    100      -0.2869      1.00000
    101      -0.2668      1.00000
    102      -0.2537      1.00000
    103      -0.2537      1.00000
    104      -0.2423      1.00000
    105      -0.2203      1.00000
    106      -0.2114      1.00000
    107      -0.1704      1.00000
    108      -0.1309      1.00000
    109      -0.1309      1.00000
    110      -0.1268      1.00000
    111      -0.1268      1.00000
    112      -0.1207      1.00000
    113      -0.1207      1.00000
    114       0.0110      0.99998
    115       0.0225      0.99998
    116       0.0225      0.99998
    117       0.1067      0.99996
    118       0.1101      0.99995
    119       0.1102      0.99995
    120       0.1661      0.99992
    121       0.1709      0.99992
    122       0.1709      0.99992
    123       0.1750      0.99991
    124       0.1953      0.99989
    125       0.2171      0.99987
    126       0.2309      0.99985
    127       0.2309      0.99985
    128       0.2335      0.99984
    129       0.2335      0.99984
    130       0.2435      0.99983
    131       0.2759      0.99976
    132       0.2759      0.99976
    133       0.3355      0.99957
    134       0.3615      0.99944
    135       0.4151      0.99905
    136       0.4151      0.99905
    137       0.5039      0.99769
    138       0.5040      0.99769
    139       0.5248      0.99715
    140       0.5248      0.99715
    141       0.5561      0.99611
    142       0.5615      0.99589
    143       0.6013      0.99390
    144       0.6058      0.99362
    145       0.6058      0.99362
    146       0.6288      0.99198
    147       0.6288      0.99198
    148       0.6785      0.98690
    149       0.6986      0.98401
    150       0.6987      0.98400
    151       0.7114      0.98188
    152       0.7114      0.98188
    153       0.7507      0.97338
    154       0.7507      0.97338
    155       0.7515      0.97316
    156       0.7649      0.96944
    157       0.7834      0.96345
    158       0.7835      0.96344
    159       0.8208      0.94774
    160       0.8208      0.94774
    161       0.8561      0.92728
    162       0.8942      0.89702
    163       0.9525      0.82932
    164       0.9526      0.82929
    165       1.0648      0.61265
    166       1.0648      0.61263
    167       1.0740      0.59057
    168       1.0740      0.59056
    169       1.0782      0.58025
    170       1.1202      0.47606
    171       1.1652      0.36683
    172       1.1652      0.36681
    173       1.1825      0.32773
    174       1.1978      0.29496
    175       1.1978      0.29487
    176       1.1978      0.29486
    177       1.2015      0.28721
    178       1.2015      0.28720
    179       1.2125      0.26526
    180       1.2140      0.26234
    181       1.2311      0.23060
    182       1.2311      0.23058
    183       1.2945      0.13722
    184       1.3101      0.11972
    185       1.3101      0.11972
    186       1.3196      0.11011
    187       1.3196      0.11010
    188       1.3520      0.08214
    189       1.4047      0.05019
    190       1.4157      0.04519
    191       1.4157      0.04518
    192       1.4942      0.02113
    193       1.4945      0.02107
    194       1.7155      0.00235
    195       1.7155      0.00235
    196       1.8888      0.00042
    197       1.8888      0.00042
    198       2.1419      0.00003
    199       2.4145      0.00000
    200       2.4145      0.00000
    201       2.7327      0.00000
    202       2.9576      0.00000
    203       2.9584      0.00000
    204       2.9629      0.00000
    205       2.9630      0.00000
    206       3.0969      0.00000
    207       3.0969      0.00000
    208       3.2210      0.00000
    209       3.2497      0.00000
    210       3.7619      0.00000
    211       3.9464      0.00000
