 vasp.5.3.5 31Mar14 (build Oct 06 2014 10:04:39) complex                        
  
 executed on erc2-20140120-mkl_sc date 2017.04.20  21:57:30
 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) - Image 3                
  positions in direct lattice
  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) - Image 3                
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-  41 1.88  10 2.50  16 2.50  18 2.50   4 2.51   7 2.51   5 2.51   3 2.51
                             2 2.51   9 2.51
   2  0.000  0.333  0.000-  41 1.88  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-  41 1.60  37 2.18  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  0.318  0.326  0.114-  40 1.10  39 1.10  38 1.10   5 2.18
  38  0.486  0.410  0.117-  37 1.10
  39  0.255  0.414  0.138-  37 1.10
  40  0.255  0.174  0.138-  37 1.10
  41  0.147  0.240  0.054-   5 1.60   1 1.88   2 1.88
 

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) - Image 3                

 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
   0.31832290  0.32580933  0.11380958
   0.48599973  0.40980554  0.11719237
   0.25483609  0.41395860  0.13779783
   0.25512582  0.17415776  0.13776165
   0.14656340  0.23993905  0.05373909
 
 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
   1.17234917  2.12837992  2.17607325
   2.12036761  2.67709306  2.24075331
   0.36099283  2.70422330  2.63473577
   1.26760986  1.13770186  2.63404415
   0.20060259  1.56742433  1.02750744
 


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


 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     368.0000051 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    0.00: real time    0.00


----------------------------------------- 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   15.86: real time   15.85
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   29.37: real time   29.37
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   45.26: real time   45.28

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) : 0.2471599E+04  (-0.1300268E+05)
 number of electron     368.0000051 magnetization      41.0000000
 augmentation part      368.0000051 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133629.45622029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.71957227
  PAW double counting   =     39970.01890464   -42391.24730201
  entropy T*S    EENTRO =        -0.54784721
  eigenvalues    EBANDS =      2255.74370200
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =      2471.59944490 eV

  energy without entropy =     2472.14729212  energy(sigma->0) =     2471.87336851


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




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


     EDDAV:  cpu time   28.40: real time   28.42
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   28.40: real time   28.47

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) :-0.2323750E+04  (-0.2193886E+04)
 number of electron     368.0000051 magnetization      41.0000000
 augmentation part      368.0000051 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133629.45622029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.71957227
  PAW double counting   =     39970.01890464   -42391.24730201
  entropy T*S    EENTRO =        -1.19560691
  eigenvalues    EBANDS =       -67.35899602
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       147.84898718 eV

  energy without entropy =      149.04459409  energy(sigma->0) =      148.44679064


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




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


     EDDAV:  cpu time   28.99: real time   29.05
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   28.99: real time   29.11

 eigenvalue-minimisations  : 10020
 total energy-change (2. order) :-0.2162576E+03  (-0.1888892E+03)
 number of electron     368.0000051 magnetization      41.0000000
 augmentation part      368.0000051 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133629.45622029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.71957227
  PAW double counting   =     39970.01890464   -42391.24730201
  entropy T*S    EENTRO =        -2.29184151
  eigenvalues    EBANDS =      -282.52038027
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -68.40863165 eV

  energy without entropy =      -66.11679015  energy(sigma->0) =      -67.26271090


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




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


     EDDAV:  cpu time   29.75: real time   29.79
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   29.76: real time   30.01

 eigenvalue-minimisations  : 10552
 total energy-change (2. order) :-0.1001078E+02  (-0.9791290E+01)
 number of electron     368.0000051 magnetization      41.0000000
 augmentation part      368.0000051 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133629.45622029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.71957227
  PAW double counting   =     39970.01890464   -42391.24730201
  entropy T*S    EENTRO =        -2.30184444
  eigenvalues    EBANDS =      -292.52115479
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -78.41940911 eV

  energy without entropy =      -76.11756467  energy(sigma->0) =      -77.26848689


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




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


     EDDAV:  cpu time   32.39: real time   32.37
       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   33.67: real time   33.70

 eigenvalue-minimisations  : 11672
 total energy-change (2. order) :-0.3026703E+00  (-0.3022031E+00)
 number of electron     368.0000050 magnetization      38.5295562
 augmentation part      223.0720833 magnetization      34.4561692

 Broyden mixing:
  rms(total) = 0.15510E+01    rms(broyden)= 0.15497E+01
  rms(prec ) = 0.15524E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133629.45622029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1085.71957227
  PAW double counting   =     39970.01890464   -42391.24730201
  entropy T*S    EENTRO =        -2.30199186
  eigenvalues    EBANDS =      -292.82367761
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -78.72207936 eV

  energy without entropy =      -76.42008750  energy(sigma->0) =      -77.57108343


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




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


    POTLOK:  cpu time   15.45: real time   15.44
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.48: real time    3.48
  RMM-DIIS:  cpu time   20.89: real time   20.87
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.22: real time    0.22
    CHARGE:  cpu time    1.29: real time    1.29
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.86: real time   41.89

 eigenvalue-minimisations  :  9904
 total energy-change (2. order) :-0.2492293E+01  (-0.4169663E+00)
 number of electron     368.0000042 magnetization      37.4533043
 augmentation part      223.9179238 magnetization      33.2570812

 Broyden mixing:
  rms(total) = 0.13906E+01    rms(broyden)= 0.13903E+01
  rms(prec ) = 0.16378E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6137
  0.6137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133599.75200015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1083.74078232
  PAW double counting   =     40019.38209213   -42438.71024824
  entropy T*S    EENTRO =        -2.28731551
  eigenvalues    EBANDS =      -324.95631829
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -81.21437222 eV

  energy without entropy =      -78.92705671  energy(sigma->0) =      -80.07071446


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




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


    POTLOK:  cpu time   15.39: real time   15.38
    SETDIJ:  cpu time    0.16: real time    0.15
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   21.76: real time   21.75
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.50: real time   42.51

 eigenvalue-minimisations  : 10282
 total energy-change (2. order) :-0.1279162E+02  (-0.6585934E+00)
 number of electron     368.0000042 magnetization      36.9235507
 augmentation part      222.7296690 magnetization      32.4310263

 Broyden mixing:
  rms(total) = 0.52626E+01    rms(broyden)= 0.52620E+01
  rms(prec ) = 0.71636E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3701
  0.6689  0.0712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133612.14258414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1083.53162661
  PAW double counting   =     40037.54468895   -42459.87482136
  entropy T*S    EENTRO =        -1.69602308
  eigenvalues    EBANDS =      -322.73751195
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -94.00598945 eV

  energy without entropy =      -92.30996637  energy(sigma->0) =      -93.15797791


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




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


    POTLOK:  cpu time   15.49: real time   15.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.45: real time    3.44
  RMM-DIIS:  cpu time   21.31: real time   21.30
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.02: real time   42.05

 eigenvalue-minimisations  : 10094
 total energy-change (2. order) : 0.9896629E+01  (-0.2751748E+00)
 number of electron     368.0000077 magnetization      36.4294903
 augmentation part      223.3711781 magnetization      31.9606680

 Broyden mixing:
  rms(total) = 0.23785E+01    rms(broyden)= 0.23777E+01
  rms(prec ) = 0.27425E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3052
  0.7024  0.1527  0.0604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133622.02264873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1083.33230158
  PAW double counting   =     40042.81242752   -42466.00944176
  entropy T*S    EENTRO =        -2.14687954
  eigenvalues    EBANDS =      -301.44375461
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -84.10936002 eV

  energy without entropy =      -81.96248048  energy(sigma->0) =      -83.03592025


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




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


    POTLOK:  cpu time   15.64: real time   15.63
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.44
  RMM-DIIS:  cpu time   21.23: real time   21.28
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.08: real time   42.16

 eigenvalue-minimisations  : 10067
 total energy-change (2. order) : 0.1706447E+01  (-0.1856605E+00)
 number of electron     368.0000033 magnetization      35.9367310
 augmentation part      223.6495744 magnetization      31.6190701

 Broyden mixing:
  rms(total) = 0.13995E+01    rms(broyden)= 0.13991E+01
  rms(prec ) = 0.15580E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2989
  0.7386  0.2858  0.1094  0.0619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133598.98192300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1083.21498196
  PAW double counting   =     40041.97526145   -42465.68165037
  entropy T*S    EENTRO =        -2.36066052
  eigenvalues    EBANDS =      -321.93755833
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -82.40291330 eV

  energy without entropy =      -80.04225278  energy(sigma->0) =      -81.22258304


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




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


    POTLOK:  cpu time   15.37: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   20.94: real time   20.93
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.59: real time   41.60

 eigenvalue-minimisations  :  9914
 total energy-change (2. order) : 0.3416726E+00  (-0.9982974E-01)
 number of electron     368.0000055 magnetization      34.5678360
 augmentation part      223.5675002 magnetization      30.4185651

 Broyden mixing:
  rms(total) = 0.10293E+01    rms(broyden)= 0.10291E+01
  rms(prec ) = 0.12152E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3555
  0.8889  0.5217  0.2211  0.0643  0.0816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133609.14240174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1083.07906364
  PAW double counting   =     40042.72544583   -42467.09346416
  entropy T*S    EENTRO =        -2.25124379
  eigenvalues    EBANDS =      -310.74727602
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06124073 eV

  energy without entropy =      -79.80999694  energy(sigma->0) =      -80.93561884


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.19: real time    0.19
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   21.01: real time   20.99
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.71: real time   41.72

 eigenvalue-minimisations  :  9949
 total energy-change (2. order) :-0.7354368E+00  (-0.7781053E-01)
 number of electron     368.0000036 magnetization      33.5556762
 augmentation part      223.4172336 magnetization      29.6946764

 Broyden mixing:
  rms(total) = 0.13114E+01    rms(broyden)= 0.13113E+01
  rms(prec ) = 0.14475E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3523
  1.0144  0.5866  0.2325  0.1290  0.0629  0.0885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133604.88750597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1083.06739640
  PAW double counting   =     40034.60216116   -42460.15383090
  entropy T*S    EENTRO =        -2.32107597
  eigenvalues    EBANDS =      -314.47245782
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -82.79667758 eV

  energy without entropy =      -80.47560161  energy(sigma->0) =      -81.63613959


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




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


    POTLOK:  cpu time   15.59: real time   15.58
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   20.87: real time   20.86
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.66

 eigenvalue-minimisations  :  9891
 total energy-change (2. order) : 0.2151662E+00  (-0.5048830E-01)
 number of electron     368.0000046 magnetization      32.6340251
 augmentation part      223.3773874 magnetization      28.9736493

 Broyden mixing:
  rms(total) = 0.87033E+00    rms(broyden)= 0.87021E+00
  rms(prec ) = 0.10627E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3534
  1.0633  0.5896  0.3290  0.2236  0.0639  0.0802  0.1241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133610.16570842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.95861972
  PAW double counting   =     40027.60112710   -42453.59668136
  entropy T*S    EENTRO =        -2.26300554
  eigenvalues    EBANDS =      -308.48449843
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -82.58151141 eV

  energy without entropy =      -80.31850587  energy(sigma->0) =      -81.45000864


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.42: real time    3.41
  RMM-DIIS:  cpu time   20.97: real time   20.95
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.54: real time   41.55

 eigenvalue-minimisations  :  9940
 total energy-change (2. order) :-0.3863998E+00  (-0.3881934E-01)
 number of electron     368.0000041 magnetization      29.5008576
 augmentation part      223.4396227 magnetization      26.0494026

 Broyden mixing:
  rms(total) = 0.11628E+01    rms(broyden)= 0.11627E+01
  rms(prec ) = 0.12893E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4458
  1.3698  0.9723  0.6178  0.2365  0.1285  0.0637  0.0810  0.0969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133605.69751282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.79771836
  PAW double counting   =     40018.16021438   -42443.79018186
  entropy T*S    EENTRO =        -2.28980708
  eigenvalues    EBANDS =      -313.51697767
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -82.96791119 eV

  energy without entropy =      -80.67810411  energy(sigma->0) =      -81.82300765


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.08: real time    0.08
    EDDIAG:  cpu time    3.44: real time    3.49
  RMM-DIIS:  cpu time   20.78: real time   20.77
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.42: real time   41.48

 eigenvalue-minimisations  :  9851
 total energy-change (2. order) :-0.6474881E+00  (-0.7333767E-01)
 number of electron     368.0000041 magnetization      27.7978976
 augmentation part      223.7408004 magnetization      25.0679846

 Broyden mixing:
  rms(total) = 0.11457E+01    rms(broyden)= 0.11456E+01
  rms(prec ) = 0.12576E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4657
  1.8627  0.9791  0.6057  0.2389  0.1353  0.1309  0.0637  0.0819  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133595.77243407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.18809619
  PAW double counting   =     39986.94210260   -42410.89684112
  entropy T*S    EENTRO =        -2.30161754
  eigenvalues    EBANDS =      -325.14334091
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.61539934 eV

  energy without entropy =      -81.31378180  energy(sigma->0) =      -82.46459057


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




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


    POTLOK:  cpu time   15.35: real time   15.36
    SETDIJ:  cpu time    0.12: real time    0.12
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   20.98: real time   20.96
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.66: real time   41.70

 eigenvalue-minimisations  :  9927
 total energy-change (2. order) : 0.5095065E-01  (-0.4413354E-01)
 number of electron     368.0000040 magnetization      26.3558278
 augmentation part      223.8258360 magnetization      24.0123036

 Broyden mixing:
  rms(total) = 0.80121E+00    rms(broyden)= 0.80109E+00
  rms(prec ) = 0.97413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4974
  2.2962  0.9258  0.5566  0.4819  0.2316  0.0637  0.1320  0.0803  0.1031  0.1031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133594.00270087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.99173364
  PAW double counting   =     39974.42717190   -42398.18967207
  entropy T*S    EENTRO =        -2.30332806
  eigenvalues    EBANDS =      -326.85628874
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.56444868 eV

  energy without entropy =      -81.26112063  energy(sigma->0) =      -82.41278465


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




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


    POTLOK:  cpu time   15.45: real time   15.44
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.66: real time    3.66
  RMM-DIIS:  cpu time   21.03: real time   21.01
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.92: real time   41.94

 eigenvalue-minimisations  :  9939
 total energy-change (2. order) :-0.2619219E+00  (-0.2860886E-01)
 number of electron     368.0000043 magnetization      24.4100374
 augmentation part      223.6593548 magnetization      22.3229655

 Broyden mixing:
  rms(total) = 0.92663E+00    rms(broyden)= 0.92657E+00
  rms(prec ) = 0.10608E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5775
  3.2084  0.8114  0.8114  0.6764  0.2325  0.1448  0.1292  0.0637  0.1049  0.0805
  0.0891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133599.26540211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.99945417
  PAW double counting   =     39974.18880672   -42399.27732046
  entropy T*S    EENTRO =        -2.29033671
  eigenvalues    EBANDS =      -320.55020771
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82637059 eV

  energy without entropy =      -81.53603387  energy(sigma->0) =      -82.68120223


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




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


    POTLOK:  cpu time   15.30: real time   15.29
    SETDIJ:  cpu time    0.03: real time    0.18
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   21.35: real time   21.33
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.87: real time   42.06

 eigenvalue-minimisations  :  9860
 total energy-change (2. order) :-0.2490030E-01  (-0.2390315E-01)
 number of electron     368.0000048 magnetization      23.7796545
 augmentation part      223.4514937 magnetization      22.0449473

 Broyden mixing:
  rms(total) = 0.66363E+00    rms(broyden)= 0.66357E+00
  rms(prec ) = 0.81937E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6105
  3.7549  0.8635  0.8635  0.6874  0.3271  0.2394  0.0637  0.1272  0.1272  0.0803
  0.0957  0.0957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.93527928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.02458487
  PAW double counting   =     39974.93952279   -42401.70092792
  entropy T*S    EENTRO =        -2.27052113
  eigenvalues    EBANDS =      -310.27728572
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.85127089 eV

  energy without entropy =      -81.58074976  energy(sigma->0) =      -82.71601032


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




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


    POTLOK:  cpu time   15.44: real time   15.48
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.44
  RMM-DIIS:  cpu time   21.79: real time   21.77
    ORTHCH:  cpu time    0.47: real time    0.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   42.44: real time   42.51

 eigenvalue-minimisations  : 10007
 total energy-change (2. order) :-0.5669698E-01  (-0.1276343E-01)
 number of electron     368.0000049 magnetization      22.5000030
 augmentation part      223.4870540 magnetization      20.8943488

 Broyden mixing:
  rms(total) = 0.66418E+00    rms(broyden)= 0.66414E+00
  rms(prec ) = 0.79547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  5.6077  1.1300  0.9533  0.8007  0.5753  0.2354  0.1328  0.1328  0.0637  0.0803
  0.1006  0.1006  0.0919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.35456148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.94200238
  PAW double counting   =     39974.52321474   -42401.09613626
  entropy T*S    EENTRO =        -2.26601670
  eigenvalues    EBANDS =      -311.02510605
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.90796786 eV

  energy without entropy =      -81.64195116  energy(sigma->0) =      -82.77495951


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




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


    POTLOK:  cpu time   15.33: real time   15.32
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.52: real time    3.51
  RMM-DIIS:  cpu time   20.67: real time   20.66
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.30: real time   41.31

 eigenvalue-minimisations  :  9785
 total energy-change (2. order) : 0.7694093E-01  (-0.1354812E-01)
 number of electron     368.0000050 magnetization      22.3058592
 augmentation part      223.6880969 magnetization      20.9749474

 Broyden mixing:
  rms(total) = 0.24827E+00    rms(broyden)= 0.24816E+00
  rms(prec ) = 0.28378E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  6.0478  1.2388  0.8256  0.8256  0.5984  0.2628  0.2368  0.0637  0.1325  0.1325
  0.0803  0.1034  0.0950  0.0950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133602.14378063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.72636654
  PAW double counting   =     39974.73402256   -42400.21563718
  entropy T*S    EENTRO =        -2.26802213
  eigenvalues    EBANDS =      -317.03261161
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.83102693 eV

  energy without entropy =      -81.56300480  energy(sigma->0) =      -82.69701587


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




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


    POTLOK:  cpu time   15.41: real time   15.60
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.49: real time    3.49
  RMM-DIIS:  cpu time   20.87: real time   20.85
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.56: real time   41.75

 eigenvalue-minimisations  :  9887
 total energy-change (2. order) :-0.4864636E-02  (-0.4566384E-02)
 number of electron     368.0000050 magnetization      22.1019663
 augmentation part      223.6381100 magnetization      20.8330261

 Broyden mixing:
  rms(total) = 0.26161E+00    rms(broyden)= 0.26156E+00
  rms(prec ) = 0.28839E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  6.7523  1.3257  0.8452  0.8452  0.7484  0.5472  0.2357  0.0637  0.1329  0.1329
  0.1151  0.0803  0.0982  0.0982  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133603.54744181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.79900101
  PAW double counting   =     39977.90203796   -42403.56073751
  entropy T*S    EENTRO =        -2.26918048
  eigenvalues    EBANDS =      -315.52820625
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.83589157 eV

  energy without entropy =      -81.56671109  energy(sigma->0) =      -82.70130133


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.16: real time    0.16
    EDDIAG:  cpu time    3.39: real time    3.39
  RMM-DIIS:  cpu time   20.83: real time   20.81
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.50

 eigenvalue-minimisations  :  9843
 total energy-change (2. order) : 0.1313232E-01  (-0.2518659E-02)
 number of electron     368.0000048 magnetization      22.0989301
 augmentation part      223.5066727 magnetization      20.9066515

 Broyden mixing:
  rms(total) = 0.12121E+00    rms(broyden)= 0.12117E+00
  rms(prec ) = 0.13734E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  6.8453  1.3608  0.8680  0.8680  0.7593  0.5532  0.2362  0.1920  0.0637  0.1324
  0.1324  0.0803  0.1110  0.0981  0.0981  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.36446018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.97700481
  PAW double counting   =     39984.05146276   -42410.23498875
  entropy T*S    EENTRO =        -2.27210444
  eigenvalues    EBANDS =      -311.34830895
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82275924 eV

  energy without entropy =      -81.55065481  energy(sigma->0) =      -82.68670703


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




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


    POTLOK:  cpu time   15.75: real time   15.74
    SETDIJ:  cpu time    0.20: real time    0.20
    EDDIAG:  cpu time    3.41: real time    3.40
  RMM-DIIS:  cpu time   21.40: real time   21.38
    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   42.52: real time   42.53

 eigenvalue-minimisations  : 10106
 total energy-change (2. order) : 0.1208927E-03  (-0.7618049E-03)
 number of electron     368.0000048 magnetization      22.1350774
 augmentation part      223.5009773 magnetization      20.9614355

 Broyden mixing:
  rms(total) = 0.10659E+00    rms(broyden)= 0.10657E+00
  rms(prec ) = 0.11965E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  7.0501  1.4915  1.0289  1.0289  0.8078  0.6039  0.5141  0.2355  0.0637  0.1324
  0.1324  0.1200  0.0803  0.1025  0.0934  0.0965  0.0965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.61035714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1081.99941153
  PAW double counting   =     39985.10578977   -42411.21163028
  entropy T*S    EENTRO =        -2.27252739
  eigenvalues    EBANDS =      -311.20196035
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82263835 eV

  energy without entropy =      -81.55011096  energy(sigma->0) =      -82.68637466


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




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


    POTLOK:  cpu time   15.42: real time   15.63
    SETDIJ:  cpu time    0.05: real time    0.05
    EDDIAG:  cpu time    3.43: real time    3.42
  RMM-DIIS:  cpu time   20.81: real time   20.79
    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   41.47: real time   41.68

 eigenvalue-minimisations  :  9842
 total energy-change (2. order) :-0.7349710E-03  (-0.7280825E-03)
 number of electron     368.0000048 magnetization      22.1435536
 augmentation part      223.5360276 magnetization      21.0303271

 Broyden mixing:
  rms(total) = 0.83720E-01    rms(broyden)= 0.83706E-01
  rms(prec ) = 0.91757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  7.0871  1.5097  1.0698  1.0698  0.8164  0.6104  0.5177  0.2353  0.1804  0.0637
  0.1327  0.1327  0.1202  0.0803  0.0997  0.0997  0.0939  0.0939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.24659911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.02674283
  PAW double counting   =     39988.01896102   -42413.47970020
  entropy T*S    EENTRO =        -2.26915331
  eigenvalues    EBANDS =      -312.24226006
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82337332 eV

  energy without entropy =      -81.55422001  energy(sigma->0) =      -82.68879667


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




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


    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    3.43
  RMM-DIIS:  cpu time   21.19: real time   21.17
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.86: real time   41.87

 eigenvalue-minimisations  : 10057
 total energy-change (2. order) : 0.1776131E-02  (-0.3212925E-03)
 number of electron     368.0000048 magnetization      22.1511986
 augmentation part      223.5393508 magnetization      21.0489319

 Broyden mixing:
  rms(total) = 0.47032E-01    rms(broyden)= 0.47020E-01
  rms(prec ) = 0.53682E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  7.1572  1.7024  1.0700  1.0700  1.0258  0.7279  0.6452  0.5248  0.2356  0.0637
  0.1326  0.1326  0.1236  0.0803  0.1112  0.0989  0.0989  0.0932  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.15941114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.03608167
  PAW double counting   =     39989.02072574   -42414.37575600
  entropy T*S    EENTRO =        -2.27071999
  eigenvalues    EBANDS =      -312.44115298
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82159719 eV

  energy without entropy =      -81.55087720  energy(sigma->0) =      -82.68623720


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




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


    POTLOK:  cpu time   15.45: real time   15.54
    SETDIJ:  cpu time    0.05: real time    0.05
    EDDIAG:  cpu time    3.42: real time    3.42
  RMM-DIIS:  cpu time   20.79: real time   20.77
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.35: real time    1.34
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   41.57: real time   41.68

 eigenvalue-minimisations  :  9845
 total energy-change (2. order) :-0.5594389E-03  (-0.1506195E-03)
 number of electron     368.0000048 magnetization      22.1500325
 augmentation part      223.5339306 magnetization      21.0614651

 Broyden mixing:
  rms(total) = 0.61690E-01    rms(broyden)= 0.61686E-01
  rms(prec ) = 0.70159E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  7.1713  1.7603  1.1204  1.0513  1.0513  0.7527  0.6391  0.5259  0.2356  0.0637
  0.1325  0.1325  0.1318  0.1208  0.0803  0.1070  0.0985  0.0985  0.0938  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.63893456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.05673805
  PAW double counting   =     39992.84198580   -42418.07284632
  entropy T*S    EENTRO =        -2.26868865
  eigenvalues    EBANDS =      -312.10904645
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82215663 eV

  energy without entropy =      -81.55346798  energy(sigma->0) =      -82.68781230


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




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


    POTLOK:  cpu time   15.46: real time   15.45
    SETDIJ:  cpu time    0.12: real time    0.12
    EDDIAG:  cpu time    5.05: real time    5.04
  RMM-DIIS:  cpu time   21.64: real time   21.63
    ORTHCH:  cpu time    0.55: real time    0.55
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   44.10: real time   44.10

 eigenvalue-minimisations  : 10086
 total energy-change (2. order) : 0.7518109E-03  (-0.7418312E-04)
 number of electron     368.0000048 magnetization      22.1448733
 augmentation part      223.5341571 magnetization      21.0579074