    212       3.9465      0.00000
    213       4.3932      0.00000
    214       4.4797      0.00000
    215       4.4897      0.00000
    216       4.5047      0.00000
    217       4.9207      0.00000
    218       4.9879      0.00000
    219       4.9879      0.00000
    220       5.0953      0.00000
    221       5.0954      0.00000
    222       5.1415      0.00000
    223       5.3259      0.00000
    224       5.7382      0.00000
    225       6.0306      0.00000
    226       6.1063      0.00000
    227       6.4815      0.00000
    228       6.5093      0.00000
    229       6.6123      0.00000
    230       7.2473      0.00000
    231       7.3162      0.00000
    232       7.4221      0.00000
    233       7.4968      0.00000
    234       7.4969      0.00000
    235       7.6102      0.00000
    236       8.0443      0.00000
    237       8.0469      0.00000
    238       8.1386      0.00000
    239       8.2304      0.00000
    240       8.2480      0.00000
    241       8.3334      0.00000
    242       8.4261      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.9829      1.00000
      2      -6.2240      1.00000
      3      -6.2240      1.00000
      4      -4.9576      1.00000
      5      -4.9575      1.00000
      6      -4.5963      1.00000
      7      -4.5963      1.00000
      8      -3.5443      1.00000
      9      -3.5443      1.00000
     10      -3.4051      1.00000
     11      -3.4040      1.00000
     12      -3.4018      1.00000
     13      -3.3299      1.00000
     14      -3.3299      1.00000
     15      -2.8220      1.00000
     16      -2.7502      1.00000
     17      -2.6369      1.00000
     18      -2.6369      1.00000
     19      -2.6369      1.00000
     20      -2.6369      1.00000
     21      -2.5327      1.00000
     22      -2.5327      1.00000
     23      -2.4389      1.00000
     24      -2.4389      1.00000
     25      -2.4389      1.00000
     26      -2.4389      1.00000
     27      -2.3443      1.00000
     28      -2.3443      1.00000
     29      -2.2189      1.00000
     30      -2.2080      1.00000
     31      -2.0873      1.00000
     32      -2.0764      1.00000
     33      -2.0764      1.00000
     34      -2.0764      1.00000
     35      -2.0764      1.00000
     36      -1.8461      1.00000
     37      -1.8461      1.00000
     38      -1.8461      1.00000
     39      -1.8461      1.00000
     40      -1.6889      1.00000
     41      -1.6889      1.00000
     42      -1.6394      1.00000
     43      -1.6394      1.00000
     44      -1.6394      1.00000
     45      -1.6394      1.00000
     46      -1.6389      1.00000
     47      -1.3931      1.00000
     48      -1.3931      1.00000
     49      -1.3931      1.00000
     50      -1.3931      1.00000
     51      -1.3839      1.00000
     52      -1.3839      1.00000
     53      -1.2052      1.00000
     54      -1.2052      1.00000
     55      -1.1953      1.00000
     56      -1.1953      1.00000
     57      -1.1673      1.00000
     58      -1.1673      1.00000
     59      -1.1673      1.00000
     60      -1.1673      1.00000
     61      -1.1112      1.00000
     62      -1.1112      1.00000
     63      -0.9591      1.00000
     64      -0.8919      1.00000
     65      -0.8919      1.00000
     66      -0.8546      1.00000
     67      -0.8546      1.00000
     68      -0.8453      1.00000
     69      -0.8453      1.00000
     70      -0.7997      1.00000
     71      -0.7997      1.00000
     72      -0.7577      1.00000
     73      -0.7577      1.00000
     74      -0.7577      1.00000
     75      -0.7577      1.00000
     76      -0.7237      1.00000
     77      -0.7237      1.00000
     78      -0.6534      1.00000
     79      -0.6534      1.00000
     80      -0.6534      1.00000