 Broyden mixing:
  rms(total) = 0.32006E-01    rms(broyden)= 0.32001E-01
  rms(prec ) = 0.39871E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  7.1716  1.8234  1.2627  1.0266  1.0266  0.7558  0.6514  0.6514  0.5041  0.2356
  0.0637  0.1327  0.1327  0.1246  0.0803  0.1132  0.1030  0.0980  0.0980  0.0930
  0.0930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.62642345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.05884170
  PAW double counting   =     39993.58701002   -42418.80083584
  entropy T*S    EENTRO =        -2.26906830
  eigenvalues    EBANDS =      -312.13956445
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82140482 eV

  energy without entropy =      -81.55233652  energy(sigma->0) =      -82.68687067


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




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


    POTLOK:  cpu time   15.40: real time   15.38
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.42: real time    3.42
  RMM-DIIS:  cpu time   20.91: real time   20.90
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.52: real time   41.53

 eigenvalue-minimisations  :  9934
 total energy-change (2. order) :-0.1783818E-04  (-0.2477684E-04)
 number of electron     368.0000048 magnetization      22.1413741
 augmentation part      223.5383493 magnetization      21.0528530

 Broyden mixing:
  rms(total) = 0.26560E-01    rms(broyden)= 0.26558E-01
  rms(prec ) = 0.30036E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  7.1721  1.9226  1.3444  1.0332  1.0332  0.7912  0.7364  0.6620  0.5135  0.2356
  0.0637  0.1325  0.1325  0.0803  0.1256  0.1163  0.1163  0.0993  0.0993  0.0934
  0.0934  0.0958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.55643979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.05278410
  PAW double counting   =     39994.34011641   -42419.53083722
  entropy T*S    EENTRO =        -2.26847576
  eigenvalues    EBANDS =      -312.22720590
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82142266 eV

  energy without entropy =      -81.55294690  energy(sigma->0) =      -82.68718478


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.27: real time    0.27
    EDDIAG:  cpu time    4.59: real time    4.59
  RMM-DIIS:  cpu time   25.68: real time   25.66
    ORTHCH:  cpu time    0.47: real time    0.47
       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   47.64: real time   47.65

 eigenvalue-minimisations  :  9930
 total energy-change (2. order) : 0.1353674E-03  (-0.1704139E-04)
 number of electron     368.0000048 magnetization      22.1381347
 augmentation part      223.5406158 magnetization      21.0484834

 Broyden mixing:
  rms(total) = 0.64737E-02    rms(broyden)= 0.64669E-02
  rms(prec ) = 0.71170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7521
  7.1755  1.9600  1.4087  1.0364  1.0364  0.8167  0.7082  0.7082  0.5241  0.4517
  0.2356  0.0637  0.1326  0.1326  0.1255  0.0803  0.1153  0.1075  0.0987  0.0987
  0.0931  0.0931  0.0958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.52850912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04953712
  PAW double counting   =     39994.89032654   -42420.06517320
  entropy T*S    EENTRO =        -2.26787813
  eigenvalues    EBANDS =      -312.26822602
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82128729 eV

  energy without entropy =      -81.55340916  energy(sigma->0) =      -82.68734823


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




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


    POTLOK:  cpu time   15.42: real time   15.42
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.48
  RMM-DIIS:  cpu time   21.17: real time   21.16
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.79: real time   41.89

 eigenvalue-minimisations  :  9973
 total energy-change (2. order) :-0.3718560E-04  (-0.6353435E-05)
 number of electron     368.0000048 magnetization      22.1330747
 augmentation part      223.5400176 magnetization      21.0433853

 Broyden mixing:
  rms(total) = 0.11815E-01    rms(broyden)= 0.11813E-01
  rms(prec ) = 0.12998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7528
  7.1830  2.0259  1.5319  1.0571  1.0571  0.9877  0.7563  0.7563  0.6212  0.5095
  0.2356  0.0637  0.1326  0.1326  0.1261  0.0803  0.1169  0.1123  0.1039  0.0987
  0.0987  0.0930  0.0930  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.53770928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04945048
  PAW double counting   =     39995.18124279   -42420.35765897
  entropy T*S    EENTRO =        -2.26784786
  eigenvalues    EBANDS =      -312.25743715
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82132448 eV

  energy without entropy =      -81.55347661  energy(sigma->0) =      -82.68740054


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




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


    POTLOK:  cpu time   15.37: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.42: real time    3.42
  RMM-DIIS:  cpu time   20.94: real time   20.93
    ORTHCH:  cpu time    0.48: 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   41.53: real time   41.54

 eigenvalue-minimisations  :  9908
 total energy-change (2. order) : 0.1897118E-04  (-0.3906333E-05)
 number of electron     368.0000048 magnetization      22.1316909
 augmentation part      223.5391097 magnetization      21.0418691

 Broyden mixing:
  rms(total) = 0.39956E-02    rms(broyden)= 0.39939E-02
  rms(prec ) = 0.44980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7376
  7.1858  2.0521  1.5642  1.0619  1.0619  1.0135  0.7689  0.7689  0.6194  0.5098
  0.2356  0.2516  0.0637  0.1326  0.1326  0.1263  0.0803  0.1185  0.1128  0.1027
  0.0985  0.0985  0.0932  0.0932  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.54136505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04953814
  PAW double counting   =     39995.56317565   -42420.74437589
  entropy T*S    EENTRO =        -2.26789807
  eigenvalues    EBANDS =      -312.24901580
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82130551 eV

  energy without entropy =      -81.55340744  energy(sigma->0) =      -82.68735647


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




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


    POTLOK:  cpu time   15.37: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.39: real time    3.39
  RMM-DIIS:  cpu time   21.62: real time   21.61
    ORTHCH:  cpu time    0.48: real time    0.48
       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   42.17: real time   42.18

 eigenvalue-minimisations  : 10190
 total energy-change (2. order) :-0.6305585E-05  (-0.9310184E-06)
 number of electron     368.0000048 magnetization      22.1274282
 augmentation part      223.5392140 magnetization      21.0374512

 Broyden mixing:
  rms(total) = 0.37440E-02    rms(broyden)= 0.37437E-02
  rms(prec ) = 0.41433E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7526
  7.1948  2.2421  1.7409  1.0564  1.0564  1.1103  0.9578  0.7522  0.6272  0.6272
  0.5081  0.2356  0.0637  0.1326  0.1326  0.1272  0.1220  0.0803  0.1137  0.1093
  0.1009  0.0985  0.0985  0.0931  0.0931  0.0930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.52905380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04909078
  PAW double counting   =     39995.62832186   -42420.81011141
  entropy T*S    EENTRO =        -2.26786663
  eigenvalues    EBANDS =      -312.26032813
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82131181 eV

  energy without entropy =      -81.55344518  energy(sigma->0) =      -82.68737849


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




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


    POTLOK:  cpu time   16.50: real time   16.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    4.01: real time    4.00
  RMM-DIIS:  cpu time   20.76: real time   20.74
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   43.06: real time   43.07

 eigenvalue-minimisations  :  9888
 total energy-change (2. order) :-0.2412037E-04  (-0.8571614E-06)
 number of electron     368.0000048 magnetization      22.1266722
 augmentation part      223.5396037 magnetization      21.0362451

 Broyden mixing:
  rms(total) = 0.27484E-02    rms(broyden)= 0.27478E-02
  rms(prec ) = 0.31181E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7354
  7.1964  2.2977  1.7594  1.0532  1.0532  1.1357  0.9729  0.7544  0.6342  0.6342
  0.5089  0.2356  0.1633  0.0637  0.1326  0.1326  0.1261  0.0803  0.1211  0.1153
  0.1078  0.0999  0.0984  0.0984  0.0932  0.0932  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.46391530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04779839
  PAW double counting   =     39995.79940403   -42420.98411566
  entropy T*S    EENTRO =        -2.26798762
  eigenvalues    EBANDS =      -312.32115530
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82133593 eV

  energy without entropy =      -81.55334832  energy(sigma->0) =      -82.68734212


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




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


    POTLOK:  cpu time   15.34: real time   15.33
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   23.12: real time   23.10
    ORTHCH:  cpu time    0.47: real time    0.47
       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   43.65: real time   43.68

 eigenvalue-minimisations  : 10194
 total energy-change (2. order) :-0.4710899E-05  (-0.2782752E-06)
 number of electron     368.0000048 magnetization      22.1252063
 augmentation part      223.5396808 magnetization      21.0347446

 Broyden mixing:
  rms(total) = 0.18342E-02    rms(broyden)= 0.18339E-02
  rms(prec ) = 0.21263E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7525
  7.2011  2.5428  1.7177  1.0514  1.0514  1.2197  1.1309  0.8778  0.6656  0.6656
  0.6369  0.5069  0.2356  0.0637  0.1326  0.1326  0.1277  0.1245  0.0803  0.1151
  0.1119  0.1037  0.0985  0.0985  0.0984  0.0932  0.0932  0.0929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.44687458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04757923
  PAW double counting   =     39995.81686937   -42421.00220789
  entropy T*S    EENTRO =        -2.26798758
  eigenvalues    EBANDS =      -312.33735471
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82134064 eV

  energy without entropy =      -81.55335307  energy(sigma->0) =      -82.68734685


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.12: real time    0.12
    EDDIAG:  cpu time    3.45: real time    3.44
  RMM-DIIS:  cpu time   20.92: real time   20.90
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.59: real time   41.60

 eigenvalue-minimisations  :  9931
 total energy-change (2. order) :-0.2834382E-04  (-0.4144621E-06)
 number of electron     368.0000048 magnetization      22.1248467
 augmentation part      223.5394129 magnetization      21.0347644

 Broyden mixing:
  rms(total) = 0.26137E-02    rms(broyden)= 0.26135E-02
  rms(prec ) = 0.31297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7362
  7.2018  2.5926  1.7323  1.0516  1.0516  1.2534  1.1595  0.8902  0.6721  0.6721
  0.6408  0.5073  0.2356  0.0637  0.1326  0.1326  0.1288  0.1288  0.1225  0.0803
  0.1155  0.1106  0.1014  0.0985  0.0985  0.0955  0.0933  0.0933  0.0926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.38709913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04777673
  PAW double counting   =     39995.80011921   -42420.98865728
  entropy T*S    EENTRO =        -2.26803092
  eigenvalues    EBANDS =      -312.39411312
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82136899 eV

  energy without entropy =      -81.55333807  energy(sigma->0) =      -82.68735353


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.15: real time    0.15
    EDDIAG:  cpu time    3.42: real time    3.42
  RMM-DIIS:  cpu time   21.46: real time   21.45
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   42.17: real time   42.20

 eigenvalue-minimisations  : 10229
 total energy-change (2. order) :-0.6866809E-05  (-0.1253569E-06)
 number of electron     368.0000048 magnetization      22.1229830
 augmentation part      223.5393959 magnetization      21.0329690

 Broyden mixing:
  rms(total) = 0.19293E-02    rms(broyden)= 0.19291E-02
  rms(prec ) = 0.24349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  7.2039  2.8175  1.9023  1.4646  1.0500  1.0500  1.1671  0.9081  0.8587  0.6768
  0.6217  0.6217  0.5057  0.2356  0.0637  0.1326  0.1326  0.1282  0.1248  0.0803
  0.1159  0.1122  0.1061  0.1004  0.0986  0.0986  0.0932  0.0932  0.0928  0.0949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.36874824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04772951
  PAW double counting   =     39995.78757712   -42420.97676614
  entropy T*S    EENTRO =        -2.26804729
  eigenvalues    EBANDS =      -312.41175633
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82137585 eV

  energy without entropy =      -81.55332856  energy(sigma->0) =      -82.68735221


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.44
  RMM-DIIS:  cpu time   20.88: real time   20.86
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.51: real time   41.51

 eigenvalue-minimisations  :  9827
 total energy-change (2. order) :-0.4556199E-04  (-0.6072068E-06)
 number of electron     368.0000048 magnetization      22.1223022
 augmentation part      223.5396307 magnetization      21.0324675

 Broyden mixing:
  rms(total) = 0.17921E-02    rms(broyden)= 0.17920E-02
  rms(prec ) = 0.20496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7517
  7.2048  2.9796  2.0168  1.5020  1.0500  1.0500  1.1760  0.9651  0.8791  0.6778
  0.6313  0.6313  0.5061  0.2356  0.0637  0.1326  0.1326  0.1310  0.1288  0.1247
  0.0803  0.1159  0.1124  0.1052  0.0988  0.0988  0.0990  0.0931  0.0931  0.0926
  0.0953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.26278064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04697800
  PAW double counting   =     39995.70523237   -42420.89664561
  entropy T*S    EENTRO =        -2.26802856
  eigenvalues    EBANDS =      -312.51481248
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82142141 eV

  energy without entropy =      -81.55339286  energy(sigma->0) =      -82.68740714


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




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


    POTLOK:  cpu time   15.39: real time   15.38
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.43
  RMM-DIIS:  cpu time   21.53: real time   21.51
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   42.15: real time   42.18

 eigenvalue-minimisations  : 10099
 total energy-change (2. order) :-0.1647841E-04  (-0.2025437E-06)
 number of electron     368.0000048 magnetization      22.1219381
 augmentation part      223.5397146 magnetization      21.0322408

 Broyden mixing:
  rms(total) = 0.83256E-03    rms(broyden)= 0.83236E-03
  rms(prec ) = 0.98524E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  7.2047  3.5166  2.2431  1.6916  1.2330  1.0469  1.0469  1.0204  0.9479  0.7700
  0.6382  0.6312  0.6116  0.5055  0.2356  0.0637  0.1326  0.1326  0.1284  0.1249
  0.0803  0.1171  0.1140  0.1111  0.1048  0.0986  0.0986  0.0995  0.0932  0.0932
  0.0926  0.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.21713530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04671808
  PAW double counting   =     39995.67322442   -42420.86548361
  entropy T*S    EENTRO =        -2.26802105
  eigenvalues    EBANDS =      -312.55937596
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82143789 eV

  energy without entropy =      -81.55341684  energy(sigma->0) =      -82.68742737


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




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


    POTLOK:  cpu time   15.47: real time   15.58
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.48: real time    3.48
  RMM-DIIS:  cpu time   20.72: real time   20.71
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.47: real time   41.60

 eigenvalue-minimisations  :  9839
 total energy-change (2. order) :-0.3492078E-04  (-0.5135807E-06)
 number of electron     368.0000048 magnetization      22.1217227
 augmentation part      223.5396478 magnetization      21.0324183

 Broyden mixing:
  rms(total) = 0.14482E-02    rms(broyden)= 0.14481E-02
  rms(prec ) = 0.16317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  7.2041  4.2122  2.3887  1.7703  1.2788  1.0476  1.0476  1.0579  0.9598  0.8031
  0.6425  0.6425  0.6177  0.5056  0.2356  0.0637  0.1326  0.1326  0.1308  0.1266
  0.1250  0.0803  0.1154  0.1119  0.1086  0.1027  0.0987  0.0987  0.0987  0.0931
  0.0931  0.0926  0.0949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.13189470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04682351
  PAW double counting   =     39995.63034928   -42420.82336252
  entropy T*S    EENTRO =        -2.26802706
  eigenvalues    EBANDS =      -312.64399684
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82147281 eV

  energy without entropy =      -81.55344575  energy(sigma->0) =      -82.68745928


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




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


    POTLOK:  cpu time   15.40: real time   15.39
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   20.94: real time   20.92
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   41.54: real time   41.54

 eigenvalue-minimisations  :  9919
 total energy-change (2. order) :-0.1383997E-04  (-0.2248721E-06)
 number of electron     368.0000048 magnetization      22.1215997
 augmentation part      223.5396175 magnetization      21.0324695

 Broyden mixing:
  rms(total) = 0.42721E-03    rms(broyden)= 0.42693E-03
  rms(prec ) = 0.49242E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  7.2032  4.8410  2.4941  1.7758  1.3347  1.0482  1.0482  0.9936  0.9936  0.8280
  0.6517  0.6517  0.6098  0.5057  0.4598  0.2356  0.0637  0.1326  0.1326  0.1283
  0.1251  0.0803  0.1183  0.1155  0.1118  0.1057  0.0985  0.0985  0.1000  0.1000
  0.0932  0.0932  0.0926  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.08967017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04681451
  PAW double counting   =     39995.61344482   -42420.80667007
  entropy T*S    EENTRO =        -2.26798572
  eigenvalues    EBANDS =      -312.68605553
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82148665 eV

  energy without entropy =      -81.55350093  energy(sigma->0) =      -82.68749379


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




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


    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    3.40
  RMM-DIIS:  cpu time   21.17: real time   21.15
    ORTHCH:  cpu time    0.48: real time    0.48
       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   41.74: real time   41.75

 eigenvalue-minimisations  : 10023
 total energy-change (2. order) :-0.5636910E-05  (-0.6913186E-07)
 number of electron     368.0000048 magnetization      22.1213137
 augmentation part      223.5396220 magnetization      21.0322382

 Broyden mixing:
  rms(total) = 0.71685E-03    rms(broyden)= 0.71678E-03
  rms(prec ) = 0.80604E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8376
  7.2011  5.8408  2.5918  1.8119  1.3794  1.0489  1.0489  1.0493  1.0493  0.9031
  0.7616  0.6503  0.6201  0.6201  0.5056  0.2356  0.0637  0.1326  0.1326  0.0803
  0.1284  0.1260  0.1237  0.1158  0.1134  0.1111  0.1049  0.0986  0.0986  0.0995
  0.0932  0.0932  0.0926  0.0942  0.0956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.06320858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04676600
  PAW double counting   =     39995.61452564   -42420.80768077
  entropy T*S    EENTRO =        -2.26799287
  eigenvalues    EBANDS =      -312.71253724
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82149229 eV

  energy without entropy =      -81.55349942  energy(sigma->0) =      -82.68749586


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




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


    POTLOK:  cpu time   17.01: real time   17.19
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.38: real time    3.38
  RMM-DIIS:  cpu time   20.79: real time   20.77
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   42.96: real time   43.17

 eigenvalue-minimisations  :  9898
 total energy-change (2. order) :-0.7235438E-05  (-0.1012763E-06)
 number of electron     368.0000048 magnetization      22.1212585
 augmentation part      223.5396433 magnetization      21.0322294

 Broyden mixing:
  rms(total) = 0.16916E-03    rms(broyden)= 0.16900E-03
  rms(prec ) = 0.19090E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8343
  7.2005  6.1303  2.6139  1.8235  1.3793  1.0487  1.0487  1.0600  1.0600  0.9062
  0.7684  0.6599  0.6188  0.6188  0.5058  0.3552  0.2356  0.0637  0.1326  0.1326
  0.0803  0.1284  0.1263  0.1247  0.1163  0.1134  0.1107  0.1049  0.0987  0.0987
  0.0994  0.0962  0.0932  0.0932  0.0926  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.02318011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04662706
  PAW double counting   =     39995.62610411   -42420.81918744
  entropy T*S    EENTRO =        -2.26798231
  eigenvalues    EBANDS =      -312.75251635
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82149953 eV

  energy without entropy =      -81.55351722  energy(sigma->0) =      -82.68750837


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




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


    POTLOK:  cpu time   15.36: real time   15.34
    SETDIJ:  cpu time    0.17: real time    0.17
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   19.47: real time   19.45
    ORTHCH:  cpu time    0.53: real time    0.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   40.22: real time   40.22

 eigenvalue-minimisations  :  9221
 total energy-change (2. order) :-0.1185152E-05  (-0.8998701E-08)
 number of electron     368.0000048 magnetization      22.1211443
 augmentation part      223.5396427 magnetization      21.0321239

 Broyden mixing:
  rms(total) = 0.30049E-03    rms(broyden)= 0.30045E-03
  rms(prec ) = 0.33382E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8536
  7.1970  6.7201  2.6687  1.8775  1.4463  1.0482  1.0482  1.1557  1.0535  1.0535
  0.8487  0.7479  0.6256  0.6256  0.6227  0.5055  0.2356  0.0637  0.1326  0.1326
  0.1282  0.1271  0.1248  0.0803  0.1163  0.1140  0.1112  0.1056  0.1026  0.0986
  0.0986  0.0995  0.0956  0.0932  0.0932  0.0926  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.01430342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04660982
  PAW double counting   =     39995.63396098   -42420.82698845
  entropy T*S    EENTRO =        -2.26798210
  eigenvalues    EBANDS =      -312.76143307
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150071 eV

  energy without entropy =      -81.55351861  energy(sigma->0) =      -82.68750966


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




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


    POTLOK:  cpu time   15.45: real time   15.54
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   18.77: real time   18.76
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.30: real time    1.30
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   39.48: real time   39.58

 eigenvalue-minimisations  :  8803
 total energy-change (2. order) :-0.2694243E-05  (-0.1427028E-07)
 number of electron     368.0000048 magnetization      22.1211155
 augmentation part      223.5396238 magnetization      21.0321113

 Broyden mixing:
  rms(total) = 0.11679E-03    rms(broyden)= 0.11672E-03
  rms(prec ) = 0.13339E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8409
  7.1965  6.7695  2.6848  1.8856  1.4945  1.0482  1.0482  1.1755  1.0534  1.0534
  0.8469  0.7541  0.6252  0.6252  0.6252  0.5056  0.2356  0.2232  0.0637  0.1326
  0.1326  0.1289  0.1273  0.1247  0.0803  0.1166  0.1140  0.1111  0.1052  0.0986
  0.0986  0.1015  0.0995  0.0932  0.0932  0.0926  0.0954  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.99255469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04658702
  PAW double counting   =     39995.66004524   -42420.85288660
  entropy T*S    EENTRO =        -2.26798038
  eigenvalues    EBANDS =      -312.78334951
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150341 eV

  energy without entropy =      -81.55352302  energy(sigma->0) =      -82.68751321


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.49: real time    3.49
  RMM-DIIS:  cpu time   14.75: real time   14.74
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   35.41: real time   35.41

 eigenvalue-minimisations  :  6714
 total energy-change (2. order) :-0.7061826E-06  (-0.1920856E-08)
 number of electron     368.0000048 magnetization      22.1209830
 augmentation part      223.5396206 magnetization      21.0319778

 Broyden mixing:
  rms(total) = 0.11626E-03    rms(broyden)= 0.11624E-03
  rms(prec ) = 0.13164E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8567
  7.2022  6.9380  2.7763  1.8204  1.8204  1.0483  1.0483  1.1640  1.1232  1.1232
  0.9563  0.8613  0.7041  0.6222  0.6222  0.6251  0.5055  0.2356  0.0637  0.1326
  0.1326  0.0803  0.1286  0.1274  0.1249  0.1169  0.1154  0.1122  0.1117  0.1050
  0.0986  0.0986  0.1004  0.0992  0.0932  0.0932  0.0926  0.0955  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.98774454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04657771
  PAW double counting   =     39995.66584272   -42420.85863697
  entropy T*S    EENTRO =        -2.26798306
  eigenvalues    EBANDS =      -312.78819549
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150411 eV

  energy without entropy =      -81.55352105  energy(sigma->0) =      -82.68751258


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




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


    POTLOK:  cpu time   15.37: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.56
  RMM-DIIS:  cpu time   16.41: real time   16.39
    ORTHCH:  cpu time    0.47: real time    0.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   37.00: real time   37.15

 eigenvalue-minimisations  :  7559
 total energy-change (2. order) :-0.2891822E-05  (-0.1142136E-07)
 number of electron     368.0000048 magnetization      22.1209779
 augmentation part      223.5396119 magnetization      21.0319668

 Broyden mixing:
  rms(total) = 0.42128E-04    rms(broyden)= 0.42094E-04
  rms(prec ) = 0.54599E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8561
  7.2030  6.9785  2.8133  1.9793  1.8035  1.0483  1.0483  1.2134  1.1083  1.0484
  1.0484  0.8761  0.7215  0.6290  0.6290  0.6076  0.5058  0.5286  0.2356  0.0637
  0.1326  0.1326  0.1287  0.1275  0.1248  0.0803  0.1170  0.1163  0.1129  0.1109
  0.1050  0.0986  0.0986  0.1002  0.0991  0.0932  0.0932  0.0926  0.0954  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.96919037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04652845
  PAW double counting   =     39995.68689108   -42420.87951480
  entropy T*S    EENTRO =        -2.26798601
  eigenvalues    EBANDS =      -312.80687088
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150700 eV

  energy without entropy =      -81.55352099  energy(sigma->0) =      -82.68751400


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




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


    POTLOK:  cpu time   15.33: real time   15.32
    SETDIJ:  cpu time    0.35: real time    0.35
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   14.65: real time   14.76
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   35.52: real time   35.64

 eigenvalue-minimisations  :  6671
 total energy-change (2. order) :-0.7576382E-06  (-0.2002235E-08)
 number of electron     368.0000048 magnetization      22.1209719
 augmentation part      223.5396157 magnetization      21.0319641

 Broyden mixing:
  rms(total) = 0.89109E-04    rms(broyden)= 0.89101E-04
  rms(prec ) = 0.10138E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8567
  7.2070  7.0202  2.8726  2.2337  1.7819  1.3751  1.0482  1.0482  1.1251  1.0374
  1.0374  0.9219  0.7938  0.6761  0.6517  0.6149  0.6149  0.5056  0.2356  0.0637
  0.1326  0.1326  0.0803  0.1287  0.1275  0.1248  0.1183  0.1162  0.1134  0.1109
  0.1070  0.1047  0.0986  0.0986  0.0999  0.0991  0.0932  0.0932  0.0926  0.0936
  0.0954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.96308544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04651923
  PAW double counting   =     39995.69207303   -42420.88459249
  entropy T*S    EENTRO =        -2.26798581
  eigenvalues    EBANDS =      -312.81307179
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150776 eV

  energy without entropy =      -81.55352196  energy(sigma->0) =      -82.68751486


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




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


    POTLOK:  cpu time   15.39: real time   15.37
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.44: real time    3.43
  RMM-DIIS:  cpu time   14.65: real time   14.63
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   35.29: real time   35.40

 eigenvalue-minimisations  :  6684
 total energy-change (2. order) :-0.8317438E-06  (-0.2658453E-08)
 number of electron     368.0000048 magnetization      22.1209656
 augmentation part      223.5396198 magnetization      21.0319607