     81      -0.6534      1.00000
     82      -0.6450      1.00000
     83      -0.4967      1.00000
     84      -0.4967      1.00000
     85      -0.4928      1.00000
     86      -0.4928      1.00000
     87      -0.4887      1.00000
     88      -0.4887      1.00000
     89      -0.4115      1.00000
     90      -0.4115      1.00000
     91      -0.3926      1.00000
     92      -0.3926      1.00000
     93      -0.3925      1.00000
     94      -0.3925      1.00000
     95      -0.3804      1.00000
     96      -0.2706      1.00000
     97      -0.2427      1.00000
     98      -0.2427      1.00000
     99      -0.2427      1.00000
    100      -0.2427      1.00000
    101      -0.1761      1.00000
    102      -0.1761      1.00000
    103      -0.1757      1.00000
    104      -0.1757      1.00000
    105      -0.1491      1.00000
    106      -0.1491      1.00000
    107      -0.1051      0.99999
    108      -0.1051      0.99999
    109      -0.0715      0.99999
    110      -0.0715      0.99999
    111      -0.0634      0.99999
    112      -0.0634      0.99999
    113      -0.0634      0.99999
    114      -0.0634      0.99999
    115       0.0484      0.99998
    116       0.0484      0.99998
    117       0.0484      0.99998
    118       0.0484      0.99998
    119       0.0580      0.99997
    120       0.0580      0.99997
    121       0.0935      0.99996
    122       0.0937      0.99996
    123       0.1132      0.99995
    124       0.1743      0.99991
    125       0.1743      0.99991
    126       0.1751      0.99991
    127       0.1986      0.99989
    128       0.1988      0.99989
    129       0.2180      0.99987
    130       0.2180      0.99987
    131       0.2641      0.99979
    132       0.2641      0.99979
    133       0.2641      0.99979
    134       0.2641      0.99979
    135       0.2879      0.99973
    136       0.2879      0.99973
    137       0.4358      0.99883
    138       0.4358      0.99883
    139       0.5004      0.99777
    140       0.5005      0.99777
    141       0.5216      0.99724
    142       0.5218      0.99724
    143       0.6510      0.99001
    144       0.6510      0.99001
    145       0.6510      0.99001
    146       0.6510      0.99001
    147       0.6855      0.98595
    148       0.6855      0.98595
    149       0.7280      0.97867
    150       0.7280      0.97867
    151       0.7893      0.96133
    152       0.7893      0.96133
    153       0.7893      0.96133
    154       0.7893      0.96133
    155       0.8322      0.94180
    156       0.8689      0.91816
    157       0.8689      0.91816
    158       0.8689      0.91815
    159       0.8689      0.91815
    160       0.8704      0.91698
    161       0.9081      0.88341
    162       0.9081      0.88341
    163       0.9388      0.84795
    164       0.9388      0.84794
    165       1.0376      0.67486
    166       1.0376      0.67485
    167       1.0579      0.62878
    168       1.0579      0.62877
    169       1.1151      0.48889
    170       1.1151      0.48888
    171       1.1286      0.45522
    172       1.1311      0.44893
    173       1.1311      0.44891
    174       1.1311      0.44890
    175       1.1311      0.44889
    176       1.1482      0.40723
    177       1.1484      0.40660
    178       1.1603      0.37823
    179       1.2001      0.29012
    180       1.2001      0.29011
    181       1.2713      0.16705
    182       1.2713      0.16705
    183       1.2773      0.15880
    184       1.2787      0.15700
    185       1.2787      0.15699
    186       1.2787      0.15698
    187       1.2787      0.15698
    188       1.3677      0.07102
    189       1.4055      0.04979
    190       1.4055      0.04979
    191       1.4055      0.04979
    192       1.4055      0.04978