 Broyden mixing:
  rms(total) = 0.31512E-04    rms(broyden)= 0.31497E-04
  rms(prec ) = 0.39232E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8444
  7.2086  7.0258  2.8967  2.2678  1.7917  1.3821  1.0482  1.0482  1.1319  1.0387
  1.0387  0.9352  0.7995  0.6875  0.6460  0.6157  0.6157  0.5056  0.2356  0.2258
  0.0637  0.1326  0.1326  0.1287  0.1275  0.1248  0.0803  0.1165  0.1165  0.1127
  0.1111  0.1049  0.0926  0.0932  0.0932  0.0936  0.0986  0.0986  0.0954  0.0992
  0.1005  0.1022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.95475031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04650693
  PAW double counting   =     39995.69825417   -42420.89064938
  entropy T*S    EENTRO =        -2.26798577
  eigenvalues    EBANDS =      -312.82151975
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150859 eV

  energy without entropy =      -81.55352283  energy(sigma->0) =      -82.68751571


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   14.04: real time   14.03
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.02: real time    0.02
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   34.67: real time   34.70

 eigenvalue-minimisations  :  6389
 total energy-change (2. order) :-0.2134038E-06  (-0.4304373E-09)
 number of electron     368.0000048 magnetization      22.1209354
 augmentation part      223.5396203 magnetization      21.0319310

 Broyden mixing:
  rms(total) = 0.40664E-04    rms(broyden)= 0.40659E-04
  rms(prec ) = 0.48025E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8481
  7.2124  7.0268  2.9957  2.3411  1.8454  1.3690  1.0483  1.0483  1.2179  1.0406
  1.0406  1.0139  0.8326  0.7586  0.6427  0.6427  0.6091  0.6091  0.5056  0.2356
  0.0637  0.1326  0.1326  0.0803  0.1287  0.1275  0.1249  0.1217  0.1164  0.1156
  0.1125  0.1110  0.1050  0.0987  0.0987  0.1003  0.0991  0.0932  0.0932  0.0926
  0.0954  0.0936  0.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.95137681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04650087
  PAW double counting   =     39995.69939666   -42420.89177908
  entropy T*S    EENTRO =        -2.26798560
  eigenvalues    EBANDS =      -312.82490036
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150881 eV

  energy without entropy =      -81.55352321  energy(sigma->0) =      -82.68751601


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




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


    POTLOK:  cpu time   15.46: real time   15.45
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.48: real time    3.48
  RMM-DIIS:  cpu time   14.36: real time   14.35
    ORTHCH:  cpu time    0.48: real time    0.48
       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   35.12: real time   35.14

 eigenvalue-minimisations  :  6547
 total energy-change (2. order) :-0.5702314E-06  (-0.2136798E-08)
 number of electron     368.0000048 magnetization      22.1209286
 augmentation part      223.5396233 magnetization      21.0319227

 Broyden mixing:
  rms(total) = 0.31477E-04    rms(broyden)= 0.31472E-04
  rms(prec ) = 0.36952E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8371
  7.2144  7.0293  3.0226  2.3725  1.8643  1.3825  1.0483  1.0483  1.2034  1.0498
  1.0498  1.0387  0.8529  0.7678  0.6488  0.6488  0.6098  0.6098  0.5056  0.2356
  0.2007  0.0637  0.1326  0.1326  0.0803  0.1287  0.1275  0.1248  0.1172  0.1172
  0.1161  0.1130  0.1109  0.1050  0.0986  0.0986  0.1002  0.0992  0.0954  0.0932
  0.0932  0.0926  0.0936  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.93770981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04647408
  PAW double counting   =     39995.70220982   -42420.89458577
  entropy T*S    EENTRO =        -2.26798572
  eigenvalues    EBANDS =      -312.83854750
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150938 eV

  energy without entropy =      -81.55352366  energy(sigma->0) =      -82.68751652


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




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


    POTLOK:  cpu time   15.34: real time   15.33
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.46: real time    3.47
  RMM-DIIS:  cpu time   14.05: real time   14.04
    ORTHCH:  cpu time    0.48: real time    0.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   34.66: real time   34.71

 eigenvalue-minimisations  :  6322
 total energy-change (2. order) :-0.1238877E-06  (-0.3486346E-09)
 number of electron     368.0000048 magnetization      22.1209444
 augmentation part      223.5396250 magnetization      21.0319383

 Broyden mixing:
  rms(total) = 0.31268E-04    rms(broyden)= 0.31264E-04
  rms(prec ) = 0.35964E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  7.1515  6.7094  3.0244  2.4182  1.6154  1.5957  1.0482  1.0482  1.0203  1.0203
  0.7256  0.7256  0.6484  0.5260  0.6095  0.2135  0.1387  0.1387  0.0836  0.1290
  0.1272  0.1249  0.1247  0.1164  0.1164  0.1179  0.1143  0.1143  0.1103  0.1060
  0.1060  0.0991  0.0991  0.0998  0.0998  0.0952  0.0924  0.0928  0.0933  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.93346538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04646574
  PAW double counting   =     39995.70273973   -42420.89512084
  entropy T*S    EENTRO =        -2.26798532
  eigenvalues    EBANDS =      -312.84277895
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150950 eV

  energy without entropy =      -81.55352418  energy(sigma->0) =      -82.68751684


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




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


    POTLOK:  cpu time   15.94: real time   15.92
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.42: real time    3.42
  RMM-DIIS:  cpu time   13.94: real time   13.93
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.24
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   35.11: real time   35.30

 eigenvalue-minimisations  :  6362
 total energy-change (2. order) :-0.2627130E-06  (-0.1287576E-08)
 number of electron     368.0000048 magnetization      22.1209426
 augmentation part      223.5396248 magnetization      21.0319368

 Broyden mixing:
  rms(total) = 0.35545E-04    rms(broyden)= 0.35541E-04
  rms(prec ) = 0.40093E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  7.1550  6.7090  3.1110  2.4429  1.6981  1.6100  1.0621  1.0621  1.0275  1.0275
  0.7322  0.7322  0.6535  0.5271  0.6118  0.2128  0.1472  0.1365  0.1365  0.0835
  0.1289  0.1272  0.1249  0.1108  0.1108  0.1214  0.1176  0.1176  0.1154  0.1108
  0.1083  0.1039  0.0987  0.0987  0.1000  0.0995  0.0920  0.0953  0.0928  0.0933
  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.92135181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04645552
  PAW double counting   =     39995.70284270   -42420.89523992
  entropy T*S    EENTRO =        -2.26798538
  eigenvalues    EBANDS =      -312.85486638
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150976 eV

  energy without entropy =      -81.55352438  energy(sigma->0) =      -82.68751707


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




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


    POTLOK:  cpu time   15.37: 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   13.94: real time   13.93
    ORTHCH:  cpu time    0.48: real time    0.48
       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   34.54: real time   34.61

 eigenvalue-minimisations  :  6268
 total energy-change (2. order) :-0.4976027E-07  (-0.2181390E-09)
 number of electron     368.0000048 magnetization      22.1209412
 augmentation part      223.5396251 magnetization      21.0319343

 Broyden mixing:
  rms(total) = 0.17009E-04    rms(broyden)= 0.17004E-04
  rms(prec ) = 0.20653E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8419
  7.1654  6.7085  3.7766  2.5416  2.1128  1.5947  1.0898  1.0898  1.0787  1.0787
  0.9344  0.7224  0.7224  0.5320  0.6336  0.6236  0.2142  0.1386  0.1386  0.0836
  0.1139  0.1139  0.1291  0.1286  0.1272  0.1248  0.1181  0.1158  0.1158  0.1136
  0.1110  0.1054  0.0912  0.1000  0.1000  0.0990  0.0990  0.0963  0.0928  0.0933
  0.0939  0.0951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.91794223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04645112
  PAW double counting   =     39995.70279010   -42420.89520316
  entropy T*S    EENTRO =        -2.26798520
  eigenvalues    EBANDS =      -312.85825597
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150981 eV

  energy without entropy =      -81.55352462  energy(sigma->0) =      -82.68751722


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.53: real time    3.53
  RMM-DIIS:  cpu time   13.51: real time   13.50
    ORTHCH:  cpu time    0.48: real time    0.48
       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   34.21: real time   34.21

 eigenvalue-minimisations  :  5891
 total energy-change (2. order) :-0.1138105E-06  (-0.7109165E-09)
 number of electron     368.0000048 magnetization      22.1209426
 augmentation part      223.5396252 magnetization      21.0319326

 Broyden mixing:
  rms(total) = 0.12916E-04    rms(broyden)= 0.12914E-04
  rms(prec ) = 0.14359E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8382
  7.1665  6.7091  4.0755  2.5820  2.1778  1.5948  1.1012  1.1012  1.0770  1.0770
  0.9780  0.7243  0.7243  0.6394  0.6218  0.5318  0.2282  0.1961  0.1387  0.1387
  0.0836  0.1289  0.1276  0.1274  0.1248  0.1142  0.1142  0.1180  0.1159  0.1159
  0.1133  0.1109  0.1053  0.0911  0.0999  0.0999  0.0991  0.0991  0.0928  0.0933
  0.0939  0.0959  0.0952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.90815166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04643544
  PAW double counting   =     39995.70118514   -42420.89366532
  entropy T*S    EENTRO =        -2.26798527
  eigenvalues    EBANDS =      -312.86796377
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150993 eV

  energy without entropy =      -81.55352465  energy(sigma->0) =      -82.68751729


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




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


    POTLOK:  cpu time   15.33: real time   15.32
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.45: real time    3.45
  RMM-DIIS:  cpu time   13.47: real time   13.46
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.24
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   34.08: real time   34.10

 eigenvalue-minimisations  :  5273
 total energy-change (2. order) :-0.1064473E-07  (-0.6023415E-10)
 number of electron     368.0000048 magnetization      22.1209481
 augmentation part      223.5396260 magnetization      21.0319378

 Broyden mixing:
  rms(total) = 0.10393E-04    rms(broyden)= 0.10392E-04
  rms(prec ) = 0.11543E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8778
  7.1732  6.7105  5.4733  2.6899  2.2810  1.6337  1.3889  1.0606  1.0606  1.0361
  1.0361  0.8157  0.7142  0.7142  0.5308  0.6311  0.6023  0.2121  0.1385  0.1385
  0.0836  0.1145  0.1145  0.1295  0.1289  0.1270  0.1248  0.1203  0.1203  0.1154
  0.1154  0.1126  0.1110  0.1053  0.0911  0.0999  0.0999  0.0991  0.0991  0.0928
  0.0933  0.0939  0.0958  0.0952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.90689526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04643344
  PAW double counting   =     39995.70088725   -42420.89337514
  entropy T*S    EENTRO =        -2.26798531
  eigenvalues    EBANDS =      -312.86921044
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150994 eV

  energy without entropy =      -81.55352462  energy(sigma->0) =      -82.68751728


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




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


    POTLOK:  cpu time   15.48: real time   15.47
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   12.42: real time   12.41
    ORTHCH:  cpu time    0.47: real time    0.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   33.18: real time   33.22

 eigenvalue-minimisations  :  3754
 total energy-change (2. order) :-0.2130400E-07  (-0.7384621E-10)
 number of electron     368.0000048 magnetization      22.1209432
 augmentation part      223.5396271 magnetization      21.0319328

 Broyden mixing:
  rms(total) = 0.54753E-05    rms(broyden)= 0.54743E-05
  rms(prec ) = 0.62754E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7356
  6.8933  5.4643  2.7133  2.0353  1.8990  1.4261  1.0420  1.0420  0.8684  0.6789
  0.6412  0.6412  0.5443  0.3560  0.2762  0.2396  0.1901  0.1292  0.1285  0.1265
  0.1249  0.1208  0.1208  0.1201  0.1165  0.1129  0.1092  0.1087  0.0934  0.0934
  0.1015  0.1015  0.0908  0.1001  0.0990  0.0933  0.0933  0.0944  0.0963  0.0963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.90371281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04642815
  PAW double counting   =     39995.70007002   -42420.89257166
  entropy T*S    EENTRO =        -2.26798523
  eigenvalues    EBANDS =      -312.87237394
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150996 eV

  energy without entropy =      -81.55352473  energy(sigma->0) =      -82.68751734


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   12.13: real time   12.12
    ORTHCH:  cpu time    0.47: real time    0.47
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   31.41: real time   31.44

 eigenvalue-minimisations  :  2946
 total energy-change (2. order) :-0.9604264E-09  (-0.8474771E-11)
 number of electron     368.0000048 magnetization      22.1209432
 augmentation part      223.5396271 magnetization      21.0319328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133606.90331982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1082.04642718
  PAW double counting   =     39995.70000391   -42420.89250101
  entropy T*S    EENTRO =        -2.26798541
  eigenvalues    EBANDS =      -312.87277032
  atomic energy  EATOM  =     39182.37167544
  ---------------------------------------------------
  free energy    TOTEN  =       -83.82150996 eV

  energy without entropy =      -81.55352454  energy(sigma->0) =      -82.68751725


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




 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 -89.9073       2 -89.9073       3 -89.8944       4 -89.8924       5 -90.2370
       6 -89.8924       7 -89.8967       8 -89.8921       9 -89.8921      10 -90.1298
      11 -90.1298      12 -90.1584      13 -90.1482      14 -90.1402      15 -90.1482
      16 -90.1437      17 -90.1523      18 -90.1523      19 -90.1558      20 -90.1558
      21 -90.1545      22 -90.1565      23 -90.1450      24 -90.1565      25 -90.1540
      26 -90.1522      27 -90.1522      28 -89.9083      29 -89.9083      30 -89.9246
      31 -89.9082      32 -89.9113      33 -89.9082      34 -89.9083      35 -89.9108
      36 -89.9108      37 -53.3813      38 -37.6343      39 -37.4990      40 -37.4989
      41 -37.9024
 
 
 
 E-fermi :   1.2942     XC(G=0):  -7.0788     alpha+bet : -7.0676


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7031      1.00000
      2      -6.9373      1.00000
      3      -6.0314      1.00000
      4      -5.3937      1.00000
      5      -4.6464      1.00000
      6      -4.4880      1.00000
      7      -3.9040      1.00000
      8      -3.8698      1.00000
      9      -3.8684      1.00000
     10      -3.8669      1.00000
     11      -3.8660      1.00000
     12      -3.8653      1.00000
     13      -3.6714      1.00000
     14      -3.2887      1.00000
     15      -3.2007      1.00000
     16      -3.1927      1.00000
     17      -3.1873      1.00000
     18      -3.1864      1.00000
     19      -3.1860      1.00000
     20      -3.0244      1.00000
     21      -2.5842      1.00000
     22      -2.5715      1.00000
     23      -2.5593      1.00000
     24      -2.5572      1.00000
     25      -2.5546      1.00000
     26      -2.4518      1.00000
     27      -2.3183      1.00000
     28      -2.3079      1.00000
     29      -2.3060      1.00000
     30      -2.3056      1.00000
     31      -2.3026      1.00000
     32      -2.2941      1.00000
     33      -2.0907      1.00000
     34      -2.0864      1.00000
     35      -2.0854      1.00000
     36      -2.0821      1.00000
     37      -2.0775      1.00000
     38      -2.0760      1.00000
     39      -2.0716      1.00000
     40      -2.0631      1.00000
     41      -2.0613      1.00000
     42      -2.0507      1.00000
     43      -2.0083      1.00000
     44      -2.0043      1.00000
     45      -1.9070      1.00000
     46      -1.9064      1.00000
     47      -1.9030      1.00000
     48      -1.9008      1.00000
     49      -1.7967      1.00000
     50      -1.7757      1.00000
     51      -1.7478      1.00000
     52      -1.7348      1.00000
     53      -1.7332      1.00000
     54      -1.7260      1.00000
     55      -1.7239      1.00000
     56      -1.6925      1.00000
     57      -1.6415      1.00000
     58      -1.6230      1.00000
     59      -1.2934      1.00000
     60      -1.2590      1.00000
     61      -1.2560      1.00000
     62      -1.2560      1.00000
     63      -1.2515      1.00000
     64      -1.2223      1.00000
     65      -1.2009      1.00000
     66      -1.1887      1.00000
     67      -1.1851      1.00000
     68      -1.1780      1.00000
     69      -1.1593      1.00000
     70      -1.1110      1.00000
     71      -1.1085      1.00000
     72      -1.1052      1.00000
     73      -1.1045      1.00000
     74      -1.0998      1.00000
     75      -1.0723      1.00000
     76      -1.0343      1.00000
     77      -0.9468      1.00000
     78      -0.9465      1.00000
     79      -0.9319      1.00000
     80      -0.9252      1.00000
     81      -0.9245      1.00000
     82      -0.8442      1.00000
     83      -0.8429      1.00000
     84      -0.8403      1.00000
     85      -0.8398      1.00000
     86      -0.8389      1.00000
     87      -0.8095      1.00000
     88      -0.7838      1.00000
     89      -0.7822      1.00000
     90      -0.7770      1.00000
     91      -0.7381      1.00000
     92      -0.7362      1.00000
     93      -0.7326      1.00000
     94      -0.7318      1.00000
     95      -0.7296      1.00000
     96      -0.7262      1.00000
     97      -0.7191      1.00000
     98      -0.7109      1.00000
     99      -0.6924      1.00000
    100      -0.6909      1.00000
    101      -0.6797      1.00000
    102      -0.6752      1.00000
    103      -0.6726      1.00000
    104      -0.6629      1.00000
    105      -0.6598      1.00000
    106      -0.5898      1.00000
    107      -0.5733      1.00000
    108      -0.5701      1.00000
    109      -0.5600      1.00000
    110      -0.5578      1.00000
    111      -0.4557      1.00000
    112      -0.3640      1.00000
    113      -0.2998      1.00000
    114      -0.2997      1.00000
    115      -0.2883      1.00000
    116      -0.2844      1.00000
    117      -0.2698      1.00000
    118      -0.2619      1.00000
    119      -0.2496      1.00000
    120      -0.2421      1.00000
    121      -0.2408      1.00000
    122      -0.2408      1.00000
    123      -0.2341      1.00000
    124      -0.1240      1.00000
    125      -0.1076      1.00000
    126      -0.1049      1.00000
    127      -0.0499      1.00000
    128      -0.0437      1.00000
    129      -0.0397      1.00000
    130      -0.0333      1.00000
    131       0.0332      1.00000
    132       0.0654      1.00000
    133       0.0658      1.00000
    134       0.0908      0.99999
    135       0.0923      0.99999
    136       0.0961      0.99999
    137       0.0962      0.99999
    138       0.1599      0.99999
    139       0.1681      0.99999
    140       0.1744      0.99999
    141       0.1752      0.99999
    142       0.1780      0.99999
    143       0.1801      0.99999
    144       0.2005      0.99998
    145       0.2023      0.99998
    146       0.2775      0.99996
    147       0.2806      0.99996
    148       0.2820      0.99996
    149       0.2886      0.99996
    150       0.2919      0.99996
    151       0.3417      0.99993
    152       0.3616      0.99991
    153       0.3628      0.99991
    154       0.3639      0.99991
    155       0.3647      0.99991
    156       0.3674      0.99991
    157       0.3694      0.99990
    158       0.4177      0.99984
    159       0.4311      0.99982
    160       0.4485      0.99979
    161       0.4579      0.99977
    162       0.4649      0.99975
    163       0.4716      0.99973
    164       0.4720      0.99973
    165       0.4760      0.99972
    166       0.4854      0.99969
    167       0.5007      0.99964
    168       0.5022      0.99964
    169       0.5078      0.99962
    170       0.5084      0.99961
    171       0.5117      0.99960
    172       0.5136      0.99959
    173       0.5159      0.99958
    174       0.5198      0.99957
    175       0.5231      0.99955
    176       0.5237      0.99955
    177       0.5467      0.99943
    178       0.5508      0.99941
    179       0.5517      0.99940
    180       0.5765      0.99924
    181       0.5780      0.99923
    182       0.5811      0.99920
    183       0.5834      0.99918
    184       0.5846      0.99917
    185       0.5865      0.99916
    186       0.5886      0.99914
    187       0.5891      0.99913
    188       0.5906      0.99912
    189       0.5918      0.99911
    190       0.5918      0.99911
    191       0.5988      0.99905
    192       0.7072      0.99719
    193       0.7126      0.99703
    194       0.7385      0.99615
    195       0.7463      0.99584
    196       0.7496      0.99570
    197       0.7505      0.99566
    198       0.7510      0.99564
    199       0.7602      0.99523
    200       1.1224      0.84786
    201       1.7019      0.01668
    202       1.8626      0.00339
    203       1.9635      0.00124
    204       1.9746      0.00111
    205       1.9848      0.00100
    206       1.9982      0.00087
    207       2.7286      0.00000
    208       3.9760      0.00000
    209       4.2779      0.00000
    210       4.3307      0.00000
    211       4.3430      0.00000
    212       4.3957      0.00000
    213       4.7420      0.00000
    214       5.1662      0.00000
    215       5.3912      0.00000
    216       5.7560      0.00000
    217       6.1356      0.00000
    218       6.1426      0.00000
    219       6.3265      0.00000
    220       6.3712      0.00000
    221       6.3725      0.00000
    222       6.4286      0.00000
    223       6.4801      0.00000
    224       6.6148      0.00000
    225       6.6535      0.00000
    226       6.7653      0.00000
    227       6.8833      0.00000
    228       7.0290      0.00000
    229       7.0972      0.00000
    230       7.1231      0.00000
    231       7.1410      0.00000
    232       7.3053      0.00000
    233       7.5263      0.00000
    234       7.6068      0.00000
    235       7.9592      0.00000
    236       8.0184      0.00000
    237       8.0693      0.00000
    238       8.0766      0.00000
    239       8.1511      0.00000
    240       8.2588      0.00000
    241       8.3231      0.00000
    242       8.6776      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7024      1.00000
      2      -6.7162      1.00000
      3      -5.9717      1.00000
      4      -5.2698      1.00000
      5      -4.9506      1.00000
      6      -4.6537      1.00000
      7      -4.4847      1.00000
      8      -4.2500      1.00000
      9      -4.1883      1.00000
     10      -3.8459      1.00000
     11      -3.6010      1.00000
     12      -3.3532      1.00000
     13      -3.3260      1.00000
     14      -3.3194      1.00000
     15      -3.2475      1.00000
     16      -3.1923      1.00000
     17      -3.0728      1.00000
     18      -2.9539      1.00000
     19      -2.9201      1.00000
     20      -2.8938      1.00000
     21      -2.6519      1.00000
     22      -2.5775      1.00000
     23      -2.5008      1.00000
     24      -2.4870      1.00000
     25      -2.4778      1.00000
     26      -2.4704      1.00000
     27      -2.3957      1.00000
     28      -2.3370      1.00000
     29      -2.3322      1.00000
     30      -2.3303      1.00000
     31      -2.3296      1.00000
     32      -2.3107      1.00000
     33      -2.3079      1.00000
     34      -2.2908      1.00000
     35      -2.2583      1.00000
     36      -2.1622      1.00000
     37      -2.1621      1.00000
     38      -2.0900      1.00000
     39      -2.0886      1.00000
     40      -2.0736      1.00000
     41      -2.0632      1.00000
     42      -1.9930      1.00000
     43      -1.9868      1.00000
     44      -1.9149      1.00000
     45      -1.8894      1.00000
     46      -1.8873      1.00000
     47      -1.8436      1.00000
     48      -1.8164      1.00000
     49      -1.8134      1.00000
     50      -1.8037      1.00000
     51      -1.7824      1.00000
     52      -1.6815      1.00000
     53      -1.6807      1.00000
     54      -1.6537      1.00000
     55      -1.6257      1.00000
     56      -1.6146      1.00000
     57      -1.5968      1.00000
     58      -1.4878      1.00000
     59      -1.4789      1.00000
     60      -1.4686      1.00000
     61      -1.4432      1.00000
     62      -1.3104      1.00000
     63      -1.3026      1.00000
     64      -1.2840      1.00000
     65      -1.2546      1.00000
     66      -1.2390      1.00000
     67      -1.2083      1.00000
     68      -1.1827      1.00000
     69      -1.1813      1.00000
     70      -1.1738      1.00000
     71      -1.1687      1.00000
     72      -1.1523      1.00000
     73      -1.0876      1.00000
     74      -1.0523      1.00000
     75      -1.0455      1.00000
     76      -1.0230      1.00000
     77      -0.9988      1.00000
     78      -0.9779      1.00000
     79      -0.9133      1.00000
     80      -0.9069      1.00000
     81      -0.8989      1.00000
     82      -0.8742      1.00000
     83      -0.8652      1.00000
     84      -0.8564      1.00000
     85      -0.8474      1.00000
     86      -0.8355      1.00000
     87      -0.8304      1.00000
     88      -0.8135      1.00000
     89      -0.8057      1.00000
     90      -0.7947      1.00000
     91      -0.7921      1.00000
     92      -0.7742      1.00000
     93      -0.7710      1.00000
     94      -0.7645      1.00000
     95      -0.7588      1.00000
     96      -0.7365      1.00000
     97      -0.7196      1.00000
     98      -0.7074      1.00000
     99      -0.6871      1.00000
    100      -0.6842      1.00000
    101      -0.6619      1.00000
    102      -0.6514      1.00000
    103      -0.6497      1.00000
    104      -0.6274      1.00000
    105      -0.6221      1.00000
    106      -0.6157      1.00000
    107      -0.6053      1.00000
    108      -0.5889      1.00000
    109      -0.5789      1.00000
    110      -0.5713      1.00000
    111      -0.5658      1.00000
    112      -0.5529      1.00000
    113      -0.5392      1.00000
    114      -0.5061      1.00000
    115      -0.4906      1.00000
    116      -0.4271      1.00000
    117      -0.3624      1.00000
    118      -0.2826      1.00000
    119      -0.2694      1.00000
    120      -0.2676      1.00000
    121      -0.2488      1.00000
    122      -0.2352      1.00000
    123      -0.2118      1.00000
    124      -0.2063      1.00000
    125      -0.1970      1.00000
    126      -0.1926      1.00000
    127      -0.1904      1.00000
    128      -0.1871      1.00000
    129      -0.1226      1.00000
    130      -0.0978      1.00000
    131      -0.0759      1.00000
    132      -0.0296      1.00000
    133       0.0020      1.00000
    134       0.0047      1.00000
    135       0.0106      1.00000
    136       0.0170      1.00000
    137       0.0856      0.99999
    138       0.0906      0.99999
    139       0.1075      0.99999
    140       0.1207      0.99999
    141       0.1274      0.99999
    142       0.1514      0.99999
    143       0.1865      0.99998
    144       0.1970      0.99998
    145       0.2157      0.99998
    146       0.2215      0.99998
    147       0.2291      0.99998
    148       0.2368      0.99997
    149       0.2427      0.99997
    150       0.2607      0.99997
    151       0.2906      0.99996
    152       0.2944      0.99995
    153       0.3098      0.99995
    154       0.3345      0.99993
    155       0.3384      0.99993
    156       0.3414      0.99993
    157       0.3473      0.99992
    158       0.3556      0.99992
    159       0.3790      0.99989
    160       0.3832      0.99989
    161       0.4239      0.99983
    162       0.4390      0.99981
    163       0.4764      0.99972
    164       0.5023      0.99964
    165       0.5254      0.99954
    166       0.5294      0.99952
    167       0.5364      0.99949
    168       0.5479      0.99943
    169       0.5485      0.99942
    170       0.5531      0.99940
    171       0.5828      0.99919
    172       0.5910      0.99912
    173       0.6083      0.99895
    174       0.6086      0.99895
    175       0.6146      0.99888
    176       0.6155      0.99887
    177       0.6258      0.99875
    178       0.6373      0.99860
    179       0.6384      0.99858
    180       0.6393      0.99857
    181       0.6445      0.99849
    182       0.6621      0.99820
    183       0.6773      0.99791
    184       0.7062      0.99721
    185       0.7144      0.99698
    186       0.7179      0.99687
    187       0.7256      0.99662
    188       0.7284      0.99652
    189       0.7368      0.99622
    190       0.7398      0.99610
    191       0.8068      0.99242
    192       0.8375      0.98972
    193       0.8531      0.98800
    194       1.0878      0.88729
    195       1.1264      0.84256
    196       1.1434      0.81871
    197       1.2368      0.63971
    198       1.4121      0.23517
    199       1.4615      0.15795
    200       1.5342      0.08315
    201       1.7348      0.01205
    202       1.7395      0.01151
    203       2.0093      0.00078
    204       2.4426      0.00001
    205       2.8237      0.00000
    206       2.8296      0.00000
    207       3.0635      0.00000
    208       3.3471      0.00000
    209       3.9135      0.00000
    210       3.9676      0.00000
    211       4.1083      0.00000
    212       4.1312      0.00000
    213       4.6634      0.00000
    214       4.8834      0.00000
    215       4.9835      0.00000
    216       5.1086      0.00000
    217       5.1327      0.00000
    218       5.1801      0.00000
    219       5.3403      0.00000
    220       5.5960      0.00000
    221       5.7879      0.00000
    222       6.0139      0.00000
    223       6.0661      0.00000
    224       6.2203      0.00000
    225       6.6771      0.00000
    226       6.7663      0.00000
    227       6.7986      0.00000
    228       7.1494      0.00000
    229       7.1986      0.00000
    230       7.2494      0.00000
    231       7.4037      0.00000
    232       7.5603      0.00000
    233       7.6551      0.00000
    234       7.7257      0.00000
    235       7.9094      0.00000
    236       8.0200      0.00000
    237       8.0545      0.00000
    238       8.1111      0.00000
    239       8.1726      0.00000
    240       8.3106      0.00000
    241       8.4059      0.00000
    242       8.5197      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7016      1.00000
      2      -6.2248      1.00000
      3      -5.9957      1.00000
      4      -5.7258      1.00000
      5      -4.8733      1.00000
      6      -4.6632      1.00000
      7      -4.6521      1.00000
      8      -4.4613      1.00000
      9      -4.3815      1.00000
     10      -4.1348      1.00000
     11      -3.4044      1.00000
     12      -3.3625      1.00000
     13      -3.2071      1.00000
     14      -3.0518      1.00000
     15      -3.0180      1.00000
     16      -2.9266      1.00000
     17      -2.7658      1.00000
     18      -2.7610      1.00000
     19      -2.7597      1.00000
     20      -2.7571      1.00000
     21      -2.7138      1.00000
     22      -2.6686      1.00000
     23      -2.6134      1.00000
     24      -2.6110      1.00000
     25      -2.6107      1.00000
     26      -2.6017      1.00000
     27      -2.5544      1.00000
     28      -2.4626      1.00000
     29      -2.4076      1.00000
     30      -2.3820      1.00000
     31      -2.3429      1.00000
     32      -2.2849      1.00000
     33      -2.2807      1.00000
     34      -2.2755      1.00000
     35      -2.2551      1.00000
     36      -2.2381      1.00000
     37      -2.2372      1.00000
     38      -2.2309      1.00000
     39      -2.2151      1.00000
     40      -2.0084      1.00000
     41      -2.0052      1.00000
     42      -1.9651      1.00000
     43      -1.9430      1.00000
     44      -1.9374      1.00000
     45      -1.9289      1.00000
     46      -1.8843      1.00000
     47      -1.8319      1.00000
     48      -1.7973      1.00000
     49      -1.7747      1.00000
     50      -1.7670      1.00000
     51      -1.7600      1.00000
     52      -1.7595      1.00000
     53      -1.6422      1.00000
     54      -1.6156      1.00000
     55      -1.5164      1.00000
     56      -1.5074      1.00000
     57      -1.5056      1.00000
     58      -1.4902      1.00000
     59      -1.4575      1.00000
     60      -1.4554      1.00000
     61      -1.4540      1.00000
     62      -1.4305      1.00000
     63      -1.3898      1.00000
     64      -1.3427      1.00000
     65      -1.2774      1.00000
     66      -1.2452      1.00000
     67      -1.2401      1.00000
     68      -1.2326      1.00000
     69      -1.2263      1.00000
     70      -1.2146      1.00000
     71      -1.1563      1.00000
     72      -1.1541      1.00000
     73      -1.1513      1.00000
     74      -1.1182      1.00000
     75      -1.1179      1.00000
     76      -1.1052      1.00000
     77      -1.0905      1.00000
     78      -1.0556      1.00000
     79      -1.0399      1.00000
     80      -1.0356      1.00000
     81      -1.0339      1.00000
     82      -1.0054      1.00000
     83      -0.9493      1.00000
     84      -0.9371      1.00000
     85      -0.9124      1.00000
     86      -0.8977      1.00000
     87      -0.8852      1.00000
     88      -0.8703      1.00000
     89      -0.8598      1.00000
     90      -0.8389      1.00000
     91      -0.8354      1.00000
     92      -0.7923      1.00000
     93      -0.7824      1.00000
     94      -0.7774      1.00000
     95      -0.7633      1.00000
     96      -0.7194      1.00000
     97      -0.7182      1.00000
     98      -0.6690      1.00000
     99      -0.6502      1.00000
    100      -0.6456      1.00000
    101      -0.6350      1.00000
    102      -0.6337      1.00000
    103      -0.6275      1.00000
    104      -0.6019      1.00000
    105      -0.5887      1.00000
    106      -0.5878      1.00000
    107      -0.5696      1.00000
    108      -0.5637      1.00000
    109      -0.5039      1.00000
    110      -0.4762      1.00000
    111      -0.4646      1.00000
    112      -0.4222      1.00000
    113      -0.4212      1.00000
    114      -0.4196      1.00000
    115      -0.4129      1.00000
    116      -0.4107      1.00000
    117      -0.3613      1.00000
    118      -0.3492      1.00000
    119      -0.3386      1.00000
    120      -0.3215      1.00000
    121      -0.3191      1.00000
    122      -0.3147      1.00000
    123      -0.2819      1.00000
    124      -0.2766      1.00000
    125      -0.2759      1.00000
    126      -0.2618      1.00000
    127      -0.2553      1.00000
    128      -0.2510      1.00000
    129      -0.2083      1.00000
    130      -0.1942      1.00000
    131      -0.1884      1.00000
    132      -0.1683      1.00000
    133      -0.1478      1.00000
    134      -0.1472      1.00000
    135      -0.1442      1.00000
    136      -0.0438      1.00000
    137      -0.0378      1.00000
    138      -0.0295      1.00000
    139       0.0540      1.00000
    140       0.0556      1.00000
    141       0.0927      0.99999
    142       0.1405      0.99999
    143       0.1869      0.99998
    144       0.1986      0.99998
    145       0.2074      0.99998
    146       0.2215      0.99998
    147       0.2263      0.99998
    148       0.2362      0.99997
    149       0.2753      0.99996
    150       0.2778      0.99996
    151       0.2797      0.99996
    152       0.2839      0.99996
    153       0.3124      0.99995
    154       0.3172      0.99994
    155       0.3484      0.99992
    156       0.3585      0.99991
    157       0.3639      0.99991
    158       0.3657      0.99991
    159       0.3723      0.99990
    160       0.3767      0.99990
    161       0.3789      0.99989
    162       0.4122      0.99985
    163       0.4738      0.99973
    164       0.5060      0.99962
    165       0.5378      0.99948
    166       0.5508      0.99941
    167       0.5585      0.99936
    168       0.5854      0.99917
    169       0.5859      0.99916
    170       0.5875      0.99915
    171       0.5923      0.99911
    172       0.5980      0.99905
    173       0.6145      0.99888
    174       0.6300      0.99870
    175       0.6326      0.99866
    176       0.6415      0.99854
    177       0.6515      0.99838
    178       0.6894      0.99764
    179       0.7073      0.99718
    180       0.7146      0.99697
    181       0.7170      0.99690
    182       0.7175      0.99688
    183       0.7219      0.99674
    184       0.7247      0.99665
    185       0.7303      0.99645
    186       0.7343      0.99631
    187       0.7813      0.99411
    188       0.7898      0.99359
    189       0.8014      0.99281
    190       0.8018      0.99278
    191       0.8075      0.99236
    192       0.9154      0.97787
    193       0.9319      0.97399
    194       1.1662      0.78246
    195       1.7034      0.01643
    196       1.8246      0.00495
    197       2.0910      0.00035
    198       2.1380      0.00022
    199       2.3194      0.00004
    200       2.3689      0.00002
    201       2.3780      0.00002
    202       2.3790      0.00002
    203       2.5364      0.00000
    204       2.7621      0.00000
    205       2.9651      0.00000
    206       2.9729      0.00000
    207       3.0165      0.00000
    208       3.1855      0.00000
    209       3.5335      0.00000
    210       3.6068      0.00000
    211       3.6625      0.00000
    212       3.7862      0.00000
    213       3.9236      0.00000
    214       4.0128      0.00000
    215       4.1918      0.00000
    216       4.3015      0.00000
    217       4.3327      0.00000
    218       4.6007      0.00000
    219       5.4564      0.00000
    220       5.7020      0.00000
    221       5.8272      0.00000
    222       5.8518      0.00000
    223       6.1195      0.00000
    224       6.1738      0.00000
    225       6.2121      0.00000
    226       6.2293      0.00000
    227       6.2467      0.00000
    228       6.4409      0.00000
    229       7.0189      0.00000
    230       7.0810      0.00000
    231       7.3480      0.00000
    232       7.4851      0.00000
    233       7.7216      0.00000
    234       7.7952      0.00000
    235       7.9075      0.00000
    236       7.9315      0.00000
    237       7.9729      0.00000
    238       8.0441      0.00000
    239       8.1484      0.00000
    240       8.2504      0.00000
    241       8.3184      0.00000
    242       8.3275      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7025      1.00000
      2      -6.7151      1.00000
      3      -5.9648      1.00000
      4      -5.2747      1.00000
      5      -4.9764      1.00000
      6      -4.6461      1.00000
      7      -4.4556      1.00000
      8      -4.2513      1.00000
      9      -4.2183      1.00000
     10      -3.8351      1.00000
     11      -3.5666      1.00000
     12      -3.3559      1.00000
     13      -3.3268      1.00000
     14      -3.3212      1.00000
     15      -3.2795      1.00000
     16      -3.1871      1.00000
     17      -3.0751      1.00000
     18      -2.9471      1.00000
     19      -2.9243      1.00000
     20      -2.9026      1.00000
     21      -2.6345      1.00000
     22      -2.5542      1.00000
     23      -2.5136      1.00000
     24      -2.4889      1.00000
     25      -2.4779      1.00000
     26      -2.4682      1.00000
     27      -2.4150      1.00000
     28      -2.3384      1.00000
     29      -2.3323      1.00000
     30      -2.3312      1.00000
     31      -2.3294      1.00000
     32      -2.3125      1.00000
     33      -2.3080      1.00000
     34      -2.2854      1.00000
     35      -2.2388      1.00000
     36      -2.1650      1.00000
     37      -2.1597      1.00000
     38      -2.0930      1.00000
     39      -2.0865      1.00000
     40      -2.0768      1.00000
     41      -2.0668      1.00000
     42      -1.9897      1.00000
     43      -1.9858      1.00000
     44      -1.9196      1.00000
     45      -1.8977      1.00000
     46      -1.8858      1.00000
     47      -1.8516      1.00000
     48      -1.8250      1.00000
     49      -1.8110      1.00000
     50      -1.8052      1.00000
     51      -1.7818      1.00000
     52      -1.6828      1.00000
     53      -1.6810      1.00000
     54      -1.6375      1.00000
     55      -1.6261      1.00000
     56      -1.6160      1.00000
     57      -1.5909      1.00000
     58      -1.4934      1.00000
     59      -1.4721      1.00000
     60      -1.4639      1.00000
     61      -1.4443      1.00000
     62      -1.3205      1.00000
     63      -1.3035      1.00000
     64      -1.2800      1.00000
     65      -1.2503      1.00000
     66      -1.2439      1.00000
     67      -1.2166      1.00000
     68      -1.1888      1.00000
     69      -1.1803      1.00000
     70      -1.1740      1.00000
     71      -1.1672      1.00000
     72      -1.1515      1.00000
     73      -1.0807      1.00000
     74      -1.0509      1.00000
     75      -1.0383      1.00000
     76      -1.0231      1.00000
     77      -1.0043      1.00000
     78      -0.9710      1.00000
     79      -0.9108      1.00000
     80      -0.9053      1.00000
     81      -0.8987      1.00000
     82      -0.8791      1.00000
     83      -0.8657      1.00000
     84      -0.8589      1.00000
     85      -0.8467      1.00000
     86      -0.8397      1.00000
     87      -0.8264      1.00000
     88      -0.8136      1.00000
     89      -0.8078      1.00000
     90      -0.7952      1.00000
     91      -0.7888      1.00000
     92      -0.7812      1.00000
     93      -0.7715      1.00000
     94      -0.7682      1.00000
     95      -0.7609      1.00000
     96      -0.7459      1.00000
     97      -0.7152      1.00000
     98      -0.7068      1.00000
     99      -0.6857      1.00000
    100      -0.6819      1.00000
    101      -0.6642      1.00000
    102      -0.6548      1.00000
    103      -0.6444      1.00000
    104      -0.6345      1.00000
    105      -0.6222      1.00000
    106      -0.6138      1.00000
    107      -0.5993      1.00000
    108      -0.5853      1.00000
    109      -0.5818      1.00000
    110      -0.5745      1.00000
    111      -0.5610      1.00000
    112      -0.5534      1.00000
    113      -0.5432      1.00000
    114      -0.5086      1.00000
    115      -0.4903      1.00000
    116      -0.4328      1.00000
    117      -0.3364      1.00000
    118      -0.2870      1.00000
    119      -0.2754      1.00000
    120      -0.2721      1.00000
    121      -0.2542      1.00000
    122      -0.2292      1.00000
    123      -0.2094      1.00000
    124      -0.2003      1.00000
    125      -0.1968      1.00000
    126      -0.1932      1.00000
    127      -0.1879      1.00000
    128      -0.1837      1.00000
    129      -0.1222      1.00000
    130      -0.0998      1.00000
    131      -0.0728      1.00000