    193       1.4875      0.02256
    194       1.5086      0.01834
    195       2.0024      0.00013
    196       2.0025      0.00013
    197       2.0585      0.00008
    198       2.3593      0.00000
    199       2.3596      0.00000
    200       2.6694      0.00000
    201       2.6694      0.00000
    202       2.6694      0.00000
    203       2.6694      0.00000
    204       3.1513      0.00000
    205       3.1513      0.00000
    206       3.1513      0.00000
    207       3.1513      0.00000
    208       3.2680      0.00000
    209       3.5880      0.00000
    210       3.5962      0.00000
    211       3.8641      0.00000
    212       3.8648      0.00000
    213       3.8976      0.00000
    214       3.8999      0.00000
    215       4.3666      0.00000
    216       4.3666      0.00000
    217       4.3666      0.00000
    218       4.3666      0.00000
    219       5.2988      0.00000
    220       5.4648      0.00000
    221       5.7506      0.00000
    222       5.7575      0.00000
    223       5.8998      0.00000
    224       5.9610      0.00000
    225       6.2146      0.00000
    226       6.2147      0.00000
    227       6.2147      0.00000
    228       6.2148      0.00000
    229       7.0126      0.00000
    230       7.1602      0.00000
    231       7.3173      0.00000
    232       7.3446      0.00000
    233       7.5788      0.00000
    234       7.6354      0.00000
    235       7.7526      0.00000
    236       7.8314      0.00000
    237       8.0275      0.00000
    238       8.0280      0.00000
    239       8.0284      0.00000
    240       8.0285      0.00000
    241       8.4257      0.00000
    242       8.5144      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
 -6.310  -0.000   0.000   0.023  -0.000  -6.746  -0.000   0.000
 -0.000  -6.181  -0.000  -0.000   0.023  -0.000  -6.624  -0.000
  0.000  -0.000  -6.215  -0.000  -0.000   0.000  -0.000  -6.657
  0.023  -0.000  -0.000  -6.181  -0.000   0.022  -0.000  -0.000
 -0.000   0.023  -0.000  -0.000  -6.310  -0.000   0.022  -0.000
 -6.746  -0.000   0.000   0.022  -0.000  -7.122  -0.000   0.000
 -0.000  -6.624  -0.000  -0.000   0.022  -0.000  -7.005  -0.000
  0.000  -0.000  -6.657  -0.000  -0.000   0.000  -0.000  -7.036
  0.022  -0.000  -0.000  -6.624  -0.000   0.021  -0.000  -0.000
 -0.000   0.022  -0.000  -0.000  -6.746  -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  -0.000
  0.000  -0.000   0.000   0.005  -0.000   0.000  -0.000   0.000
 -0.000   0.005   0.000  -0.000   0.000  -0.000   0.004   0.000
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.000  -0.000  -0.002
  0.000  -0.000   0.000   0.005  -0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -5.730  -0.000   0.000  -0.008  -0.000  -6.194  -0.000   0.000
 -0.000  -5.659  -0.000  -0.000  -0.008  -0.000  -6.126  -0.000
  0.000  -0.000  -5.611  -0.000  -0.000   0.000  -0.000  -6.080
 -0.008  -0.000  -0.000  -5.659  -0.000  -0.007  -0.000  -0.000
 -0.000  -0.008  -0.000  -0.000  -5.730  -0.000  -0.007  -0.000
 -6.194  -0.000   0.000  -0.007  -0.000  -6.595  -0.000   0.000
 -0.000  -6.126  -0.000  -0.000  -0.007  -0.000  -6.530  -0.000
  0.000  -0.000  -6.080  -0.000  -0.000   0.000  -0.000  -6.486
 -0.007  -0.000  -0.000  -6.126  -0.000  -0.007  -0.000  -0.000
 -0.000  -0.007  -0.000  -0.000  -6.194  -0.000  -0.007  -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   0.006  -0.000   0.000  -0.000  -0.000   0.005
  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   0.006  -0.000   0.000  -0.000  -0.000   0.005
  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
  2.531   0.000  -0.000   0.163   0.000  -0.934  -0.000   0.000  -0.064  -0.000  -0.000  -0.000   0.000  -0.000  -0.019  -0.000
  0.000   2.858  -0.000  -0.000   0.163  -0.000  -0.946   0.000   0.000  -0.067  -0.000  -0.000   0.172  -0.000  -0.000  -0.011