    132      -0.0088      1.00000
    133       0.0025      1.00000
    134       0.0061      1.00000
    135       0.0110      1.00000
    136       0.0192      1.00000
    137       0.0832      0.99999
    138       0.0914      0.99999
    139       0.1041      0.99999
    140       0.1188      0.99999
    141       0.1323      0.99999
    142       0.1507      0.99999
    143       0.1920      0.99998
    144       0.1939      0.99998
    145       0.2063      0.99998
    146       0.2163      0.99998
    147       0.2248      0.99998
    148       0.2342      0.99998
    149       0.2378      0.99997
    150       0.2585      0.99997
    151       0.2888      0.99996
    152       0.2918      0.99996
    153       0.3099      0.99995
    154       0.3301      0.99994
    155       0.3383      0.99993
    156       0.3390      0.99993
    157       0.3469      0.99992
    158       0.3552      0.99992
    159       0.3790      0.99989
    160       0.3868      0.99989
    161       0.4243      0.99983
    162       0.4367      0.99981
    163       0.4755      0.99972
    164       0.5142      0.99959
    165       0.5219      0.99956
    166       0.5286      0.99953
    167       0.5325      0.99951
    168       0.5400      0.99947
    169       0.5513      0.99941
    170       0.5526      0.99940
    171       0.5827      0.99919
    172       0.5970      0.99906
    173       0.6045      0.99899
    174       0.6075      0.99896
    175       0.6147      0.99888
    176       0.6150      0.99888
    177       0.6249      0.99876
    178       0.6362      0.99861
    179       0.6381      0.99859
    180       0.6395      0.99857
    181       0.6440      0.99850
    182       0.6667      0.99812
    183       0.6753      0.99795
    184       0.7033      0.99729
    185       0.7120      0.99705
    186       0.7185      0.99685
    187       0.7242      0.99666
    188       0.7293      0.99649
    189       0.7332      0.99635
    190       0.7404      0.99608
    191       0.8066      0.99243
    192       0.8353      0.98994
    193       0.8753      0.98506
    194       1.0474      0.92183
    195       1.1408      0.82263
    196       1.1475      0.81254
    197       1.2530      0.60152
    198       1.4254      0.21210
    199       1.4476      0.17746
    200       1.5307      0.08586
    201       1.6936      0.01809
    202       1.7580      0.00958
    203       2.0141      0.00075
    204       2.4594      0.00001
    205       2.7242      0.00000
    206       2.9388      0.00000
    207       3.1059      0.00000
    208       3.3248      0.00000
    209       3.8105      0.00000
    210       4.0773      0.00000
    211       4.1021      0.00000
    212       4.1612      0.00000
    213       4.6385      0.00000
    214       4.8808      0.00000
    215       4.9774      0.00000
    216       5.0739      0.00000
    217       5.1421      0.00000
    218       5.1961      0.00000
    219       5.3979      0.00000
    220       5.5943      0.00000
    221       5.8380      0.00000
    222       5.9969      0.00000
    223       6.0137      0.00000
    224       6.2212      0.00000
    225       6.6692      0.00000
    226       6.7350      0.00000
    227       6.7948      0.00000
    228       6.9104      0.00000
    229       7.2379      0.00000
    230       7.3784      0.00000
    231       7.4414      0.00000
    232       7.5238      0.00000
    233       7.7106      0.00000
    234       7.7605      0.00000
    235       7.8622      0.00000
    236       8.0279      0.00000
    237       8.0650      0.00000
    238       8.1031      0.00000
    239       8.1724      0.00000
    240       8.2660      0.00000
    241       8.3640      0.00000
    242       8.5659      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7018      1.00000
      2      -6.3146      1.00000
      3      -5.9076      1.00000
      4      -5.3638      1.00000
      5      -5.3112      1.00000
      6      -4.9437      1.00000
      7      -4.6606      1.00000
      8      -4.4612      1.00000
      9      -4.1566      1.00000
     10      -3.9006      1.00000
     11      -3.3718      1.00000
     12      -3.3668      1.00000
     13      -3.2548      1.00000
     14      -2.9697      1.00000
     15      -2.9626      1.00000
     16      -2.8434      1.00000
     17      -2.8396      1.00000
     18      -2.8371      1.00000
     19      -2.8075      1.00000
     20      -2.8038      1.00000
     21      -2.7897      1.00000
     22      -2.6718      1.00000
     23      -2.6197      1.00000
     24      -2.6085      1.00000
     25      -2.6039      1.00000
     26      -2.4757      1.00000
     27      -2.4646      1.00000
     28      -2.4368      1.00000
     29      -2.4134      1.00000
     30      -2.4002      1.00000
     31      -2.3796      1.00000
     32      -2.3660      1.00000
     33      -2.3356      1.00000
     34      -2.3095      1.00000
     35      -2.3004      1.00000
     36      -2.2672      1.00000
     37      -2.2550      1.00000
     38      -2.2204      1.00000
     39      -2.1377      1.00000
     40      -2.0737      1.00000
     41      -2.0675      1.00000
     42      -2.0303      1.00000
     43      -1.9430      1.00000
     44      -1.9229      1.00000
     45      -1.9017      1.00000
     46      -1.8936      1.00000
     47      -1.8177      1.00000
     48      -1.7757      1.00000
     49      -1.7611      1.00000
     50      -1.7120      1.00000
     51      -1.6884      1.00000
     52      -1.6824      1.00000
     53      -1.6715      1.00000
     54      -1.6195      1.00000
     55      -1.5458      1.00000
     56      -1.5198      1.00000
     57      -1.5044      1.00000
     58      -1.4946      1.00000
     59      -1.4905      1.00000
     60      -1.4669      1.00000
     61      -1.3973      1.00000
     62      -1.3889      1.00000
     63      -1.3747      1.00000
     64      -1.3468      1.00000
     65      -1.3036      1.00000
     66      -1.2976      1.00000
     67      -1.2856      1.00000
     68      -1.2643      1.00000
     69      -1.2493      1.00000
     70      -1.2069      1.00000
     71      -1.1731      1.00000
     72      -1.1178      1.00000
     73      -1.0661      1.00000
     74      -1.0638      1.00000
     75      -1.0561      1.00000
     76      -1.0514      1.00000
     77      -1.0470      1.00000
     78      -1.0114      1.00000
     79      -1.0104      1.00000
     80      -1.0067      1.00000
     81      -0.9989      1.00000
     82      -0.9845      1.00000
     83      -0.9458      1.00000
     84      -0.9234      1.00000
     85      -0.9037      1.00000
     86      -0.8869      1.00000
     87      -0.8775      1.00000
     88      -0.8691      1.00000
     89      -0.8651      1.00000
     90      -0.8415      1.00000
     91      -0.8152      1.00000
     92      -0.8058      1.00000
     93      -0.7950      1.00000
     94      -0.7665      1.00000
     95      -0.7630      1.00000
     96      -0.7457      1.00000
     97      -0.7348      1.00000
     98      -0.7311      1.00000
     99      -0.7094      1.00000
    100      -0.7036      1.00000
    101      -0.6899      1.00000
    102      -0.6810      1.00000
    103      -0.6694      1.00000
    104      -0.6616      1.00000
    105      -0.6589      1.00000
    106      -0.6499      1.00000
    107      -0.6135      1.00000
    108      -0.6093      1.00000
    109      -0.5984      1.00000
    110      -0.5401      1.00000
    111      -0.5299      1.00000
    112      -0.5210      1.00000
    113      -0.5053      1.00000
    114      -0.4461      1.00000
    115      -0.4191      1.00000
    116      -0.4040      1.00000
    117      -0.3885      1.00000
    118      -0.3329      1.00000
    119      -0.3102      1.00000
    120      -0.2623      1.00000
    121      -0.2497      1.00000
    122      -0.2429      1.00000
    123      -0.2372      1.00000
    124      -0.2255      1.00000
    125      -0.2220      1.00000
    126      -0.2163      1.00000
    127      -0.2131      1.00000
    128      -0.2015      1.00000
    129      -0.1771      1.00000
    130      -0.1709      1.00000
    131      -0.1377      1.00000
    132      -0.0969      1.00000
    133      -0.0887      1.00000
    134      -0.0804      1.00000
    135      -0.0613      1.00000
    136      -0.0511      1.00000
    137      -0.0212      1.00000
    138       0.0130      1.00000
    139       0.0618      1.00000
    140       0.0766      0.99999
    141       0.0936      0.99999
    142       0.1313      0.99999
    143       0.1527      0.99999
    144       0.1714      0.99999
    145       0.1849      0.99998
    146       0.1897      0.99998
    147       0.1937      0.99998
    148       0.2145      0.99998
    149       0.2189      0.99998
    150       0.2296      0.99998
    151       0.2492      0.99997
    152       0.2652      0.99997
    153       0.2807      0.99996
    154       0.2853      0.99996
    155       0.3007      0.99995
    156       0.3137      0.99994
    157       0.3169      0.99994
    158       0.3655      0.99991
    159       0.3745      0.99990
    160       0.3859      0.99989
    161       0.4275      0.99983
    162       0.4444      0.99980
    163       0.4806      0.99971
    164       0.4888      0.99968
    165       0.5266      0.99954
    166       0.5524      0.99940
    167       0.5658      0.99931
    168       0.5859      0.99916
    169       0.5899      0.99913
    170       0.6016      0.99902
    171       0.6254      0.99876
    172       0.6320      0.99867
    173       0.6405      0.99855
    174       0.6429      0.99852
    175       0.6437      0.99851
    176       0.6476      0.99845
    177       0.6494      0.99842
    178       0.6523      0.99837
    179       0.6537      0.99835
    180       0.6701      0.99806
    181       0.6985      0.99742
    182       0.7152      0.99695
    183       0.7202      0.99680
    184       0.7289      0.99651
    185       0.7500      0.99569
    186       0.7567      0.99539
    187       0.7589      0.99529
    188       0.7966      0.99314
    189       0.8159      0.99170
    190       0.8233      0.99106
    191       0.9114      0.97871
    192       1.0862      0.88892
    193       1.2603      0.58401
    194       1.2700      0.56019
    195       1.3538      0.35515
    196       1.5234      0.09177
    197       1.5985      0.04551
    198       2.0860      0.00036
    199       2.2144      0.00010
    200       2.2717      0.00006
    201       2.4006      0.00002
    202       2.6532      0.00000
    203       2.7932      0.00000
    204       2.8092      0.00000
    205       2.8985      0.00000
    206       2.9742      0.00000
    207       2.9869      0.00000
    208       3.1055      0.00000
    209       3.4250      0.00000
    210       3.6544      0.00000
    211       3.8299      0.00000
    212       3.9902      0.00000
    213       4.2448      0.00000
    214       4.3641      0.00000
    215       4.4609      0.00000
    216       4.6085      0.00000
    217       4.7987      0.00000
    218       4.9363      0.00000
    219       4.9949      0.00000
    220       5.0382      0.00000
    221       5.2311      0.00000
    222       5.3229      0.00000
    223       5.5395      0.00000
    224       6.0068      0.00000
    225       6.2365      0.00000
    226       6.4014      0.00000
    227       6.5066      0.00000
    228       6.7862      0.00000
    229       6.8529      0.00000
    230       6.8743      0.00000
    231       7.2449      0.00000
    232       7.3643      0.00000
    233       7.4301      0.00000
    234       7.4850      0.00000
    235       7.7093      0.00000
    236       7.7969      0.00000
    237       7.9592      0.00000
    238       8.1840      0.00000
    239       8.3229      0.00000
    240       8.4155      0.00000
    241       8.5583      0.00000
    242       8.6660      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7018      1.00000
      2      -6.3146      1.00000
      3      -5.9076      1.00000
      4      -5.3638      1.00000
      5      -5.3112      1.00000
      6      -4.9437      1.00000
      7      -4.6606      1.00000
      8      -4.4612      1.00000
      9      -4.1566      1.00000
     10      -3.9006      1.00000
     11      -3.3718      1.00000
     12      -3.3668      1.00000
     13      -3.2548      1.00000
     14      -2.9697      1.00000
     15      -2.9626      1.00000
     16      -2.8434      1.00000
     17      -2.8396      1.00000
     18      -2.8371      1.00000
     19      -2.8075      1.00000
     20      -2.8038      1.00000
     21      -2.7897      1.00000
     22      -2.6718      1.00000
     23      -2.6197      1.00000
     24      -2.6085      1.00000
     25      -2.6039      1.00000
     26      -2.4757      1.00000
     27      -2.4646      1.00000
     28      -2.4368      1.00000
     29      -2.4134      1.00000
     30      -2.4002      1.00000
     31      -2.3796      1.00000
     32      -2.3660      1.00000
     33      -2.3356      1.00000
     34      -2.3095      1.00000
     35      -2.3004      1.00000
     36      -2.2671      1.00000
     37      -2.2550      1.00000
     38      -2.2203      1.00000
     39      -2.1377      1.00000
     40      -2.0737      1.00000
     41      -2.0675      1.00000
     42      -2.0304      1.00000
     43      -1.9430      1.00000
     44      -1.9229      1.00000
     45      -1.9017      1.00000
     46      -1.8936      1.00000
     47      -1.8177      1.00000
     48      -1.7757      1.00000
     49      -1.7611      1.00000
     50      -1.7120      1.00000
     51      -1.6884      1.00000
     52      -1.6824      1.00000
     53      -1.6715      1.00000
     54      -1.6195      1.00000
     55      -1.5458      1.00000
     56      -1.5197      1.00000
     57      -1.5044      1.00000
     58      -1.4946      1.00000
     59      -1.4905      1.00000
     60      -1.4669      1.00000
     61      -1.3973      1.00000
     62      -1.3889      1.00000
     63      -1.3747      1.00000
     64      -1.3468      1.00000
     65      -1.3036      1.00000
     66      -1.2976      1.00000
     67      -1.2856      1.00000
     68      -1.2643      1.00000
     69      -1.2493      1.00000
     70      -1.2069      1.00000
     71      -1.1731      1.00000
     72      -1.1178      1.00000
     73      -1.0661      1.00000
     74      -1.0638      1.00000
     75      -1.0561      1.00000
     76      -1.0514      1.00000
     77      -1.0470      1.00000
     78      -1.0115      1.00000
     79      -1.0104      1.00000
     80      -1.0067      1.00000
     81      -0.9989      1.00000
     82      -0.9845      1.00000
     83      -0.9458      1.00000
     84      -0.9234      1.00000
     85      -0.9037      1.00000
     86      -0.8869      1.00000
     87      -0.8775      1.00000
     88      -0.8691      1.00000
     89      -0.8651      1.00000
     90      -0.8415      1.00000
     91      -0.8152      1.00000
     92      -0.8058      1.00000
     93      -0.7950      1.00000
     94      -0.7665      1.00000
     95      -0.7630      1.00000
     96      -0.7458      1.00000
     97      -0.7348      1.00000
     98      -0.7311      1.00000
     99      -0.7094      1.00000
    100      -0.7036      1.00000
    101      -0.6899      1.00000
    102      -0.6810      1.00000
    103      -0.6694      1.00000
    104      -0.6616      1.00000
    105      -0.6589      1.00000
    106      -0.6499      1.00000
    107      -0.6135      1.00000
    108      -0.6093      1.00000
    109      -0.5984      1.00000
    110      -0.5401      1.00000
    111      -0.5299      1.00000
    112      -0.5210      1.00000
    113      -0.5053      1.00000
    114      -0.4461      1.00000
    115      -0.4191      1.00000
    116      -0.4040      1.00000
    117      -0.3885      1.00000
    118      -0.3329      1.00000
    119      -0.3102      1.00000
    120      -0.2623      1.00000
    121      -0.2497      1.00000
    122      -0.2429      1.00000
    123      -0.2372      1.00000
    124      -0.2255      1.00000
    125      -0.2220      1.00000
    126      -0.2163      1.00000
    127      -0.2130      1.00000
    128      -0.2015      1.00000
    129      -0.1771      1.00000
    130      -0.1709      1.00000
    131      -0.1377      1.00000
    132      -0.0969      1.00000
    133      -0.0887      1.00000
    134      -0.0804      1.00000
    135      -0.0613      1.00000
    136      -0.0511      1.00000
    137      -0.0212      1.00000
    138       0.0130      1.00000
    139       0.0618      1.00000
    140       0.0766      0.99999
    141       0.0936      0.99999
    142       0.1313      0.99999
    143       0.1527      0.99999
    144       0.1714      0.99999
    145       0.1849      0.99998
    146       0.1897      0.99998
    147       0.1937      0.99998
    148       0.2145      0.99998
    149       0.2189      0.99998
    150       0.2296      0.99998
    151       0.2492      0.99997
    152       0.2652      0.99997
    153       0.2807      0.99996
    154       0.2853      0.99996
    155       0.3007      0.99995
    156       0.3137      0.99994
    157       0.3169      0.99994
    158       0.3655      0.99991
    159       0.3745      0.99990
    160       0.3859      0.99989
    161       0.4275      0.99983
    162       0.4444      0.99980
    163       0.4806      0.99971
    164       0.4888      0.99968
    165       0.5266      0.99954
    166       0.5524      0.99940
    167       0.5658      0.99931
    168       0.5859      0.99916
    169       0.5899      0.99913
    170       0.6016      0.99902
    171       0.6254      0.99876
    172       0.6320      0.99867
    173       0.6405      0.99855
    174       0.6429      0.99852
    175       0.6437      0.99851
    176       0.6476      0.99845
    177       0.6494      0.99842
    178       0.6523      0.99837
    179       0.6537      0.99835
    180       0.6701      0.99806
    181       0.6985      0.99742
    182       0.7152      0.99695
    183       0.7202      0.99680
    184       0.7289      0.99651
    185       0.7500      0.99569
    186       0.7567      0.99539
    187       0.7589      0.99529
    188       0.7966      0.99314
    189       0.8159      0.99170
    190       0.8233      0.99106
    191       0.9114      0.97871
    192       1.0862      0.88892
    193       1.2603      0.58401
    194       1.2700      0.56018
    195       1.3538      0.35517
    196       1.5234      0.09176
    197       1.5985      0.04552
    198       2.0860      0.00036
    199       2.2144      0.00010
    200       2.2717      0.00006
    201       2.4006      0.00002
    202       2.6532      0.00000
    203       2.7932      0.00000
    204       2.8093      0.00000
    205       2.8985      0.00000
    206       2.9742      0.00000
    207       2.9869      0.00000
    208       3.1055      0.00000
    209       3.4250      0.00000
    210       3.6543      0.00000
    211       3.8300      0.00000
    212       3.9902      0.00000
    213       4.2448      0.00000
    214       4.3641      0.00000
    215       4.4609      0.00000
    216       4.6085      0.00000
    217       4.7987      0.00000
    218       4.9364      0.00000
    219       4.9949      0.00000
    220       5.0382      0.00000
    221       5.2311      0.00000
    222       5.3229      0.00000
    223       5.5394      0.00000
    224       6.0068      0.00000
    225       6.2367      0.00000
    226       6.4014      0.00000
    227       6.5066      0.00000
    228       6.7862      0.00000
    229       6.8529      0.00000
    230       6.8743      0.00000
    231       7.2450      0.00000
    232       7.3642      0.00000
    233       7.4301      0.00000
    234       7.4849      0.00000
    235       7.7091      0.00000
    236       7.7971      0.00000
    237       7.9592      0.00000
    238       8.1840      0.00000
    239       8.3230      0.00000
    240       8.4156      0.00000
    241       8.5583      0.00000
    242       8.6581      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7025      1.00000
      2      -6.7151      1.00000
      3      -5.9648      1.00000
      4      -5.2747      1.00000
      5      -4.9764      1.00000
      6      -4.6461      1.00000
      7      -4.4556      1.00000
      8      -4.2513      1.00000
      9      -4.2184      1.00000
     10      -3.8351      1.00000
     11      -3.5666      1.00000
     12      -3.3559      1.00000
     13      -3.3268      1.00000
     14      -3.3212      1.00000
     15      -3.2795      1.00000
     16      -3.1871      1.00000
     17      -3.0751      1.00000
     18      -2.9471      1.00000
     19      -2.9243      1.00000
     20      -2.9026      1.00000
     21      -2.6345      1.00000
     22      -2.5542      1.00000
     23      -2.5136      1.00000
     24      -2.4889      1.00000
     25      -2.4779      1.00000
     26      -2.4682      1.00000
     27      -2.4150      1.00000
     28      -2.3384      1.00000
     29      -2.3323      1.00000
     30      -2.3312      1.00000
     31      -2.3294      1.00000
     32      -2.3125      1.00000
     33      -2.3080      1.00000
     34      -2.2854      1.00000
     35      -2.2387      1.00000
     36      -2.1650      1.00000
     37      -2.1597      1.00000
     38      -2.0930      1.00000
     39      -2.0865      1.00000
     40      -2.0768      1.00000
     41      -2.0668      1.00000
     42      -1.9897      1.00000
     43      -1.9858      1.00000
     44      -1.9196      1.00000
     45      -1.8977      1.00000
     46      -1.8858      1.00000
     47      -1.8516      1.00000
     48      -1.8250      1.00000
     49      -1.8110      1.00000
     50      -1.8052      1.00000
     51      -1.7818      1.00000
     52      -1.6828      1.00000
     53      -1.6810      1.00000
     54      -1.6375      1.00000
     55      -1.6261      1.00000
     56      -1.6160      1.00000
     57      -1.5909      1.00000
     58      -1.4934      1.00000
     59      -1.4721      1.00000
     60      -1.4639      1.00000
     61      -1.4443      1.00000
     62      -1.3205      1.00000
     63      -1.3035      1.00000
     64      -1.2800      1.00000
     65      -1.2504      1.00000
     66      -1.2439      1.00000
     67      -1.2166      1.00000
     68      -1.1887      1.00000
     69      -1.1803      1.00000
     70      -1.1740      1.00000
     71      -1.1672      1.00000
     72      -1.1515      1.00000
     73      -1.0807      1.00000
     74      -1.0509      1.00000
     75      -1.0383      1.00000
     76      -1.0231      1.00000
     77      -1.0043      1.00000
     78      -0.9710      1.00000
     79      -0.9108      1.00000
     80      -0.9053      1.00000
     81      -0.8987      1.00000
     82      -0.8791      1.00000
     83      -0.8657      1.00000
     84      -0.8589      1.00000
     85      -0.8467      1.00000
     86      -0.8397      1.00000
     87      -0.8264      1.00000
     88      -0.8136      1.00000
     89      -0.8078      1.00000
     90      -0.7952      1.00000
     91      -0.7888      1.00000
     92      -0.7812      1.00000
     93      -0.7715      1.00000
     94      -0.7682      1.00000
     95      -0.7609      1.00000
     96      -0.7459      1.00000
     97      -0.7152      1.00000
     98      -0.7068      1.00000
     99      -0.6857      1.00000
    100      -0.6819      1.00000
    101      -0.6642      1.00000
    102      -0.6548      1.00000
    103      -0.6444      1.00000
    104      -0.6345      1.00000
    105      -0.6222      1.00000
    106      -0.6137      1.00000
    107      -0.5993      1.00000
    108      -0.5853      1.00000
    109      -0.5818      1.00000
    110      -0.5744      1.00000
    111      -0.5610      1.00000
    112      -0.5534      1.00000
    113      -0.5432      1.00000
    114      -0.5086      1.00000
    115      -0.4903      1.00000
    116      -0.4328      1.00000
    117      -0.3364      1.00000
    118      -0.2870      1.00000
    119      -0.2754      1.00000
    120      -0.2721      1.00000
    121      -0.2542      1.00000
    122      -0.2292      1.00000
    123      -0.2094      1.00000
    124      -0.2003      1.00000
    125      -0.1968      1.00000
    126      -0.1932      1.00000
    127      -0.1879      1.00000
    128      -0.1837      1.00000
    129      -0.1222      1.00000
    130      -0.0998      1.00000
    131      -0.0728      1.00000
    132      -0.0087      1.00000
    133       0.0025      1.00000
    134       0.0061      1.00000
    135       0.0110      1.00000
    136       0.0192      1.00000
    137       0.0832      0.99999
    138       0.0914      0.99999
    139       0.1041      0.99999
    140       0.1188      0.99999
    141       0.1323      0.99999
    142       0.1507      0.99999
    143       0.1920      0.99998
    144       0.1939      0.99998
    145       0.2063      0.99998
    146       0.2163      0.99998
    147       0.2248      0.99998
    148       0.2342      0.99998
    149       0.2378      0.99997
    150       0.2585      0.99997
    151       0.2888      0.99996
    152       0.2918      0.99996
    153       0.3099      0.99995
    154       0.3301      0.99994
    155       0.3383      0.99993
    156       0.3390      0.99993
    157       0.3469      0.99992
    158       0.3552      0.99992
    159       0.3790      0.99989
    160       0.3868      0.99989
    161       0.4243      0.99983
    162       0.4367      0.99981
    163       0.4755      0.99972
    164       0.5142      0.99959
    165       0.5219      0.99956
    166       0.5286      0.99953
    167       0.5325      0.99951
    168       0.5400      0.99947
    169       0.5513      0.99941
    170       0.5526      0.99940
    171       0.5827      0.99919
    172       0.5970      0.99906
    173       0.6045      0.99899
    174       0.6075      0.99896
    175       0.6146      0.99888
    176       0.6150      0.99888
    177       0.6249      0.99876
    178       0.6362      0.99861
    179       0.6381      0.99859
    180       0.6395      0.99857
    181       0.6440      0.99850
    182       0.6667      0.99812
    183       0.6753      0.99795
    184       0.7033      0.99729
    185       0.7120      0.99705
    186       0.7185      0.99685
    187       0.7242      0.99666
    188       0.7293      0.99649
    189       0.7332      0.99635
    190       0.7404      0.99608
    191       0.8066      0.99243
    192       0.8353      0.98994
    193       0.8753      0.98506
    194       1.0474      0.92183
    195       1.1408      0.82263
    196       1.1475      0.81254
    197       1.2530      0.60151
    198       1.4254      0.21210
    199       1.4476      0.17747
    200       1.5307      0.08587
    201       1.6936      0.01809
    202       1.7580      0.00958
    203       2.0141      0.00075
    204       2.4594      0.00001
    205       2.7242      0.00000
    206       2.9387      0.00000
    207       3.1058      0.00000
    208       3.3248      0.00000
    209       3.8105      0.00000
    210       4.0773      0.00000
    211       4.1021      0.00000
    212       4.1612      0.00000
    213       4.6385      0.00000
    214       4.8808      0.00000
    215       4.9774      0.00000
    216       5.0740      0.00000
    217       5.1421      0.00000
    218       5.1961      0.00000
    219       5.3978      0.00000
    220       5.5942      0.00000
    221       5.8381      0.00000
    222       5.9968      0.00000
    223       6.0137      0.00000
    224       6.2211      0.00000
    225       6.6691      0.00000
    226       6.7349      0.00000
    227       6.7948      0.00000
    228       6.9106      0.00000
    229       7.2379      0.00000
    230       7.3784      0.00000
    231       7.4416      0.00000
    232       7.5239      0.00000
    233       7.7106      0.00000
    234       7.7604      0.00000
    235       7.8621      0.00000
    236       8.0280      0.00000
    237       8.0649      0.00000
    238       8.1032      0.00000
    239       8.1724      0.00000
    240       8.2660      0.00000
    241       8.3642      0.00000
    242       8.5648      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7019      1.00000
      2      -6.2117      1.00000
      3      -5.9945      1.00000
      4      -5.7308      1.00000
      5      -4.8794      1.00000
      6      -4.7924      1.00000
      7      -4.5653      1.00000
      8      -4.4271      1.00000
      9      -4.3842      1.00000
     10      -4.1154      1.00000
     11      -3.4082      1.00000
     12      -3.3837      1.00000
     13      -3.2110      1.00000
     14      -3.0669      1.00000
     15      -2.9794      1.00000
     16      -2.9266      1.00000
     17      -2.7668      1.00000
     18      -2.7608      1.00000
     19      -2.7603      1.00000
     20      -2.7585      1.00000
     21      -2.7153      1.00000
     22      -2.6701      1.00000