 -0.000  -0.000   2.775  -0.000   0.000   0.000   0.000  -1.036   0.000  -0.000   0.348   0.003  -0.000   0.124  -0.000  -0.000
  0.163  -0.000  -0.000   2.858   0.000  -0.067   0.000   0.000  -0.946  -0.000  -0.000  -0.000  -0.000  -0.000   0.172  -0.000
  0.000   0.163   0.000   0.000   2.531  -0.000  -0.064  -0.000  -0.000  -0.934   0.000   0.000  -0.019   0.000   0.000   0.001
 -0.934  -0.000   0.000  -0.067  -0.000   1.060   0.000  -0.000  -0.002   0.000   0.000  -0.000  -0.000   0.000   0.027  -0.000
 -0.000  -0.946   0.000   0.000  -0.064   0.000   0.847  -0.000   0.000  -0.002   0.000   0.000  -0.172   0.000   0.000   0.020
  0.000   0.000  -1.036   0.000  -0.000  -0.000  -0.000   1.038  -0.000   0.000  -0.381   0.023   0.000  -0.203   0.000  -0.000
 -0.064   0.000   0.000  -0.946  -0.000  -0.002   0.000  -0.000   0.847   0.000   0.000   0.000   0.000   0.000  -0.172  -0.000
 -0.000  -0.067  -0.000  -0.000  -0.934   0.000  -0.002   0.000   0.000   1.060  -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  -0.381   0.000  -0.000   1.908  -0.194   0.000  -0.183   0.000  -0.000
 -0.000  -0.000   0.003  -0.000   0.000  -0.000   0.000   0.023   0.000  -0.000  -0.194   0.029  -0.000   0.034  -0.000   0.000
  0.000   0.172  -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   0.124  -0.000   0.000   0.000   0.000  -0.203   0.000  -0.000  -0.183   0.034   0.000   0.148   0.000  -0.000
 -0.019  -0.000  -0.000   0.172   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   0.000  -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
  0.840   0.000   0.000  -0.092   0.000  -0.397  -0.000  -0.000   0.041  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
  0.000   0.622  -0.000   0.000  -0.092  -0.000  -0.286   0.000  -0.000   0.044  -0.000  -0.000  -0.004   0.000  -0.000   0.002
  0.000  -0.000   0.804  -0.000  -0.000  -0.000   0.000  -0.357   0.000   0.000   0.008   0.014   0.000   0.021   0.000  -0.000
 -0.092   0.000  -0.000   0.622   0.000   0.044  -0.000   0.000  -0.286  -0.000   0.000  -0.000  -0.000   0.000  -0.004  -0.000
  0.000  -0.092  -0.000   0.000   0.840  -0.000   0.041   0.000  -0.000  -0.397   0.000   0.000   0.002   0.000   0.000  -0.000
 -0.397  -0.000  -0.000   0.044  -0.000   0.108   0.000  -0.000  -0.014   0.000   0.000   0.000   0.000   0.000  -0.003   0.000
 -0.000  -0.286   0.000  -0.000   0.041   0.000   0.067  -0.000   0.000  -0.014   0.000   0.000   0.004  -0.000   0.000  -0.002
 -0.000   0.000  -0.357   0.000   0.000  -0.000  -0.000   0.086  -0.000   0.000   0.008  -0.011  -0.000   0.002  -0.000   0.000
  0.041  -0.000   0.000  -0.286  -0.000  -0.014   0.000  -0.000   0.067   0.000   0.000   0.000   0.000  -0.000   0.004   0.000
 -0.000   0.044   0.000  -0.000  -0.397   0.000  -0.014   0.000   0.000   0.108  -0.000  -0.000  -0.003  -0.000   0.000   0.000
 -0.000  -0.000   0.008   0.000   0.000   0.000   0.000   0.008   0.000  -0.000  -0.136   0.041   0.000   0.009   0.000   0.000
 -0.000  -0.000   0.014  -0.000   0.000   0.000   0.000  -0.011   0.000  -0.000   0.041  -0.006   0.000  -0.003   0.000  -0.000
 -0.000  -0.004   0.000  -0.000   0.002   0.000   0.004  -0.000   0.000  -0.003   0.000   0.000  -0.017  -0.000   0.000   0.002
 -0.000   0.000   0.021   0.000   0.000   0.000  -0.000   0.002  -0.000  -0.000   0.009  -0.003  -0.000  -0.010  -0.000   0.000
  0.002  -0.000   0.000  -0.004   0.000  -0.003   0.000  -0.000   0.004   0.000   0.000   0.000   0.000  -0.000  -0.017   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   0.004  -0.000   0.000   0.000   0.000  -0.003   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   27.15: real time   27.13
    STRESS:  cpu time   21.13: real time   21.12
    FORCOR:  cpu time   15.42: real time   15.41