     23      -2.6133      1.00000
     24      -2.6120      1.00000
     25      -2.6100      1.00000
     26      -2.6020      1.00000
     27      -2.5441      1.00000
     28      -2.4483      1.00000
     29      -2.4038      1.00000
     30      -2.3844      1.00000
     31      -2.3362      1.00000
     32      -2.2993      1.00000
     33      -2.2775      1.00000
     34      -2.2746      1.00000
     35      -2.2582      1.00000
     36      -2.2380      1.00000
     37      -2.2360      1.00000
     38      -2.2343      1.00000
     39      -2.2054      1.00000
     40      -2.0080      1.00000
     41      -2.0019      1.00000
     42      -1.9854      1.00000
     43      -1.9579      1.00000
     44      -1.9340      1.00000
     45      -1.9277      1.00000
     46      -1.9225      1.00000
     47      -1.8094      1.00000
     48      -1.7975      1.00000
     49      -1.7748      1.00000
     50      -1.7683      1.00000
     51      -1.7623      1.00000
     52      -1.7373      1.00000
     53      -1.6380      1.00000
     54      -1.6173      1.00000
     55      -1.5223      1.00000
     56      -1.5083      1.00000
     57      -1.4995      1.00000
     58      -1.4955      1.00000
     59      -1.4653      1.00000
     60      -1.4583      1.00000
     61      -1.4499      1.00000
     62      -1.4390      1.00000
     63      -1.3705      1.00000
     64      -1.3416      1.00000
     65      -1.2632      1.00000
     66      -1.2508      1.00000
     67      -1.2347      1.00000
     68      -1.2307      1.00000
     69      -1.2278      1.00000
     70      -1.1979      1.00000
     71      -1.1576      1.00000
     72      -1.1546      1.00000
     73      -1.1523      1.00000
     74      -1.1278      1.00000
     75      -1.1148      1.00000
     76      -1.1044      1.00000
     77      -1.0888      1.00000
     78      -1.0546      1.00000
     79      -1.0463      1.00000
     80      -1.0377      1.00000
     81      -1.0335      1.00000
     82      -1.0151      1.00000
     83      -0.9520      1.00000
     84      -0.9430      1.00000
     85      -0.9094      1.00000
     86      -0.8933      1.00000
     87      -0.8857      1.00000
     88      -0.8764      1.00000
     89      -0.8554      1.00000
     90      -0.8429      1.00000
     91      -0.8367      1.00000
     92      -0.7952      1.00000
     93      -0.7878      1.00000
     94      -0.7797      1.00000
     95      -0.7740      1.00000
     96      -0.7212      1.00000
     97      -0.7188      1.00000
     98      -0.6617      1.00000
     99      -0.6524      1.00000
    100      -0.6422      1.00000
    101      -0.6354      1.00000
    102      -0.6342      1.00000
    103      -0.6274      1.00000
    104      -0.6213      1.00000
    105      -0.5893      1.00000
    106      -0.5863      1.00000
    107      -0.5675      1.00000
    108      -0.5616      1.00000
    109      -0.5020      1.00000
    110      -0.4743      1.00000
    111      -0.4500      1.00000
    112      -0.4285      1.00000
    113      -0.4229      1.00000
    114      -0.4154      1.00000
    115      -0.4139      1.00000
    116      -0.4105      1.00000
    117      -0.3542      1.00000
    118      -0.3498      1.00000
    119      -0.3378      1.00000
    120      -0.3218      1.00000
    121      -0.3169      1.00000
    122      -0.3112      1.00000
    123      -0.2863      1.00000
    124      -0.2784      1.00000
    125      -0.2652      1.00000
    126      -0.2604      1.00000
    127      -0.2553      1.00000
    128      -0.2437      1.00000
    129      -0.2089      1.00000
    130      -0.1956      1.00000
    131      -0.1811      1.00000
    132      -0.1655      1.00000
    133      -0.1512      1.00000
    134      -0.1477      1.00000
    135      -0.1408      1.00000
    136      -0.0369      1.00000
    137      -0.0323      1.00000
    138      -0.0271      1.00000
    139       0.0505      1.00000
    140       0.0561      1.00000
    141       0.0886      0.99999
    142       0.1345      0.99999
    143       0.1878      0.99998
    144       0.1967      0.99998
    145       0.1994      0.99998
    146       0.2210      0.99998
    147       0.2255      0.99998
    148       0.2396      0.99997
    149       0.2733      0.99996
    150       0.2748      0.99996
    151       0.2784      0.99996
    152       0.2819      0.99996
    153       0.3066      0.99995
    154       0.3131      0.99995
    155       0.3465      0.99992
    156       0.3595      0.99991
    157       0.3609      0.99991
    158       0.3709      0.99990
    159       0.3726      0.99990
    160       0.3777      0.99990
    161       0.3836      0.99989
    162       0.4026      0.99987
    163       0.4673      0.99974
    164       0.5086      0.99961
    165       0.5296      0.99952
    166       0.5512      0.99941
    167       0.5591      0.99936
    168       0.5769      0.99923
    169       0.5835      0.99918
    170       0.5879      0.99914
    171       0.5934      0.99910
    172       0.6031      0.99900
    173       0.6212      0.99881
    174       0.6239      0.99877
    175       0.6348      0.99863
    176       0.6367      0.99861
    177       0.6592      0.99826
    178       0.6879      0.99768
    179       0.7038      0.99728
    180       0.7130      0.99702
    181       0.7154      0.99695
    182       0.7170      0.99690
    183       0.7229      0.99671
    184       0.7245      0.99665
    185       0.7302      0.99646
    186       0.7367      0.99622
    187       0.7812      0.99412
    188       0.7923      0.99343
    189       0.8010      0.99284
    190       0.8020      0.99277
    191       0.8050      0.99255
    192       0.9155      0.97784
    193       0.9305      0.97434
    194       1.1831      0.75233
    195       1.6631      0.02440
    196       1.8181      0.00527
    197       2.0547      0.00050
    198       2.1675      0.00016
    199       2.3470      0.00003
    200       2.3728      0.00002
    201       2.3760      0.00002
    202       2.3798      0.00002
    203       2.5467      0.00000
    204       2.8011      0.00000
    205       2.9654      0.00000
    206       2.9679      0.00000
    207       3.0125      0.00000
    208       3.1778      0.00000
    209       3.5213      0.00000
    210       3.5864      0.00000
    211       3.6941      0.00000
    212       3.8297      0.00000
    213       3.9793      0.00000
    214       4.0158      0.00000
    215       4.1509      0.00000
    216       4.3086      0.00000
    217       4.3267      0.00000
    218       4.5789      0.00000
    219       5.5928      0.00000
    220       5.7137      0.00000
    221       5.8323      0.00000
    222       5.8610      0.00000
    223       5.9108      0.00000
    224       6.1927      0.00000
    225       6.2110      0.00000
    226       6.2223      0.00000
    227       6.2780      0.00000
    228       6.4275      0.00000
    229       6.8486      0.00000
    230       7.1701      0.00000
    231       7.3665      0.00000
    232       7.4588      0.00000
    233       7.6501      0.00000
    234       7.8584      0.00000
    235       7.9071      0.00000
    236       7.9480      0.00000
    237       7.9774      0.00000
    238       8.0353      0.00000
    239       8.1370      0.00000
    240       8.2228      0.00000
    241       8.2551      0.00000
    242       8.3837      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7018      1.00000
      2      -6.3089      1.00000
      3      -5.9094      1.00000
      4      -5.3674      1.00000
      5      -5.2984      1.00000
      6      -4.9818      1.00000
      7      -4.6580      1.00000
      8      -4.4379      1.00000
      9      -4.1547      1.00000
     10      -3.9036      1.00000
     11      -3.3714      1.00000
     12      -3.3682      1.00000
     13      -3.2523      1.00000
     14      -2.9665      1.00000
     15      -2.9601      1.00000
     16      -2.8420      1.00000
     17      -2.8394      1.00000
     18      -2.8383      1.00000
     19      -2.8124      1.00000
     20      -2.8059      1.00000
     21      -2.7879      1.00000
     22      -2.6542      1.00000
     23      -2.6517      1.00000
     24      -2.6085      1.00000
     25      -2.6045      1.00000
     26      -2.4691      1.00000
     27      -2.4621      1.00000
     28      -2.4312      1.00000
     29      -2.4085      1.00000
     30      -2.3938      1.00000
     31      -2.3801      1.00000
     32      -2.3621      1.00000
     33      -2.3433      1.00000
     34      -2.3223      1.00000
     35      -2.2949      1.00000
     36      -2.2608      1.00000
     37      -2.2573      1.00000
     38      -2.1943      1.00000
     39      -2.1448      1.00000
     40      -2.0705      1.00000
     41      -2.0671      1.00000
     42      -2.0568      1.00000
     43      -1.9423      1.00000
     44      -1.9191      1.00000
     45      -1.9116      1.00000
     46      -1.9008      1.00000
     47      -1.7995      1.00000
     48      -1.7828      1.00000
     49      -1.7679      1.00000
     50      -1.6987      1.00000
     51      -1.6914      1.00000
     52      -1.6861      1.00000
     53      -1.6717      1.00000
     54      -1.6104      1.00000
     55      -1.5461      1.00000
     56      -1.5214      1.00000
     57      -1.5064      1.00000
     58      -1.4983      1.00000
     59      -1.4888      1.00000
     60      -1.4666      1.00000
     61      -1.3950      1.00000
     62      -1.3893      1.00000
     63      -1.3724      1.00000
     64      -1.3509      1.00000
     65      -1.3035      1.00000
     66      -1.2968      1.00000
     67      -1.2903      1.00000
     68      -1.2653      1.00000
     69      -1.2515      1.00000
     70      -1.2103      1.00000
     71      -1.1735      1.00000
     72      -1.1331      1.00000
     73      -1.0678      1.00000
     74      -1.0601      1.00000
     75      -1.0555      1.00000
     76      -1.0543      1.00000
     77      -1.0358      1.00000
     78      -1.0142      1.00000
     79      -1.0102      1.00000
     80      -1.0075      1.00000
     81      -0.9866      1.00000
     82      -0.9762      1.00000
     83      -0.9557      1.00000
     84      -0.9214      1.00000
     85      -0.9028      1.00000
     86      -0.8894      1.00000
     87      -0.8793      1.00000
     88      -0.8726      1.00000
     89      -0.8647      1.00000
     90      -0.8473      1.00000
     91      -0.8116      1.00000
     92      -0.8010      1.00000
     93      -0.7921      1.00000
     94      -0.7660      1.00000
     95      -0.7626      1.00000
     96      -0.7545      1.00000
     97      -0.7342      1.00000
     98      -0.7289      1.00000
     99      -0.7094      1.00000
    100      -0.7021      1.00000
    101      -0.6972      1.00000
    102      -0.6797      1.00000
    103      -0.6672      1.00000
    104      -0.6626      1.00000
    105      -0.6586      1.00000
    106      -0.6525      1.00000
    107      -0.6142      1.00000
    108      -0.6082      1.00000
    109      -0.6027      1.00000
    110      -0.5309      1.00000
    111      -0.5266      1.00000
    112      -0.5167      1.00000
    113      -0.4973      1.00000
    114      -0.4446      1.00000
    115      -0.4169      1.00000
    116      -0.4022      1.00000
    117      -0.3917      1.00000
    118      -0.3264      1.00000
    119      -0.3026      1.00000
    120      -0.2723      1.00000
    121      -0.2510      1.00000
    122      -0.2401      1.00000
    123      -0.2364      1.00000
    124      -0.2292      1.00000
    125      -0.2213      1.00000
    126      -0.2205      1.00000
    127      -0.2123      1.00000
    128      -0.1923      1.00000
    129      -0.1805      1.00000
    130      -0.1692      1.00000
    131      -0.1373      1.00000
    132      -0.0956      1.00000
    133      -0.0863      1.00000
    134      -0.0752      1.00000
    135      -0.0621      1.00000
    136      -0.0598      1.00000
    137      -0.0182      1.00000
    138       0.0164      1.00000
    139       0.0567      1.00000
    140       0.0766      0.99999
    141       0.0898      0.99999
    142       0.1297      0.99999
    143       0.1509      0.99999
    144       0.1749      0.99999
    145       0.1817      0.99999
    146       0.1864      0.99998
    147       0.1924      0.99998
    148       0.2124      0.99998
    149       0.2202      0.99998
    150       0.2279      0.99998
    151       0.2514      0.99997
    152       0.2677      0.99997
    153       0.2742      0.99996
    154       0.2900      0.99996
    155       0.2990      0.99995
    156       0.3127      0.99995
    157       0.3159      0.99994
    158       0.3668      0.99991
    159       0.3731      0.99990
    160       0.3789      0.99989
    161       0.4277      0.99983
    162       0.4441      0.99980
    163       0.4788      0.99971
    164       0.4926      0.99967
    165       0.5244      0.99955
    166       0.5510      0.99941
    167       0.5659      0.99931
    168       0.5873      0.99915
    169       0.5918      0.99911
    170       0.5996      0.99904
    171       0.6184      0.99884
    172       0.6346      0.99864
    173       0.6412      0.99854
    174       0.6437      0.99851
    175       0.6455      0.99848
    176       0.6463      0.99847
    177       0.6500      0.99841
    178       0.6525      0.99837
    179       0.6544      0.99834
    180       0.6683      0.99809
    181       0.6967      0.99747
    182       0.7167      0.99691
    183       0.7198      0.99681
    184       0.7282      0.99653
    185       0.7511      0.99564
    186       0.7560      0.99542
    187       0.7581      0.99532
    188       0.7904      0.99356
    189       0.8124      0.99198
    190       0.8252      0.99089
    191       0.9195      0.97696
    192       1.0817      0.89332
    193       1.2583      0.58882
    194       1.2680      0.56517
    195       1.3674      0.32475
    196       1.5090      0.10452
    197       1.6017      0.04414
    198       2.0946      0.00033
    199       2.2015      0.00011
    200       2.2647      0.00006
    201       2.4028      0.00002
    202       2.6385      0.00000
    203       2.7704      0.00000
    204       2.8118      0.00000
    205       2.9365      0.00000
    206       2.9790      0.00000
    207       2.9931      0.00000
    208       3.1139      0.00000
    209       3.4634      0.00000
    210       3.6558      0.00000
    211       3.8432      0.00000
    212       4.0070      0.00000
    213       4.2333      0.00000
    214       4.3872      0.00000
    215       4.4511      0.00000
    216       4.5607      0.00000
    217       4.7900      0.00000
    218       4.9273      0.00000
    219       4.9896      0.00000
    220       5.0274      0.00000
    221       5.2919      0.00000
    222       5.3048      0.00000
    223       5.5476      0.00000
    224       6.0022      0.00000
    225       6.1767      0.00000
    226       6.4044      0.00000
    227       6.4887      0.00000
    228       6.8103      0.00000
    229       6.8495      0.00000
    230       6.9508      0.00000
    231       7.2350      0.00000
    232       7.3412      0.00000
    233       7.3908      0.00000
    234       7.4611      0.00000
    235       7.7074      0.00000
    236       7.8097      0.00000
    237       7.8697      0.00000
    238       8.1849      0.00000
    239       8.4220      0.00000
    240       8.4523      0.00000
    241       8.5537      0.00000
    242       8.6793      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7019      1.00000
      2      -6.2117      1.00000
      3      -5.9945      1.00000
      4      -5.7308      1.00000
      5      -4.8793      1.00000
      6      -4.7925      1.00000
      7      -4.5653      1.00000
      8      -4.4271      1.00000
      9      -4.3842      1.00000
     10      -4.1154      1.00000
     11      -3.4083      1.00000
     12      -3.3837      1.00000
     13      -3.2110      1.00000
     14      -3.0669      1.00000
     15      -2.9794      1.00000
     16      -2.9267      1.00000
     17      -2.7668      1.00000
     18      -2.7608      1.00000
     19      -2.7603      1.00000
     20      -2.7585      1.00000
     21      -2.7153      1.00000
     22      -2.6701      1.00000
     23      -2.6133      1.00000
     24      -2.6120      1.00000
     25      -2.6100      1.00000
     26      -2.6020      1.00000
     27      -2.5441      1.00000
     28      -2.4483      1.00000
     29      -2.4038      1.00000
     30      -2.3844      1.00000
     31      -2.3362      1.00000
     32      -2.2993      1.00000
     33      -2.2775      1.00000
     34      -2.2746      1.00000
     35      -2.2583      1.00000
     36      -2.2380      1.00000
     37      -2.2360      1.00000
     38      -2.2343      1.00000
     39      -2.2054      1.00000
     40      -2.0080      1.00000
     41      -2.0019      1.00000
     42      -1.9854      1.00000
     43      -1.9579      1.00000
     44      -1.9340      1.00000
     45      -1.9277      1.00000
     46      -1.9225      1.00000
     47      -1.8094      1.00000
     48      -1.7975      1.00000
     49      -1.7748      1.00000
     50      -1.7683      1.00000
     51      -1.7623      1.00000
     52      -1.7373      1.00000
     53      -1.6380      1.00000
     54      -1.6173      1.00000
     55      -1.5223      1.00000
     56      -1.5083      1.00000
     57      -1.4995      1.00000
     58      -1.4954      1.00000
     59      -1.4653      1.00000
     60      -1.4583      1.00000
     61      -1.4500      1.00000
     62      -1.4390      1.00000
     63      -1.3705      1.00000
     64      -1.3416      1.00000
     65      -1.2632      1.00000
     66      -1.2508      1.00000
     67      -1.2347      1.00000
     68      -1.2307      1.00000
     69      -1.2278      1.00000
     70      -1.1979      1.00000
     71      -1.1576      1.00000
     72      -1.1546      1.00000
     73      -1.1523      1.00000
     74      -1.1278      1.00000
     75      -1.1148      1.00000
     76      -1.1044      1.00000
     77      -1.0888      1.00000
     78      -1.0546      1.00000
     79      -1.0463      1.00000
     80      -1.0377      1.00000
     81      -1.0335      1.00000
     82      -1.0151      1.00000
     83      -0.9520      1.00000
     84      -0.9430      1.00000
     85      -0.9094      1.00000
     86      -0.8933      1.00000
     87      -0.8857      1.00000
     88      -0.8764      1.00000
     89      -0.8554      1.00000
     90      -0.8430      1.00000
     91      -0.8367      1.00000
     92      -0.7952      1.00000
     93      -0.7878      1.00000
     94      -0.7797      1.00000
     95      -0.7740      1.00000
     96      -0.7212      1.00000
     97      -0.7188      1.00000
     98      -0.6617      1.00000
     99      -0.6524      1.00000
    100      -0.6422      1.00000
    101      -0.6354      1.00000
    102      -0.6342      1.00000
    103      -0.6274      1.00000
    104      -0.6213      1.00000
    105      -0.5893      1.00000
    106      -0.5863      1.00000
    107      -0.5675      1.00000
    108      -0.5616      1.00000
    109      -0.5021      1.00000
    110      -0.4743      1.00000
    111      -0.4500      1.00000
    112      -0.4285      1.00000
    113      -0.4228      1.00000
    114      -0.4153      1.00000
    115      -0.4139      1.00000
    116      -0.4105      1.00000
    117      -0.3542      1.00000
    118      -0.3498      1.00000
    119      -0.3378      1.00000
    120      -0.3218      1.00000
    121      -0.3169      1.00000
    122      -0.3112      1.00000
    123      -0.2863      1.00000
    124      -0.2784      1.00000
    125      -0.2652      1.00000
    126      -0.2604      1.00000
    127      -0.2553      1.00000
    128      -0.2437      1.00000
    129      -0.2089      1.00000
    130      -0.1956      1.00000
    131      -0.1811      1.00000
    132      -0.1655      1.00000
    133      -0.1512      1.00000
    134      -0.1476      1.00000
    135      -0.1408      1.00000
    136      -0.0369      1.00000
    137      -0.0323      1.00000
    138      -0.0271      1.00000
    139       0.0505      1.00000
    140       0.0561      1.00000
    141       0.0885      0.99999
    142       0.1345      0.99999
    143       0.1878      0.99998
    144       0.1967      0.99998
    145       0.1994      0.99998
    146       0.2210      0.99998
    147       0.2255      0.99998
    148       0.2396      0.99997
    149       0.2733      0.99996
    150       0.2748      0.99996
    151       0.2784      0.99996
    152       0.2819      0.99996
    153       0.3066      0.99995
    154       0.3131      0.99995
    155       0.3465      0.99992
    156       0.3595      0.99991
    157       0.3609      0.99991
    158       0.3709      0.99990
    159       0.3726      0.99990
    160       0.3777      0.99990
    161       0.3836      0.99989
    162       0.4026      0.99987
    163       0.4673      0.99974
    164       0.5086      0.99961
    165       0.5296      0.99952
    166       0.5512      0.99941
    167       0.5591      0.99936
    168       0.5769      0.99923
    169       0.5835      0.99918
    170       0.5879      0.99914
    171       0.5935      0.99910
    172       0.6031      0.99900
    173       0.6212      0.99881
    174       0.6239      0.99877
    175       0.6348      0.99863
    176       0.6367      0.99861
    177       0.6592      0.99826
    178       0.6879      0.99768
    179       0.7038      0.99728
    180       0.7130      0.99702
    181       0.7154      0.99695
    182       0.7170      0.99690
    183       0.7229      0.99671
    184       0.7245      0.99665
    185       0.7302      0.99646
    186       0.7367      0.99622
    187       0.7812      0.99412
    188       0.7923      0.99343
    189       0.8010      0.99284
    190       0.8020      0.99277
    191       0.8050      0.99255
    192       0.9155      0.97784
    193       0.9305      0.97435
    194       1.1831      0.75230
    195       1.6630      0.02440
    196       1.8181      0.00528
    197       2.0547      0.00050
    198       2.1675      0.00016
    199       2.3470      0.00003
    200       2.3728      0.00002
    201       2.3760      0.00002
    202       2.3798      0.00002
    203       2.5467      0.00000
    204       2.8011      0.00000
    205       2.9654      0.00000
    206       2.9679      0.00000
    207       3.0125      0.00000
    208       3.1778      0.00000
    209       3.5212      0.00000
    210       3.5864      0.00000
    211       3.6941      0.00000
    212       3.8297      0.00000
    213       3.9793      0.00000
    214       4.0158      0.00000
    215       4.1509      0.00000
    216       4.3087      0.00000
    217       4.3266      0.00000
    218       4.5789      0.00000
    219       5.5925      0.00000
    220       5.7138      0.00000
    221       5.8323      0.00000
    222       5.8612      0.00000
    223       5.9107      0.00000
    224       6.1928      0.00000
    225       6.2109      0.00000
    226       6.2223      0.00000
    227       6.2780      0.00000
    228       6.4274      0.00000
    229       6.8485      0.00000
    230       7.1704      0.00000
    231       7.3666      0.00000
    232       7.4587      0.00000
    233       7.6506      0.00000
    234       7.8583      0.00000
    235       7.9072      0.00000
    236       7.9480      0.00000
    237       7.9774      0.00000
    238       8.0353      0.00000
    239       8.1370      0.00000
    240       8.2230      0.00000
    241       8.2549      0.00000
    242       8.3837      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7084      1.00000
      2      -6.9861      1.00000
      3      -6.0487      1.00000
      4      -5.4122      1.00000
      5      -4.6474      1.00000
      6      -4.4790      1.00000
      7      -3.8460      1.00000
      8      -3.8077      1.00000
      9      -3.8067      1.00000
     10      -3.8048      1.00000
     11      -3.8032      1.00000
     12      -3.8031      1.00000
     13      -3.5805      1.00000
     14      -3.0355      1.00000
     15      -3.0222      1.00000
     16      -3.0149      1.00000
     17      -3.0147      1.00000
     18      -3.0122      1.00000
     19      -3.0062      1.00000
     20      -2.7939      1.00000
     21      -2.2660      1.00000
     22      -2.2508      1.00000
     23      -2.2262      1.00000
     24      -2.2243      1.00000
     25      -2.2229      1.00000
     26      -2.1103      1.00000
     27      -1.7981      1.00000
     28      -1.7619      1.00000
     29      -1.7605      1.00000
     30      -1.7559      1.00000
     31      -1.7532      1.00000
     32      -1.7408      1.00000
     33      -1.6070      1.00000
     34      -1.5920      1.00000
     35      -1.5898      1.00000
     36      -1.5740      1.00000
     37      -1.5738      1.00000
     38      -1.5706      1.00000
     39      -1.5669      1.00000
     40      -1.5616      1.00000
     41      -1.5604      1.00000
     42      -1.5423      1.00000
     43      -1.5416      1.00000
     44      -1.5323      1.00000
     45      -1.5192      1.00000
     46      -1.5155      1.00000
     47      -1.5047      1.00000
     48      -1.5041      1.00000
     49      -1.3125      1.00000
     50      -1.2536      1.00000
     51      -1.2293      1.00000
     52      -1.2256      1.00000
     53      -1.2179      1.00000
     54      -1.2092      1.00000
     55      -1.2039      1.00000
     56      -1.1623      1.00000
     57      -1.0974      1.00000
     58      -1.0898      1.00000
     59      -0.8534      1.00000
     60      -0.8205      1.00000
     61      -0.8040      1.00000
     62      -0.7975      1.00000
     63      -0.7956      1.00000
     64      -0.7543      1.00000
     65      -0.6911      1.00000
     66      -0.6433      1.00000
     67      -0.6428      1.00000
     68      -0.6188      1.00000
     69      -0.6127      1.00000
     70      -0.5417      1.00000
     71      -0.5411      1.00000
     72      -0.5302      1.00000
     73      -0.5297      1.00000
     74      -0.5112      1.00000
     75      -0.4759      1.00000
     76      -0.4471      1.00000
     77      -0.3604      1.00000
     78      -0.3379      1.00000
     79      -0.3254      1.00000
     80      -0.2969      1.00000
     81      -0.2720      1.00000
     82      -0.2490      1.00000
     83      -0.2476      1.00000
     84      -0.2376      1.00000
     85      -0.2352      1.00000
     86      -0.2274      1.00000
     87      -0.2245      1.00000
     88      -0.2177      1.00000
     89      -0.2141      1.00000
     90      -0.2086      1.00000
     91      -0.1883      1.00000
     92      -0.1861      1.00000
     93      -0.1598      1.00000
     94      -0.1428      1.00000
     95      -0.1423      1.00000
     96      -0.1087      1.00000
     97      -0.0960      1.00000
     98      -0.0929      1.00000
     99      -0.0900      1.00000
    100      -0.0804      1.00000
    101      -0.0782      1.00000
    102      -0.0723      1.00000
    103      -0.0703      1.00000
    104      -0.0700      1.00000
    105      -0.0686      1.00000
    106      -0.0621      1.00000
    107      -0.0557      1.00000
    108      -0.0530      1.00000
    109       0.0018      1.00000
    110       0.0035      1.00000
    111       0.0275      1.00000
    112       0.0830      0.99999
    113       0.1611      0.99999
    114       0.1656      0.99999
    115       0.1700      0.99999
    116       0.1750      0.99999
    117       0.1942      0.99998
    118       0.3098      0.99995
    119       0.3386      0.99993
    120       0.3496      0.99992
    121       0.3512      0.99992
    122       0.3597      0.99991
    123       0.3654      0.99991
    124       0.3720      0.99990
    125       0.3939      0.99988
    126       0.4022      0.99987
    127       0.4036      0.99986
    128       0.4051      0.99986
    129       0.4567      0.99977
    130       0.4910      0.99968
    131       0.4974      0.99965
    132       0.6609      0.99823
    133       0.6692      0.99807
    134       0.6959      0.99748
    135       0.6982      0.99743
    136       0.7073      0.99718
    137       0.7088      0.99714
    138       0.7812      0.99412
    139       0.8053      0.99253
    140       0.8289      0.99056
    141       0.8340      0.99007
    142       0.8348      0.98998
    143       0.8379      0.98967
    144       0.8444      0.98900
    145       0.8528      0.98804
    146       0.8543      0.98786
    147       0.9771      0.95972
    148       0.9788      0.95908
    149       0.9941      0.95262
    150       0.9955      0.95197
    151       0.9978      0.95091
    152       1.0286      0.93439
    153       1.0353      0.93013
    154       1.0480      0.92142
    155       1.0608      0.91163
    156       1.0625      0.91027