    FORHAR:  cpu time    0.12: real time    0.12
    MIXING:  cpu time    0.03: real time    0.03
    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
  Hartree122554.04564122554.04654************     0.00078     0.00012    -0.00020
  E(xc)   -2044.08765 -2044.08784 -2048.24164    -0.00017     0.00001    -0.00001
  Local  ************************243374.67113    -0.00479    -0.00058     0.00098
  n-local  -332.88339  -332.88367  -350.22576    -0.00024    -0.00001     0.00002
  augment  6367.88056  6367.88329  6413.54109     0.00236     0.00012    -0.00021
  Kinetic  2880.46162  2880.46064  2920.22320    -0.00085    -0.00008     0.00014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.72348    -7.72581     1.41734    -0.00202     0.00021    -0.00037
  in kB     -13.13373   -13.13770     2.41017    -0.00343     0.00036    -0.00063
  external pressure =       -7.95 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
 -----------------------------------------------------------------------------------------------
   0.458E+00 0.776E+00 -.278E+04   -.458E+00 -.776E+00 0.278E+04   -.141E-03 -.415E-03 0.112E+01   -.914E-04 -.113E-03 -.148E-03
   0.902E+00 0.875E-02 -.278E+04   -.901E+00 -.870E-02 0.278E+04   -.422E-03 0.332E-04 0.112E+01   -.125E-03 0.259E-05 -.212E-03
   0.313E-04 0.352E-04 -.278E+04   0.111E-05 -.642E-06 0.278E+04   0.554E-04 -.329E-04 0.113E+01   -.334E-04 -.336E-04 -.198E-03
   -.459E+00 0.776E+00 -.278E+04   0.458E+00 -.776E+00 0.278E+04   0.256E-03 -.458E-03 0.112E+01   0.243E-03 0.164E-04 -.225E-03
   -.168E-03 -.132E-03 -.278E+04   0.395E-06 -.228E-06 0.278E+04   -.416E-05 -.347E-06 0.112E+01   0.170E-03 0.131E-03 -.114E-03
   0.443E+00 -.785E+00 -.278E+04   -.443E+00 0.784E+00 0.278E+04   -.242E-03 0.346E-03 0.112E+01   0.145E-03 0.175E-03 -.273E-03
   0.152E-03 0.971E-04 -.278E+04   -.146E-05 0.846E-06 0.278E+04   0.673E-04 -.345E-04 0.113E+01   -.152E-03 -.102E-03 -.300E-03
   -.901E+00 0.883E-02 -.278E+04   0.901E+00 -.870E-02 0.278E+04   0.528E-03 0.646E-05 0.112E+01   -.444E-04 -.783E-04 -.178E-03
   -.443E+00 -.785E+00 -.278E+04   0.443E+00 0.784E+00 0.278E+04   0.293E-03 0.331E-03 0.112E+01   -.112E-03 0.165E-05 -.164E-03
   -.132E-03 0.156E+00 -.928E+03   0.226E-06 -.155E+00 0.927E+03   -.664E-05 -.138E-03 0.235E+00   0.133E-03 -.581E-04 0.971E-04
   0.135E+00 -.779E-01 -.928E+03   -.135E+00 0.777E-01 0.927E+03   -.127E-03 0.703E-04 0.235E+00   -.733E-05 0.185E-03 0.155E-03
   0.230E-01 0.133E-01 -.928E+03   -.231E-01 -.133E-01 0.927E+03   -.822E-04 -.510E-04 0.234E+00   0.215E-03 0.689E-04 0.154E-03
   -.111E+00 0.639E-01 -.928E+03   0.110E+00 -.638E-01 0.927E+03   0.764E-04 -.422E-04 0.234E+00   0.112E-03 -.156E-03 0.212E-03
   -.135E+00 -.778E-01 -.928E+03   0.135E+00 0.777E-01 0.927E+03   0.118E-03 0.729E-04 0.235E+00   0.241E-04 0.342E-04 0.257E-03
   0.795E-04 -.128E+00 -.928E+03   -.251E-06 0.128E+00 0.927E+03   -.294E-05 0.845E-04 0.234E+00   -.800E-04 0.153E-03 0.164E-03
   0.111E+00 0.639E-01 -.928E+03   -.110E+00 -.638E-01 0.927E+03   -.741E-04 -.368E-04 0.234E+00   -.244E-03 -.147E-03 0.551E-04
   0.127E-04 -.267E-01 -.928E+03   0.251E-07 0.266E-01 0.927E+03   0.354E-05 0.942E-04 0.234E+00   -.157E-04 -.925E-04 0.206E-03
   -.230E-01 0.134E-01 -.928E+03   0.231E-01 -.133E-01 0.927E+03   0.922E-04 -.529E-04 0.234E+00   -.135E-03 0.111E-04 0.106E-03
   -.125E+00 0.725E-01 0.928E+03   0.125E+00 -.724E-01 -.927E+03   -.115E-04 0.811E-05 -.233E+00   -.242E-04 -.946E-04 0.587E-03
   0.297E-04 -.145E+00 0.928E+03   -.203E-06 0.145E+00 -.927E+03   0.716E-05 -.163E-04 -.234E+00   -.279E-04 0.136E-03 0.516E-03
   -.255E-01 -.147E-01 0.928E+03   0.253E-01 0.146E-01 -.927E+03   0.401E-04 0.574E-05 -.236E+00   0.906E-04 -.178E-04 0.749E-03
   -.344E-04 0.295E-01 0.928E+03   -.266E-06 -.293E-01 -.927E+03   0.158E-04 -.358E-04 -.236E+00   0.339E-04 -.180E-03 0.745E-03
   -.993E-01 -.575E-01 0.928E+03   0.994E-01 0.574E-01 -.927E+03   -.682E-04 -.339E-04 -.236E+00   -.361E-04 0.131E-03 0.561E-03
   0.255E-01 -.147E-01 0.928E+03   -.253E-01 0.146E-01 -.927E+03   -.358E-04 0.217E-04 -.236E+00   -.820E-04 0.830E-06 0.663E-03
   0.125E+00 0.724E-01 0.928E+03   -.125E+00 -.724E-01 -.927E+03   0.154E-04 0.230E-05 -.234E+00   -.107E-04 -.677E-04 0.460E-03
   0.992E-01 -.574E-01 0.928E+03   -.994E-01 0.574E-01 -.927E+03   0.102E-03 -.612E-04 -.236E+00   0.626E-04 0.899E-04 0.519E-03
   0.110E-04 0.115E+00 0.928E+03   0.462E-06 -.115E+00 -.927E+03   -.689E-05 0.757E-04 -.236E+00   -.904E-05 0.341E-05 0.510E-03
   0.421E+00 0.693E+00 0.278E+04   -.421E+00 -.693E+00 -.278E+04   -.617E-04 0.248E-03 -.112E+01   0.691E-04 -.288E-05 0.427E-03
   0.810E+00 0.177E-01 0.278E+04   -.811E+00 -.176E-01 -.278E+04   0.160E-03 -.147E-03 -.112E+01   0.193E-03 0.127E-03 0.313E-03
   -.943E-04 -.760E-04 0.278E+04   0.223E-05 -.129E-05 -.278E+04   -.527E-04 0.279E-04 -.112E+01   0.922E-04 0.805E-04 0.310E-03
   -.421E+00 0.693E+00 0.278E+04   0.421E+00 -.693E+00 -.278E+04   -.192E-04 0.277E-03 -.112E+01   -.147E-03 -.106E-03 0.408E-03
   0.131E-03 -.462E-04 0.278E+04   0.820E-06 -.473E-06 -.278E+04   0.270E-05 -.296E-05 -.112E+01   -.131E-03 0.491E-04 0.311E-03
   0.390E+00 -.711E+00 0.278E+04   -.390E+00 0.711E+00 -.278E+04   0.206E-03 -.683E-04 -.112E+01   -.360E-04 -.125E-03 0.349E-03
   -.782E-04 0.135E-03 0.278E+04   -.291E-05 0.168E-05 -.278E+04   -.652E-04 0.411E-04 -.112E+01   0.785E-04 -.138E-03 0.496E-03
   -.811E+00 0.177E-01 0.278E+04   0.811E+00 -.176E-01 -.278E+04   -.247E-03 -.121E-03 -.112E+01   -.616E-04 0.925E-04 0.372E-03
   -.390E+00 -.711E+00 0.278E+04   0.390E+00 0.711E+00 -.278E+04   -.242E-03 -.709E-04 -.112E+01   -.565E-04 0.221E-04 0.416E-03
   -.240E-02 0.139E-02 0.840E-01   0.276E-02 -.160E-02 -.762E-01   0.166E-03 -.957E-04 0.361E-02   -.790E-07 0.154E-06 -.747E-04
   -.423E+02 -.244E+02 0.688E+01   0.470E+02 0.271E+02 -.496E+01   -.461E+01 -.266E+01 -.188E+01   -.391E-06 -.175E-06 -.106E-04
   0.423E+02 -.244E+02 0.688E+01   -.470E+02 0.271E+02 -.496E+01   0.461E+01 -.266E+01 -.188E+01   0.268E-06 -.101E-06 -.103E-04
   0.669E-03 0.488E+02 0.688E+01   -.647E-03 -.543E+02 -.496E+01   0.145E-03 0.532E+01 -.188E+01   -.355E-07 0.518E-06 -.104E-04
   -.620E-04 0.354E-04 -.207E+02   0.595E-04 -.344E-04 0.150E+02   -.447E-05 0.257E-05 0.564E+01   0.288E-06 0.246E-06 -.468E-04
 -----------------------------------------------------------------------------------------------
   -.621E-03 0.358E-03 -.551E-02   0.247E-12 -.124E-13 -.645E-11   0.749E-03 -.433E-03 0.152E-01   0.636E-07 0.118E-05 0.815E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000315      0.000261      0.075992
     -1.25720      2.17753      0.00000         0.000394      0.000090      0.075997
     -2.51440      4.35506      0.00000         0.000051     -0.000030      0.075310
      2.51440      0.00000      0.00000        -0.000203      0.000222      0.075990
      1.25720      2.17753      0.00000        -0.000005      0.000000      0.077172
     -0.00000      4.35506      0.00000         0.000117     -0.000388      0.075994
      5.02879      0.00000      0.00000         0.000063     -0.000037      0.075290
      3.77159      2.17753      0.00000        -0.000294      0.000062      0.075988
      2.51440      4.35506      0.00000        -0.000069     -0.000404      0.075988
      1.25720      0.72584     17.08710        -0.000009     -0.000028     -0.012092
      0.00000      2.90337     17.08710        -0.000035      0.000019     -0.012079
     -1.25720      5.08091     17.08710         0.000023      0.000017     -0.012804
      3.77159      0.72584     17.08710         0.000032     -0.000019     -0.012479