    157       1.0640      0.90902
    158       1.0670      0.90649
    159       1.0820      0.89303
    160       1.0994      0.87519
    161       1.1025      0.87176
    162       1.1138      0.85868
    163       1.1153      0.85674
    164       1.1180      0.85339
    165       1.1293      0.83880
    166       1.1470      0.81332
    167       1.1505      0.80803
    168       1.1635      0.78697
    169       1.1750      0.76699
    170       1.1757      0.76591
    171       1.1907      0.73795
    172       1.1935      0.73248
    173       1.1946      0.73025
    174       1.2080      0.70311
    175       1.2131      0.69239
    176       1.2138      0.69075
    177       1.2195      0.67845
    178       1.2234      0.66997
    179       1.2276      0.66062
    180       1.2632      0.57685
    181       1.2636      0.57583
    182       1.2669      0.56773
    183       1.2677      0.56590
    184       1.2691      0.56239
    185       1.2742      0.54971
    186       1.3048      0.47360
    187       1.3333      0.40344
    188       1.3411      0.38491
    189       1.3456      0.37430
    190       1.3472      0.37055
    191       1.3510      0.36173
    192       1.3994      0.25882
    193       1.4208      0.21999
    194       1.4225      0.21694
    195       1.4752      0.14061
    196       1.4823      0.13227
    197       1.4855      0.12861
    198       1.4964      0.11688
    199       1.4974      0.11587
    200       1.4976      0.11569
    201       1.8215      0.00510
    202       2.2157      0.00010
    203       2.3128      0.00004
    204       2.3381      0.00003
    205       2.3442      0.00003
    206       2.3552      0.00002
    207       2.9802      0.00000
    208       4.1889      0.00000
    209       4.4726      0.00000
    210       4.5303      0.00000
    211       4.5423      0.00000
    212       4.5892      0.00000
    213       4.8329      0.00000
    214       5.2685      0.00000
    215       5.4535      0.00000
    216       5.9136      0.00000
    217       6.3529      0.00000
    218       6.3608      0.00000
    219       6.5012      0.00000
    220       6.5723      0.00000
    221       6.5880      0.00000
    222       6.5924      0.00000
    223       6.6164      0.00000
    224       6.7337      0.00000
    225       6.7694      0.00000
    226       6.8737      0.00000
    227       7.0090      0.00000
    228       7.1797      0.00000
    229       7.2189      0.00000
    230       7.2768      0.00000
    231       7.3148      0.00000
    232       7.3885      0.00000
    233       7.6130      0.00000
    234       7.6630      0.00000
    235       8.0246      0.00000
    236       8.1296      0.00000
    237       8.1495      0.00000
    238       8.2891      0.00000
    239       8.2965      0.00000
    240       8.3379      0.00000
    241       8.4105      0.00000
    242       8.7359      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7077      1.00000
      2      -6.7638      1.00000
      3      -5.9836      1.00000
      4      -5.2967      1.00000
      5      -4.9741      1.00000
      6      -4.6552      1.00000
      7      -4.4837      1.00000
      8      -4.2437      1.00000
      9      -4.1755      1.00000
     10      -3.8210      1.00000
     11      -3.5281      1.00000
     12      -3.2656      1.00000
     13      -3.1810      1.00000
     14      -3.1556      1.00000
     15      -3.0910      1.00000
     16      -2.9118      1.00000
     17      -2.7755      1.00000
     18      -2.6549      1.00000
     19      -2.6395      1.00000
     20      -2.6218      1.00000
     21      -2.4542      1.00000
     22      -2.2162      1.00000
     23      -2.2098      1.00000
     24      -2.1641      1.00000
     25      -2.1387      1.00000
     26      -2.0673      1.00000
     27      -1.9173      1.00000
     28      -1.9166      1.00000
     29      -1.9074      1.00000
     30      -1.8747      1.00000
     31      -1.8671      1.00000
     32      -1.8459      1.00000
     33      -1.7981      1.00000
     34      -1.7606      1.00000
     35      -1.7574      1.00000
     36      -1.6598      1.00000
     37      -1.6596      1.00000
     38      -1.6506      1.00000
     39      -1.6366      1.00000
     40      -1.5893      1.00000
     41      -1.5751      1.00000
     42      -1.5150      1.00000
     43      -1.5109      1.00000
     44      -1.4106      1.00000
     45      -1.3889      1.00000
     46      -1.3753      1.00000
     47      -1.3546      1.00000
     48      -1.3514      1.00000
     49      -1.2994      1.00000
     50      -1.2901      1.00000
     51      -1.2794      1.00000
     52      -1.2060      1.00000
     53      -1.1930      1.00000
     54      -1.1215      1.00000
     55      -1.1043      1.00000
     56      -1.0725      1.00000
     57      -1.0703      1.00000
     58      -0.9531      1.00000
     59      -0.9424      1.00000
     60      -0.9179      1.00000
     61      -0.8661      1.00000
     62      -0.8571      1.00000
     63      -0.8396      1.00000
     64      -0.7910      1.00000
     65      -0.7487      1.00000
     66      -0.6977      1.00000
     67      -0.6610      1.00000
     68      -0.6483      1.00000
     69      -0.6232      1.00000
     70      -0.6226      1.00000
     71      -0.5984      1.00000
     72      -0.5595      1.00000
     73      -0.5150      1.00000
     74      -0.4927      1.00000
     75      -0.4913      1.00000
     76      -0.4297      1.00000
     77      -0.4217      1.00000
     78      -0.4111      1.00000
     79      -0.3678      1.00000
     80      -0.3587      1.00000
     81      -0.3257      1.00000
     82      -0.3064      1.00000
     83      -0.2920      1.00000
     84      -0.2891      1.00000
     85      -0.2673      1.00000
     86      -0.2460      1.00000
     87      -0.2415      1.00000
     88      -0.2295      1.00000
     89      -0.2238      1.00000
     90      -0.2107      1.00000
     91      -0.2064      1.00000
     92      -0.1985      1.00000
     93      -0.1796      1.00000
     94      -0.1771      1.00000
     95      -0.1693      1.00000
     96      -0.1636      1.00000
     97      -0.1571      1.00000
     98      -0.1482      1.00000
     99      -0.1454      1.00000
    100      -0.1438      1.00000
    101      -0.1229      1.00000
    102      -0.0931      1.00000
    103      -0.0858      1.00000
    104      -0.0795      1.00000
    105      -0.0383      1.00000
    106      -0.0203      1.00000
    107      -0.0165      1.00000
    108      -0.0030      1.00000
    109      -0.0002      1.00000
    110       0.0084      1.00000
    111       0.0131      1.00000
    112       0.0233      1.00000
    113       0.0544      1.00000
    114       0.0863      0.99999
    115       0.0903      0.99999
    116       0.1042      0.99999
    117       0.1490      0.99999
    118       0.2257      0.99998
    119       0.2718      0.99996
    120       0.3187      0.99994
    121       0.3215      0.99994
    122       0.3375      0.99993
    123       0.3655      0.99991
    124       0.3855      0.99989
    125       0.4020      0.99987
    126       0.4186      0.99984
    127       0.4317      0.99982
    128       0.4820      0.99970
    129       0.4959      0.99966
    130       0.5325      0.99951
    131       0.5420      0.99946
    132       0.5687      0.99929
    133       0.5822      0.99919
    134       0.6124      0.99891
    135       0.6339      0.99865
    136       0.6381      0.99859
    137       0.6805      0.99784
    138       0.7061      0.99722
    139       0.7089      0.99714
    140       0.7393      0.99613
    141       0.7406      0.99607
    142       0.7853      0.99387
    143       0.8024      0.99274
    144       0.8063      0.99245
    145       0.8245      0.99096
    146       0.8334      0.99013
    147       0.8529      0.98802
    148       0.8684      0.98604
    149       0.8846      0.98364
    150       0.8941      0.98203
    151       0.9298      0.97452
    152       0.9455      0.97031
    153       0.9525      0.96824
    154       0.9774      0.95962
    155       1.0059      0.94699
    156       1.0193      0.93983
    157       1.0194      0.93978
    158       1.0368      0.92917
    159       1.0447      0.92376
    160       1.0941      0.88090
    161       1.0968      0.87799
    162       1.1080      0.86553
    163       1.1223      0.84796
    164       1.1472      0.81311
    165       1.1791      0.75966
    166       1.1801      0.75782
    167       1.1962      0.72699
    168       1.2039      0.71154
    169       1.2153      0.68764
    170       1.2277      0.66029
    171       1.2653      0.57169
    172       1.2708      0.55823
    173       1.2776      0.54134
    174       1.2904      0.50947
    175       1.2952      0.49759
    176       1.3175      0.44210
    177       1.3509      0.36197
    178       1.3515      0.36048
    179       1.3559      0.35045
    180       1.3731      0.31226
    181       1.3830      0.29142
    182       1.3933      0.27076
    183       1.4175      0.22560
    184       1.4309      0.20313
    185       1.4309      0.20302
    186       1.4573      0.16364
    187       1.4645      0.15405
    188       1.4779      0.13738
    189       1.4921      0.12142
    190       1.4947      0.11862
    191       1.5084      0.10512
    192       1.5298      0.08662
    193       1.5302      0.08630
    194       1.5878      0.05040
    195       1.7072      0.01583
    196       1.7317      0.01243
    197       1.7394      0.01152
    198       1.8918      0.00253
    199       1.9590      0.00130
    200       1.9826      0.00102
    201       2.1155      0.00027
    202       2.1763      0.00015
    203       2.3453      0.00003
    204       2.6331      0.00000
    205       3.0721      0.00000
    206       3.0836      0.00000
    207       3.2224      0.00000
    208       3.5964      0.00000
    209       4.1473      0.00000
    210       4.1973      0.00000
    211       4.4251      0.00000
    212       4.4355      0.00000
    213       4.8773      0.00000
    214       5.1169      0.00000
    215       5.1440      0.00000
    216       5.1728      0.00000
    217       5.2828      0.00000
    218       5.3015      0.00000
    219       5.4868      0.00000
    220       5.6514      0.00000
    221       5.9339      0.00000
    222       6.1461      0.00000
    223       6.2226      0.00000
    224       6.3648      0.00000
    225       6.7371      0.00000
    226       6.9544      0.00000
    227       6.9796      0.00000
    228       7.2537      0.00000
    229       7.2619      0.00000
    230       7.3170      0.00000
    231       7.4490      0.00000
    232       7.6452      0.00000
    233       7.7616      0.00000
    234       7.8943      0.00000
    235       8.0279      0.00000
    236       8.1235      0.00000
    237       8.1520      0.00000
    238       8.2400      0.00000
    239       8.2484      0.00000
    240       8.4664      0.00000
    241       8.5295      0.00000
    242       8.6800      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7068      1.00000
      2      -6.2539      1.00000
      3      -6.0422      1.00000
      4      -5.7459      1.00000
      5      -4.8985      1.00000
      6      -4.6750      1.00000
      7      -4.6660      1.00000
      8      -4.4755      1.00000
      9      -4.3915      1.00000
     10      -4.1236      1.00000
     11      -3.3516      1.00000
     12      -3.3024      1.00000
     13      -3.1258      1.00000
     14      -2.8891      1.00000
     15      -2.6452      1.00000
     16      -2.5685      1.00000
     17      -2.4599      1.00000
     18      -2.4574      1.00000
     19      -2.4522      1.00000
     20      -2.4473      1.00000
     21      -2.3482      1.00000
     22      -2.3219      1.00000
     23      -2.2664      1.00000
     24      -2.2652      1.00000
     25      -2.2563      1.00000
     26      -2.2500      1.00000
     27      -2.1581      1.00000
     28      -2.1063      1.00000
     29      -2.0786      1.00000
     30      -2.0304      1.00000
     31      -1.9239      1.00000
     32      -1.9179      1.00000
     33      -1.8987      1.00000
     34      -1.8937      1.00000
     35      -1.8586      1.00000
     36      -1.7040      1.00000
     37      -1.6666      1.00000
     38      -1.6624      1.00000
     39      -1.6614      1.00000
     40      -1.5226      1.00000
     41      -1.5197      1.00000
     42      -1.4885      1.00000
     43      -1.4736      1.00000
     44      -1.4683      1.00000
     45      -1.4609      1.00000
     46      -1.4172      1.00000
     47      -1.3376      1.00000
     48      -1.2480      1.00000
     49      -1.2138      1.00000
     50      -1.2112      1.00000
     51      -1.2023      1.00000
     52      -1.1975      1.00000
     53      -1.0733      1.00000
     54      -1.0347      1.00000
     55      -1.0254      1.00000
     56      -1.0083      1.00000
     57      -1.0032      1.00000
     58      -1.0005      1.00000
     59      -0.9880      1.00000
     60      -0.9732      1.00000
     61      -0.9402      1.00000
     62      -0.9167      1.00000
     63      -0.8191      1.00000
     64      -0.7873      1.00000
     65      -0.7096      1.00000
     66      -0.7014      1.00000
     67      -0.6898      1.00000
     68      -0.6785      1.00000
     69      -0.6709      1.00000
     70      -0.6528      1.00000
     71      -0.6493      1.00000
     72      -0.5899      1.00000
     73      -0.5843      1.00000
     74      -0.5763      1.00000
     75      -0.5742      1.00000
     76      -0.5595      1.00000
     77      -0.5474      1.00000
     78      -0.4805      1.00000
     79      -0.4774      1.00000
     80      -0.4708      1.00000
     81      -0.4700      1.00000
     82      -0.4438      1.00000
     83      -0.3761      1.00000
     84      -0.3478      1.00000
     85      -0.3424      1.00000
     86      -0.3333      1.00000
     87      -0.3124      1.00000
     88      -0.2992      1.00000
     89      -0.2656      1.00000
     90      -0.2563      1.00000
     91      -0.2366      1.00000
     92      -0.2208      1.00000
     93      -0.2150      1.00000
     94      -0.2122      1.00000
     95      -0.2006      1.00000
     96      -0.1040      1.00000
     97      -0.0979      1.00000
     98      -0.0886      1.00000
     99      -0.0661      1.00000
    100      -0.0645      1.00000
    101      -0.0410      1.00000
    102      -0.0025      1.00000
    103      -0.0022      1.00000
    104       0.0026      1.00000
    105       0.0047      1.00000
    106       0.0269      1.00000
    107       0.0344      1.00000
    108       0.0606      1.00000
    109       0.0667      1.00000
    110       0.0892      0.99999
    111       0.0937      0.99999
    112       0.1006      0.99999
    113       0.1096      0.99999
    114       0.1188      0.99999
    115       0.1831      0.99999
    116       0.2029      0.99998
    117       0.2125      0.99998
    118       0.2177      0.99998
    119       0.2257      0.99998
    120       0.2355      0.99997
    121       0.2357      0.99997
    122       0.2693      0.99996
    123       0.3010      0.99995
    124       0.3269      0.99994
    125       0.3356      0.99993
    126       0.3509      0.99992
    127       0.3513      0.99992
    128       0.3773      0.99990
    129       0.3987      0.99987
    130       0.4071      0.99986
    131       0.4246      0.99983
    132       0.4363      0.99981
    133       0.4410      0.99980
    134       0.4465      0.99979
    135       0.4660      0.99975
    136       0.5476      0.99943
    137       0.5955      0.99908
    138       0.6104      0.99893
    139       0.6666      0.99812
    140       0.6783      0.99789
    141       0.6977      0.99744
    142       0.7632      0.99508
    143       0.7798      0.99420
    144       0.7867      0.99378
    145       0.8276      0.99068
    146       0.8480      0.98859
    147       0.8542      0.98787
    148       0.8657      0.98641
    149       0.8992      0.98110
    150       0.9096      0.97907
    151       0.9548      0.96751
    152       0.9565      0.96697
    153       0.9694      0.96258
    154       0.9708      0.96210
    155       0.9997      0.95000
    156       1.0256      0.93620
    157       1.0288      0.93422
    158       1.0378      0.92852
    159       1.0522      0.91836
    160       1.0552      0.91607
    161       1.0693      0.90455
    162       1.0892      0.88592
    163       1.1171      0.85458
    164       1.1793      0.75923
    165       1.1860      0.74690
    166       1.2049      0.70952
    167       1.2134      0.69161
    168       1.2351      0.64366
    169       1.2564      0.59325
    170       1.2868      0.51838
    171       1.2876      0.51655
    172       1.2943      0.49967
    173       1.2980      0.49057
    174       1.3090      0.46315
    175       1.3117      0.45641
    176       1.3189      0.43854
    177       1.3369      0.39492
    178       1.3628      0.33496
    179       1.3817      0.29410
    180       1.4311      0.20282
    181       1.4333      0.19917
    182       1.4413      0.18677
    183       1.4486      0.17592
    184       1.4586      0.16194
    185       1.4610      0.15866
    186       1.4619      0.15754
    187       1.5439      0.07604
    188       1.5626      0.06389
    189       1.5773      0.05567
    190       1.5812      0.05363
    191       1.5823      0.05311
    192       1.6400      0.03053
    193       1.6846      0.01976
    194       1.7065      0.01593
    195       2.1731      0.00015
    196       2.2083      0.00011
    197       2.2752      0.00005
    198       2.4790      0.00001
    199       2.7606      0.00000
    200       2.8065      0.00000
    201       2.8388      0.00000
    202       2.8486      0.00000
    203       2.8763      0.00000
    204       3.1122      0.00000
    205       3.2986      0.00000
    206       3.3225      0.00000
    207       3.3435      0.00000
    208       3.4094      0.00000
    209       3.7198      0.00000
    210       3.8045      0.00000
    211       3.8658      0.00000
    212       4.0348      0.00000
    213       4.0818      0.00000
    214       4.1745      0.00000
    215       4.3882      0.00000
    216       4.4886      0.00000
    217       4.5276      0.00000
    218       4.7695      0.00000
    219       5.5654      0.00000
    220       5.7904      0.00000
    221       5.8934      0.00000
    222       5.9573      0.00000
    223       6.2326      0.00000
    224       6.2687      0.00000
    225       6.2936      0.00000
    226       6.3030      0.00000
    227       6.3824      0.00000
    228       6.5706      0.00000
    229       7.1226      0.00000
    230       7.2094      0.00000
    231       7.4756      0.00000
    232       7.6708      0.00000
    233       7.8222      0.00000
    234       7.9474      0.00000
    235       7.9644      0.00000
    236       8.0653      0.00000
    237       8.1796      0.00000
    238       8.1798      0.00000
    239       8.2953      0.00000
    240       8.3087      0.00000
    241       8.4739      0.00000
    242       8.6170      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7077      1.00000
      2      -6.7627      1.00000
      3      -5.9765      1.00000
      4      -5.3011      1.00000
      5      -5.0008      1.00000
      6      -4.6476      1.00000
      7      -4.4529      1.00000
      8      -4.2448      1.00000
      9      -4.2081      1.00000
     10      -3.8075      1.00000
     11      -3.4906      1.00000
     12      -3.2681      1.00000
     13      -3.1931      1.00000
     14      -3.1579      1.00000
     15      -3.1245      1.00000
     16      -2.9042      1.00000
     17      -2.7751      1.00000
     18      -2.6608      1.00000
     19      -2.6407      1.00000
     20      -2.6206      1.00000
     21      -2.4274      1.00000
     22      -2.2191      1.00000
     23      -2.2049      1.00000
     24      -2.1628      1.00000
     25      -2.1418      1.00000
     26      -2.0792      1.00000
     27      -1.9180      1.00000
     28      -1.9161      1.00000
     29      -1.9095      1.00000
     30      -1.8754      1.00000
     31      -1.8671      1.00000
     32      -1.8439      1.00000
     33      -1.7873      1.00000
     34      -1.7595      1.00000
     35      -1.7545      1.00000
     36      -1.6743      1.00000
     37      -1.6558      1.00000
     38      -1.6418      1.00000
     39      -1.6335      1.00000
     40      -1.5943      1.00000
     41      -1.5799      1.00000
     42      -1.5146      1.00000
     43      -1.5061      1.00000
     44      -1.4393      1.00000
     45      -1.3842      1.00000
     46      -1.3710      1.00000
     47      -1.3603      1.00000
     48      -1.3497      1.00000
     49      -1.2989      1.00000
     50      -1.2871      1.00000
     51      -1.2713      1.00000
     52      -1.2098      1.00000
     53      -1.2022      1.00000
     54      -1.1151      1.00000
     55      -1.0887      1.00000
     56      -1.0759      1.00000
     57      -1.0563      1.00000
     58      -0.9645      1.00000
     59      -0.9314      1.00000
     60      -0.9145      1.00000
     61      -0.8768      1.00000
     62      -0.8582      1.00000
     63      -0.8378      1.00000
     64      -0.7995      1.00000
     65      -0.7571      1.00000
     66      -0.6953      1.00000
     67      -0.6701      1.00000
     68      -0.6426      1.00000
     69      -0.6217      1.00000
     70      -0.6191      1.00000
     71      -0.5932      1.00000
     72      -0.5659      1.00000
     73      -0.5123      1.00000
     74      -0.4938      1.00000
     75      -0.4885      1.00000
     76      -0.4366      1.00000
     77      -0.4246      1.00000
     78      -0.4099      1.00000
     79      -0.3660      1.00000
     80      -0.3457      1.00000
     81      -0.3183      1.00000
     82      -0.3021      1.00000
     83      -0.3003      1.00000
     84      -0.2805      1.00000
     85      -0.2788      1.00000
     86      -0.2657      1.00000
     87      -0.2396      1.00000
     88      -0.2340      1.00000
     89      -0.2270      1.00000
     90      -0.2109      1.00000
     91      -0.2041      1.00000
     92      -0.1995      1.00000
     93      -0.1881      1.00000
     94      -0.1800      1.00000
     95      -0.1740      1.00000
     96      -0.1687      1.00000
     97      -0.1504      1.00000
     98      -0.1470      1.00000
     99      -0.1427      1.00000
    100      -0.1344      1.00000
    101      -0.1137      1.00000
    102      -0.0939      1.00000
    103      -0.0885      1.00000
    104      -0.0767      1.00000
    105      -0.0326      1.00000
    106      -0.0237      1.00000
    107      -0.0140      1.00000
    108      -0.0035      1.00000
    109       0.0004      1.00000
    110       0.0026      1.00000
    111       0.0092      1.00000
    112       0.0241      1.00000
    113       0.0527      1.00000
    114       0.0860      0.99999
    115       0.0968      0.99999
    116       0.1016      0.99999
    117       0.1727      0.99999
    118       0.2376      0.99997
    119       0.2599      0.99997
    120       0.3080      0.99995
    121       0.3343      0.99993
    122       0.3423      0.99993
    123       0.3617      0.99991
    124       0.3903      0.99988
    125       0.4025      0.99987
    126       0.4211      0.99984
    127       0.4293      0.99982
    128       0.4920      0.99967
    129       0.5009      0.99964
    130       0.5273      0.99953
    131       0.5407      0.99947
    132       0.5620      0.99934
    133       0.5821      0.99919
    134       0.6124      0.99891
    135       0.6381      0.99859
    136       0.6513      0.99839
    137       0.6786      0.99788
    138       0.7013      0.99734
    139       0.7107      0.99709
    140       0.7325      0.99638
    141       0.7414      0.99604
    142       0.7735      0.99455
    143       0.8035      0.99266
    144       0.8055      0.99251
    145       0.8209      0.99127
    146       0.8276      0.99068
    147       0.8478      0.98861
    148       0.8617      0.98694
    149       0.8846      0.98362
    150       0.8887      0.98296
    151       0.9255      0.97557
    152       0.9422      0.97125
    153       0.9614      0.96537
    154       0.9744      0.96076
    155       0.9927      0.95324
    156       1.0213      0.93873
    157       1.0271      0.93527
    158       1.0300      0.93353
    159       1.0495      0.92030
    160       1.0889      0.88627
    161       1.1024      0.87195
    162       1.1151      0.85703
    163       1.1191      0.85213
    164       1.1521      0.80550
    165       1.1700      0.77586
    166       1.1810      0.75624
    167       1.1925      0.73441
    168       1.1983      0.72289
    169       1.2209      0.67552
    170       1.2340      0.64614
    171       1.2646      0.57336
    172       1.2683      0.56434
    173       1.2742      0.54987
    174       1.2886      0.51387
    175       1.3000      0.48541
    176       1.3155      0.44704
    177       1.3507      0.36240
    178       1.3525      0.35812
    179       1.3544      0.35375
    180       1.3764      0.30533
    181       1.3800      0.29770
    182       1.3995      0.25867
    183       1.4129      0.23374
    184       1.4262      0.21075
    185       1.4409      0.18742
    186       1.4520      0.17105
    187       1.4616      0.15783
    188       1.4662      0.15192
    189       1.4892      0.12449
    190       1.4980      0.11529
    191       1.5100      0.10359
    192       1.5259      0.08971
    193       1.5309      0.08573
    194       1.5883      0.05015
    195       1.7227      0.01358
    196       1.7375      0.01173
    197       1.7410      0.01134
    198       1.9032      0.00226
    199       1.9455      0.00148
    200       1.9805      0.00104
    201       2.1118      0.00028
    202       2.1611      0.00017
    203       2.3527      0.00003
    204       2.6576      0.00000
    205       2.9773      0.00000
    206       3.1655      0.00000
    207       3.2808      0.00000
    208       3.5677      0.00000
    209       4.0511      0.00000
    210       4.3540      0.00000
    211       4.3984      0.00000
    212       4.4386      0.00000
    213       4.8484      0.00000
    214       5.1008      0.00000
    215       5.1514      0.00000
    216       5.1898      0.00000
    217       5.2505      0.00000
    218       5.3164      0.00000
    219       5.5345      0.00000
    220       5.6506      0.00000
    221       5.9952      0.00000
    222       6.1293      0.00000
    223       6.1606      0.00000
    224       6.3562      0.00000
    225       6.7427      0.00000
    226       6.8764      0.00000
    227       6.9797      0.00000
    228       7.0508      0.00000
    229       7.2878      0.00000
    230       7.4224      0.00000
    231       7.5310      0.00000
    232       7.6391      0.00000
    233       7.8144      0.00000
    234       7.8766      0.00000
    235       8.0092      0.00000
    236       8.1131      0.00000
    237       8.1492      0.00000
    238       8.2327      0.00000
    239       8.2605      0.00000
    240       8.4300      0.00000
    241       8.4974      0.00000
    242       8.7716      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7070      1.00000
      2      -6.3540      1.00000
      3      -5.9239      1.00000
      4      -5.4023      1.00000
      5      -5.3450      1.00000
      6      -4.9697      1.00000
      7      -4.6635      1.00000
      8      -4.4694      1.00000
      9      -4.1666      1.00000
     10      -3.8824      1.00000
     11      -3.2927      1.00000
     12      -3.2869      1.00000
     13      -3.1618      1.00000
     14      -2.6733      1.00000
     15      -2.6233      1.00000
     16      -2.5983      1.00000
     17      -2.5886      1.00000
     18      -2.5857      1.00000
     19      -2.5311      1.00000
     20      -2.4895      1.00000
     21      -2.4836      1.00000
     22      -2.4027      1.00000
     23      -2.3681      1.00000
     24      -2.2311      1.00000
     25      -2.2101      1.00000
     26      -2.0898      1.00000
     27      -2.0557      1.00000
     28      -2.0324      1.00000
     29      -1.9823      1.00000
     30      -1.9786      1.00000
     31      -1.9655      1.00000
     32      -1.9395      1.00000
     33      -1.8888      1.00000
     34      -1.8837      1.00000
     35      -1.8685      1.00000
     36      -1.8103      1.00000
     37      -1.7875      1.00000
     38      -1.7507      1.00000
     39      -1.7292      1.00000
     40      -1.6056      1.00000
     41      -1.5128      1.00000
     42      -1.4947      1.00000
     43      -1.4443      1.00000
     44      -1.4119      1.00000
     45      -1.4029      1.00000
     46      -1.3903      1.00000
     47      -1.3081      1.00000
     48      -1.2687      1.00000