      2.51440      2.90337     17.08710         0.000020      0.000021     -0.012093
      1.25720      5.08091     17.08710        -0.000007      0.000041     -0.012630
      6.28599      0.72584     17.08710        -0.000039     -0.000015     -0.012629
      5.02879      2.90337     17.08710        -0.000003     -0.000029     -0.012804
      3.77159      5.08091     17.08710        -0.000023      0.000013     -0.012888
      2.51440      1.45169     15.03320        -0.000026      0.000015      0.012296
      1.25720      3.62922     15.03320         0.000006     -0.000028      0.012220
     -0.00000      5.80675     15.03320        -0.000066     -0.000052      0.009693
      5.02879      1.45169     15.03320         0.000012      0.000084      0.009693
      3.77159      3.62922     15.03320        -0.000010      0.000004      0.009658
      2.51440      5.80675     15.03320         0.000064     -0.000037      0.009664
      0.00000      1.45169     15.03320         0.000027      0.000010      0.012220
     -1.25720      3.62922     15.03320         0.000038     -0.000022      0.009560
     -2.51440      5.80675     15.03320        -0.000008      0.000007      0.009658
      0.00000      0.00000     13.00000         0.000117      0.000189     -0.073526
     -1.25720      2.17753     13.00000         0.000195      0.000045     -0.073529
     -2.51440      4.35506     13.00000        -0.000056      0.000033     -0.073380
      2.51440      0.00000     13.00000        -0.000202      0.000220     -0.073521
      1.25720      2.17753     13.00000         0.000001      0.000001     -0.075278
     -0.00000      4.35506     13.00000         0.000060     -0.000189     -0.073528
      5.02879      0.00000     13.00000        -0.000071      0.000042     -0.073679
      3.77159      2.17753     13.00000        -0.000291      0.000067     -0.073523
      2.51440      4.35506     13.00000        -0.000104     -0.000194     -0.073525
      1.25720      2.17753      6.50000         0.000521     -0.000301      0.010926
      2.15043      2.69326      6.86468         0.102503      0.058992      0.041295
      0.36398      2.69323      6.86468        -0.103193      0.059578      0.041501
      1.25718      1.14610      6.86468         0.000163     -0.118266      0.041295
      1.25720      2.17753      5.40596        -0.000010      0.000006     -0.137415
 -----------------------------------------------------------------------------------
    total drift:                                0.000128     -0.000073      0.017801


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -85.08837127 eV

  energy  without entropy=      -82.80890479  energy(sigma->0) =      -83.94863803
 


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


    POTLOK:  cpu time   15.54: real time   15.53


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


 stress matrix after NEB project (eV)
     -7.72348     -0.00202     -0.00037
     -0.00202     -7.72581      0.00021
     -0.00037      0.00021      1.41734
  FORCES: max atom, RMS     0.137415    0.064313
  FORCE total and by dimension    0.411807    0.137415
  Stress total and by dimension   11.015859    7.725813
     LOOP+:  cpu time 1913.84: real time 1916.22
    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):     1927.562
                            User time (sec):     1923.413
                          System time (sec):        4.149
                         Elapsed time (sec):     1930.680
  
                   Maximum memory used (kb):      508264.
                   Average memory used (kb):           0.
  
                          Minor page faults:       683923
                          Major page faults:            6
                 Voluntary context switches:          785