     49      -1.2518      1.00000
     50      -1.1873      1.00000
     51      -1.1400      1.00000
     52      -1.1233      1.00000
     53      -1.1022      1.00000
     54      -1.0665      1.00000
     55      -1.0395      1.00000
     56      -1.0033      1.00000
     57      -0.9971      1.00000
     58      -0.9808      1.00000
     59      -0.9170      1.00000
     60      -0.8730      1.00000
     61      -0.8651      1.00000
     62      -0.8533      1.00000
     63      -0.8354      1.00000
     64      -0.8320      1.00000
     65      -0.8075      1.00000
     66      -0.7591      1.00000
     67      -0.7106      1.00000
     68      -0.6937      1.00000
     69      -0.6821      1.00000
     70      -0.6582      1.00000
     71      -0.6068      1.00000
     72      -0.5888      1.00000
     73      -0.5199      1.00000
     74      -0.5101      1.00000
     75      -0.4981      1.00000
     76      -0.4937      1.00000
     77      -0.4782      1.00000
     78      -0.4690      1.00000
     79      -0.4536      1.00000
     80      -0.4404      1.00000
     81      -0.4277      1.00000
     82      -0.4191      1.00000
     83      -0.4080      1.00000
     84      -0.3852      1.00000
     85      -0.3752      1.00000
     86      -0.3449      1.00000
     87      -0.3202      1.00000
     88      -0.3087      1.00000
     89      -0.2977      1.00000
     90      -0.2923      1.00000
     91      -0.2793      1.00000
     92      -0.2777      1.00000
     93      -0.2445      1.00000
     94      -0.2174      1.00000
     95      -0.2080      1.00000
     96      -0.1747      1.00000
     97      -0.1520      1.00000
     98      -0.1472      1.00000
     99      -0.1341      1.00000
    100      -0.1098      1.00000
    101      -0.1010      1.00000
    102      -0.0814      1.00000
    103      -0.0672      1.00000
    104      -0.0658      1.00000
    105      -0.0403      1.00000
    106      -0.0371      1.00000
    107      -0.0061      1.00000
    108       0.0159      1.00000
    109       0.0370      1.00000
    110       0.0443      1.00000
    111       0.0492      1.00000
    112       0.0568      1.00000
    113       0.0686      1.00000
    114       0.1687      0.99999
    115       0.1908      0.99998
    116       0.2095      0.99998
    117       0.2643      0.99997
    118       0.2739      0.99996
    119       0.2877      0.99996
    120       0.2968      0.99995
    121       0.3183      0.99994
    122       0.3458      0.99992
    123       0.3496      0.99992
    124       0.3745      0.99990
    125       0.3862      0.99989
    126       0.3967      0.99987
    127       0.4054      0.99986
    128       0.4075      0.99986
    129       0.4140      0.99985
    130       0.4354      0.99981
    131       0.4511      0.99978
    132       0.4898      0.99968
    133       0.5110      0.99960
    134       0.5402      0.99947
    135       0.5766      0.99924
    136       0.5964      0.99907
    137       0.6628      0.99819
    138       0.6718      0.99802
    139       0.6857      0.99773
    140       0.7057      0.99723
    141       0.7113      0.99707
    142       0.7247      0.99665
    143       0.7560      0.99542
    144       0.7641      0.99504
    145       0.7775      0.99433
    146       0.7884      0.99368
    147       0.8118      0.99203
    148       0.8359      0.98987
    149       0.8615      0.98696
    150       0.8684      0.98605
    151       0.8795      0.98443
    152       0.8972      0.98147
    153       0.9068      0.97965
    154       0.9228      0.97619
    155       0.9341      0.97343
    156       0.9475      0.96973
    157       0.9583      0.96641
    158       0.9734      0.96111
    159       0.9869      0.95575
    160       1.0085      0.94566
    161       1.0547      0.91640
    162       1.0736      0.90080
    163       1.1241      0.84570
    164       1.1387      0.82557
    165       1.2313      0.65229
    166       1.2405      0.63119
    167       1.2471      0.61558
    168       1.2561      0.59405
    169       1.2652      0.57190
    170       1.3083      0.46468
    171       1.3261      0.42082
    172       1.3386      0.39087
    173       1.3517      0.36017
    174       1.3650      0.33008
    175       1.3687      0.32186
    176       1.3737      0.31111
    177       1.3775      0.30303
    178       1.3846      0.28819
    179       1.3895      0.27833
    180       1.4004      0.25690
    181       1.4061      0.24609
    182       1.4490      0.17533
    183       1.4766      0.13892
    184       1.4859      0.12815
    185       1.4899      0.12375
    186       1.4926      0.12090
    187       1.5190      0.09548
    188       1.5341      0.08324
    189       1.5770      0.05582
    190       1.5852      0.05164
    191       1.5954      0.04687
    192       1.6599      0.02515
    193       1.8634      0.00336
    194       1.8834      0.00275
    195       1.8999      0.00234
    196       2.0395      0.00058
    197       2.0892      0.00035
    198       2.4269      0.00001
    199       2.5381      0.00000
    200       2.6001      0.00000
    201       2.8886      0.00000
    202       2.9875      0.00000
    203       3.1069      0.00000
    204       3.1265      0.00000
    205       3.1999      0.00000
    206       3.2726      0.00000
    207       3.2947      0.00000
    208       3.3649      0.00000
    209       3.6312      0.00000
    210       3.8860      0.00000
    211       4.0052      0.00000
    212       4.1076      0.00000
    213       4.4687      0.00000
    214       4.5826      0.00000
    215       4.6321      0.00000
    216       4.7783      0.00000
    217       5.0055      0.00000
    218       5.1138      0.00000
    219       5.1577      0.00000
    220       5.2209      0.00000
    221       5.3940      0.00000
    222       5.4801      0.00000
    223       5.5945      0.00000
    224       6.0581      0.00000
    225       6.2930      0.00000
    226       6.4723      0.00000
    227       6.6246      0.00000
    228       6.8787      0.00000
    229       6.9060      0.00000
    230       6.9758      0.00000
    231       7.3846      0.00000
    232       7.5248      0.00000
    233       7.6794      0.00000
    234       7.7205      0.00000
    235       7.8739      0.00000
    236       7.9238      0.00000
    237       8.1219      0.00000
    238       8.2749      0.00000
    239       8.4113      0.00000
    240       8.5383      0.00000
    241       8.7010      0.00000
    242       8.8248      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7070      1.00000
      2      -6.3540      1.00000
      3      -5.9239      1.00000
      4      -5.4023      1.00000
      5      -5.3450      1.00000
      6      -4.9697      1.00000
      7      -4.6635      1.00000
      8      -4.4694      1.00000
      9      -4.1666      1.00000
     10      -3.8824      1.00000
     11      -3.2927      1.00000
     12      -3.2869      1.00000
     13      -3.1618      1.00000
     14      -2.6733      1.00000
     15      -2.6233      1.00000
     16      -2.5983      1.00000
     17      -2.5886      1.00000
     18      -2.5857      1.00000
     19      -2.5311      1.00000
     20      -2.4895      1.00000
     21      -2.4836      1.00000
     22      -2.4027      1.00000
     23      -2.3681      1.00000
     24      -2.2311      1.00000
     25      -2.2101      1.00000
     26      -2.0898      1.00000
     27      -2.0557      1.00000
     28      -2.0324      1.00000
     29      -1.9823      1.00000
     30      -1.9786      1.00000
     31      -1.9654      1.00000
     32      -1.9395      1.00000
     33      -1.8888      1.00000
     34      -1.8837      1.00000
     35      -1.8685      1.00000
     36      -1.8103      1.00000
     37      -1.7875      1.00000
     38      -1.7507      1.00000
     39      -1.7292      1.00000
     40      -1.6056      1.00000
     41      -1.5128      1.00000
     42      -1.4947      1.00000
     43      -1.4443      1.00000
     44      -1.4119      1.00000
     45      -1.4029      1.00000
     46      -1.3903      1.00000
     47      -1.3081      1.00000
     48      -1.2687      1.00000
     49      -1.2518      1.00000
     50      -1.1873      1.00000
     51      -1.1400      1.00000
     52      -1.1233      1.00000
     53      -1.1022      1.00000
     54      -1.0665      1.00000
     55      -1.0395      1.00000
     56      -1.0033      1.00000
     57      -0.9971      1.00000
     58      -0.9808      1.00000
     59      -0.9170      1.00000
     60      -0.8730      1.00000
     61      -0.8651      1.00000
     62      -0.8533      1.00000
     63      -0.8354      1.00000
     64      -0.8320      1.00000
     65      -0.8075      1.00000
     66      -0.7591      1.00000
     67      -0.7106      1.00000
     68      -0.6937      1.00000
     69      -0.6821      1.00000
     70      -0.6582      1.00000
     71      -0.6068      1.00000
     72      -0.5888      1.00000
     73      -0.5199      1.00000
     74      -0.5101      1.00000
     75      -0.4981      1.00000
     76      -0.4937      1.00000
     77      -0.4782      1.00000
     78      -0.4690      1.00000
     79      -0.4536      1.00000
     80      -0.4404      1.00000
     81      -0.4277      1.00000
     82      -0.4191      1.00000
     83      -0.4079      1.00000
     84      -0.3852      1.00000
     85      -0.3752      1.00000
     86      -0.3449      1.00000
     87      -0.3202      1.00000
     88      -0.3087      1.00000
     89      -0.2977      1.00000
     90      -0.2923      1.00000
     91      -0.2793      1.00000
     92      -0.2777      1.00000
     93      -0.2445      1.00000
     94      -0.2174      1.00000
     95      -0.2080      1.00000
     96      -0.1747      1.00000
     97      -0.1520      1.00000
     98      -0.1472      1.00000
     99      -0.1341      1.00000
    100      -0.1098      1.00000
    101      -0.1010      1.00000
    102      -0.0814      1.00000
    103      -0.0672      1.00000
    104      -0.0658      1.00000
    105      -0.0403      1.00000
    106      -0.0371      1.00000
    107      -0.0061      1.00000
    108       0.0159      1.00000
    109       0.0370      1.00000
    110       0.0443      1.00000
    111       0.0492      1.00000
    112       0.0568      1.00000
    113       0.0686      1.00000
    114       0.1687      0.99999
    115       0.1908      0.99998
    116       0.2095      0.99998
    117       0.2643      0.99997
    118       0.2739      0.99996
    119       0.2877      0.99996
    120       0.2968      0.99995
    121       0.3183      0.99994
    122       0.3458      0.99992
    123       0.3496      0.99992
    124       0.3745      0.99990
    125       0.3862      0.99989
    126       0.3967      0.99987
    127       0.4053      0.99986
    128       0.4075      0.99986
    129       0.4140      0.99985
    130       0.4354      0.99981
    131       0.4511      0.99978
    132       0.4898      0.99968
    133       0.5110      0.99960
    134       0.5402      0.99947
    135       0.5767      0.99924
    136       0.5964      0.99907
    137       0.6628      0.99819
    138       0.6717      0.99802
    139       0.6857      0.99773
    140       0.7057      0.99723
    141       0.7113      0.99707
    142       0.7247      0.99665
    143       0.7560      0.99542
    144       0.7641      0.99504
    145       0.7775      0.99433
    146       0.7884      0.99368
    147       0.8118      0.99203
    148       0.8359      0.98987
    149       0.8615      0.98696
    150       0.8684      0.98605
    151       0.8795      0.98443
    152       0.8972      0.98147
    153       0.9068      0.97965
    154       0.9228      0.97619
    155       0.9341      0.97343
    156       0.9475      0.96973
    157       0.9583      0.96641
    158       0.9734      0.96111
    159       0.9869      0.95576
    160       1.0085      0.94566
    161       1.0548      0.91640
    162       1.0736      0.90080
    163       1.1241      0.84570
    164       1.1387      0.82557
    165       1.2313      0.65230
    166       1.2405      0.63118
    167       1.2471      0.61557
    168       1.2561      0.59405
    169       1.2652      0.57188
    170       1.3083      0.46468
    171       1.3261      0.42083
    172       1.3386      0.39087
    173       1.3517      0.36017
    174       1.3650      0.33008
    175       1.3687      0.32186
    176       1.3737      0.31111
    177       1.3775      0.30302
    178       1.3846      0.28819
    179       1.3895      0.27833
    180       1.4004      0.25689
    181       1.4061      0.24609
    182       1.4490      0.17533
    183       1.4766      0.13893
    184       1.4859      0.12815
    185       1.4899      0.12374
    186       1.4926      0.12090
    187       1.5190      0.09548
    188       1.5341      0.08324
    189       1.5770      0.05582
    190       1.5852      0.05164
    191       1.5954      0.04687
    192       1.6599      0.02515
    193       1.8634      0.00336
    194       1.8835      0.00275
    195       1.8999      0.00234
    196       2.0395      0.00058
    197       2.0892      0.00035
    198       2.4269      0.00001
    199       2.5381      0.00000
    200       2.6001      0.00000
    201       2.8886      0.00000
    202       2.9874      0.00000
    203       3.1069      0.00000
    204       3.1265      0.00000
    205       3.1998      0.00000
    206       3.2726      0.00000
    207       3.2947      0.00000
    208       3.3649      0.00000
    209       3.6312      0.00000
    210       3.8860      0.00000
    211       4.0052      0.00000
    212       4.1076      0.00000
    213       4.4687      0.00000
    214       4.5826      0.00000
    215       4.6321      0.00000
    216       4.7782      0.00000
    217       5.0055      0.00000
    218       5.1139      0.00000
    219       5.1577      0.00000
    220       5.2208      0.00000
    221       5.3941      0.00000
    222       5.4801      0.00000
    223       5.5944      0.00000
    224       6.0581      0.00000
    225       6.2932      0.00000
    226       6.4721      0.00000
    227       6.6247      0.00000
    228       6.8787      0.00000
    229       6.9059      0.00000
    230       6.9759      0.00000
    231       7.3845      0.00000
    232       7.5248      0.00000
    233       7.6795      0.00000
    234       7.7203      0.00000
    235       7.8739      0.00000
    236       7.9237      0.00000
    237       8.1221      0.00000
    238       8.2749      0.00000
    239       8.4115      0.00000
    240       8.5383      0.00000
    241       8.6922      0.00000
    242       8.8148      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7077      1.00000
      2      -6.7627      1.00000
      3      -5.9764      1.00000
      4      -5.3011      1.00000
      5      -5.0009      1.00000
      6      -4.6476      1.00000
      7      -4.4528      1.00000
      8      -4.2448      1.00000
      9      -4.2081      1.00000
     10      -3.8075      1.00000
     11      -3.4906      1.00000
     12      -3.2681      1.00000
     13      -3.1931      1.00000
     14      -3.1579      1.00000
     15      -3.1245      1.00000
     16      -2.9042      1.00000
     17      -2.7751      1.00000
     18      -2.6608      1.00000
     19      -2.6408      1.00000
     20      -2.6206      1.00000
     21      -2.4274      1.00000
     22      -2.2191      1.00000
     23      -2.2049      1.00000
     24      -2.1628      1.00000
     25      -2.1418      1.00000
     26      -2.0792      1.00000
     27      -1.9180      1.00000
     28      -1.9161      1.00000
     29      -1.9095      1.00000
     30      -1.8754      1.00000
     31      -1.8671      1.00000
     32      -1.8439      1.00000
     33      -1.7873      1.00000
     34      -1.7595      1.00000
     35      -1.7544      1.00000
     36      -1.6743      1.00000
     37      -1.6558      1.00000
     38      -1.6418      1.00000
     39      -1.6335      1.00000
     40      -1.5943      1.00000
     41      -1.5799      1.00000
     42      -1.5146      1.00000
     43      -1.5061      1.00000
     44      -1.4393      1.00000
     45      -1.3841      1.00000
     46      -1.3710      1.00000
     47      -1.3603      1.00000
     48      -1.3497      1.00000
     49      -1.2989      1.00000
     50      -1.2871      1.00000
     51      -1.2714      1.00000
     52      -1.2098      1.00000
     53      -1.2022      1.00000
     54      -1.1151      1.00000
     55      -1.0887      1.00000
     56      -1.0759      1.00000
     57      -1.0563      1.00000
     58      -0.9645      1.00000
     59      -0.9313      1.00000
     60      -0.9145      1.00000
     61      -0.8768      1.00000
     62      -0.8583      1.00000
     63      -0.8377      1.00000
     64      -0.7995      1.00000
     65      -0.7571      1.00000
     66      -0.6953      1.00000
     67      -0.6701      1.00000
     68      -0.6426      1.00000
     69      -0.6217      1.00000
     70      -0.6191      1.00000
     71      -0.5932      1.00000
     72      -0.5659      1.00000
     73      -0.5123      1.00000
     74      -0.4938      1.00000
     75      -0.4885      1.00000
     76      -0.4366      1.00000
     77      -0.4246      1.00000
     78      -0.4099      1.00000
     79      -0.3660      1.00000
     80      -0.3457      1.00000
     81      -0.3183      1.00000
     82      -0.3021      1.00000
     83      -0.3003      1.00000
     84      -0.2806      1.00000
     85      -0.2788      1.00000
     86      -0.2657      1.00000
     87      -0.2396      1.00000
     88      -0.2340      1.00000
     89      -0.2270      1.00000
     90      -0.2109      1.00000
     91      -0.2041      1.00000
     92      -0.1995      1.00000
     93      -0.1881      1.00000
     94      -0.1800      1.00000
     95      -0.1740      1.00000
     96      -0.1687      1.00000
     97      -0.1504      1.00000
     98      -0.1470      1.00000
     99      -0.1427      1.00000
    100      -0.1344      1.00000
    101      -0.1137      1.00000
    102      -0.0939      1.00000
    103      -0.0885      1.00000
    104      -0.0767      1.00000
    105      -0.0326      1.00000
    106      -0.0237      1.00000
    107      -0.0140      1.00000
    108      -0.0035      1.00000
    109       0.0004      1.00000
    110       0.0026      1.00000
    111       0.0092      1.00000
    112       0.0241      1.00000
    113       0.0527      1.00000
    114       0.0860      0.99999
    115       0.0968      0.99999
    116       0.1016      0.99999
    117       0.1727      0.99999
    118       0.2377      0.99997
    119       0.2599      0.99997
    120       0.3080      0.99995
    121       0.3343      0.99993
    122       0.3423      0.99993
    123       0.3617      0.99991
    124       0.3903      0.99988
    125       0.4025      0.99987
    126       0.4211      0.99984
    127       0.4293      0.99982
    128       0.4920      0.99967
    129       0.5009      0.99964
    130       0.5273      0.99953
    131       0.5407      0.99947
    132       0.5620      0.99934
    133       0.5821      0.99919
    134       0.6124      0.99891
    135       0.6381      0.99859
    136       0.6513      0.99839
    137       0.6786      0.99788
    138       0.7013      0.99734
    139       0.7107      0.99709
    140       0.7325      0.99638
    141       0.7414      0.99604
    142       0.7735      0.99455
    143       0.8035      0.99266
    144       0.8056      0.99251
    145       0.8209      0.99127
    146       0.8276      0.99068
    147       0.8478      0.98861
    148       0.8617      0.98694
    149       0.8846      0.98362
    150       0.8887      0.98296
    151       0.9255      0.97557
    152       0.9422      0.97125
    153       0.9614      0.96537
    154       0.9744      0.96076
    155       0.9927      0.95324
    156       1.0213      0.93873
    157       1.0271      0.93527
    158       1.0300      0.93352
    159       1.0495      0.92030
    160       1.0889      0.88627
    161       1.1024      0.87196
    162       1.1151      0.85703
    163       1.1191      0.85213
    164       1.1521      0.80550
    165       1.1700      0.77586
    166       1.1810      0.75624
    167       1.1925      0.73441
    168       1.1983      0.72289
    169       1.2209      0.67552
    170       1.2340      0.64615
    171       1.2646      0.57335
    172       1.2683      0.56433
    173       1.2742      0.54986
    174       1.2886      0.51387
    175       1.3000      0.48542
    176       1.3155      0.44704
    177       1.3507      0.36241
    178       1.3525      0.35812
    179       1.3544      0.35376
    180       1.3764      0.30534
    181       1.3800      0.29770
    182       1.3995      0.25866
    183       1.4129      0.23374
    184       1.4262      0.21075
    185       1.4409      0.18744
    186       1.4520      0.17105
    187       1.4616      0.15783
    188       1.4661      0.15192
    189       1.4892      0.12450
    190       1.4980      0.11529
    191       1.5100      0.10360
    192       1.5259      0.08971
    193       1.5309      0.08573
    194       1.5883      0.05015
    195       1.7227      0.01358
    196       1.7375      0.01173
    197       1.7410      0.01134
    198       1.9032      0.00226
    199       1.9455      0.00148
    200       1.9805      0.00104
    201       2.1117      0.00028
    202       2.1611      0.00017
    203       2.3527      0.00003
    204       2.6576      0.00000
    205       2.9773      0.00000
    206       3.1655      0.00000
    207       3.2808      0.00000
    208       3.5676      0.00000
    209       4.0512      0.00000
    210       4.3540      0.00000
    211       4.3984      0.00000
    212       4.4386      0.00000
    213       4.8483      0.00000
    214       5.1008      0.00000
    215       5.1514      0.00000
    216       5.1898      0.00000
    217       5.2506      0.00000
    218       5.3164      0.00000
    219       5.5344      0.00000
    220       5.6506      0.00000
    221       5.9954      0.00000
    222       6.1293      0.00000
    223       6.1606      0.00000
    224       6.3561      0.00000
    225       6.7426      0.00000
    226       6.8763      0.00000
    227       6.9797      0.00000
    228       7.0510      0.00000
    229       7.2877      0.00000
    230       7.4224      0.00000
    231       7.5313      0.00000
    232       7.6392      0.00000
    233       7.8144      0.00000
    234       7.8765      0.00000
    235       8.0091      0.00000
    236       8.1132      0.00000
    237       8.1493      0.00000
    238       8.2326      0.00000
    239       8.2604      0.00000
    240       8.4300      0.00000
    241       8.4976      0.00000
    242       8.7765      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7071      1.00000
      2      -6.2413      1.00000
      3      -6.0411      1.00000
      4      -5.7495      1.00000
      5      -4.9027      1.00000
      6      -4.8127      1.00000
      7      -4.5735      1.00000
      8      -4.4400      1.00000
      9      -4.3945      1.00000
     10      -4.1021      1.00000
     11      -3.3555      1.00000
     12      -3.3259      1.00000
     13      -3.1297      1.00000
     14      -2.8765      1.00000
     15      -2.6293      1.00000
     16      -2.5683      1.00000
     17      -2.4622      1.00000
     18      -2.4545      1.00000
     19      -2.4537      1.00000
     20      -2.4515      1.00000
     21      -2.3473      1.00000
     22      -2.3241      1.00000
     23      -2.2701      1.00000
     24      -2.2610      1.00000
     25      -2.2582      1.00000
     26      -2.2480      1.00000
     27      -2.1637      1.00000
     28      -2.1223      1.00000
     29      -2.0441      1.00000
     30      -2.0076      1.00000
     31      -1.9546      1.00000
     32      -1.9194      1.00000
     33      -1.9012      1.00000
     34      -1.8933      1.00000
     35      -1.8631      1.00000
     36      -1.6830      1.00000
     37      -1.6651      1.00000
     38      -1.6623      1.00000
     39      -1.6608      1.00000
     40      -1.5463      1.00000
     41      -1.5159      1.00000
     42      -1.5068      1.00000
     43      -1.4771      1.00000
     44      -1.4698      1.00000
     45      -1.4583      1.00000
     46      -1.4499      1.00000
     47      -1.2833      1.00000
     48      -1.2398      1.00000
     49      -1.2138      1.00000
     50      -1.2074      1.00000
     51      -1.2045      1.00000
     52      -1.1999      1.00000
     53      -1.0679      1.00000
     54      -1.0293      1.00000
     55      -1.0251      1.00000
     56      -1.0196      1.00000
     57      -1.0077      1.00000
     58      -0.9949      1.00000
     59      -0.9901      1.00000
     60      -0.9725      1.00000
     61      -0.9521      1.00000
     62      -0.9203      1.00000
     63      -0.8097      1.00000
     64      -0.7918      1.00000
     65      -0.7071      1.00000
     66      -0.7024      1.00000
     67      -0.6820      1.00000
     68      -0.6776      1.00000
     69      -0.6709      1.00000
     70      -0.6488      1.00000
     71      -0.6389      1.00000
     72      -0.5889      1.00000
     73      -0.5825      1.00000
     74      -0.5782      1.00000
     75      -0.5687      1.00000
     76      -0.5576      1.00000
     77      -0.5413      1.00000
     78      -0.5022      1.00000
     79      -0.4837      1.00000
     80      -0.4746      1.00000
     81      -0.4725      1.00000
     82      -0.4547      1.00000
     83      -0.3809      1.00000
     84      -0.3559      1.00000
     85      -0.3391      1.00000
     86      -0.3293      1.00000
     87      -0.3098      1.00000
     88      -0.2923      1.00000
     89      -0.2650      1.00000
     90      -0.2552      1.00000
     91      -0.2439      1.00000
     92      -0.2417      1.00000
     93      -0.2133      1.00000
     94      -0.2114      1.00000
     95      -0.2014      1.00000
     96      -0.1263      1.00000
     97      -0.0964      1.00000
     98      -0.0848      1.00000
     99      -0.0720      1.00000
    100      -0.0623      1.00000
    101      -0.0195      1.00000
    102      -0.0067      1.00000
    103       0.0014      1.00000
    104       0.0075      1.00000
    105       0.0221      1.00000
    106       0.0271      1.00000
    107       0.0347      1.00000
    108       0.0585      1.00000
    109       0.0687      1.00000
    110       0.0827      0.99999
    111       0.0972      0.99999
    112       0.1016      0.99999
    113       0.1164      0.99999
    114       0.1168      0.99999
    115       0.1857      0.99998
    116       0.2030      0.99998
    117       0.2136      0.99998
    118       0.2176      0.99998
    119       0.2252      0.99998
    120       0.2371      0.99997
    121       0.2437      0.99997
    122       0.2792      0.99996
    123       0.2995      0.99995
    124       0.3074      0.99995
    125       0.3410      0.99993
    126       0.3537      0.99992
    127       0.3577      0.99991
    128       0.3816      0.99989
    129       0.3930      0.99988
    130       0.4128      0.99985
    131       0.4246      0.99983
    132       0.4303      0.99982
    133       0.4427      0.99980
    134       0.4433      0.99980
    135       0.4656      0.99975
    136       0.5665      0.99931
    137       0.5963      0.99907
    138       0.6074      0.99896
    139       0.6613      0.99822
    140       0.6763      0.99793
    141       0.6988      0.99741
    142       0.7490      0.99573
    143       0.7762      0.99440
    144       0.7903      0.99356
    145       0.8160      0.99169
    146       0.8509      0.98826
    147       0.8562      0.98762
    148       0.8672      0.98620
    149       0.8897      0.98279
    150       0.9032      0.98036
    151       0.9450      0.97046
    152       0.9589      0.96619
    153       0.9703      0.96227
    154       0.9717      0.96174
    155       0.9966      0.95147
    156       1.0226      0.93795
    157       1.0330      0.93161
    158       1.0450      0.92358
    159       1.0488      0.92087
    160       1.0592      0.91293
    161       1.0686      0.90512
    162       1.0826      0.89243
    163       1.1097      0.86352
    164       1.1711      0.77395
    165       1.1741      0.76864
    166       1.2109      0.69688
    167       1.2221      0.67286
    168       1.2259      0.66448
    169       1.2709      0.55806
    170       1.2865      0.51923
    171       1.2902      0.50989
    172       1.2936      0.50140
    173       1.2976      0.49158
    174       1.3043      0.47466
    175       1.3104      0.45949
    176       1.3236      0.42688
    177       1.3362      0.39640
    178       1.3664      0.32704
    179       1.3761      0.30592
    180       1.4214      0.21896
    181       1.4302      0.20416
    182       1.4474      0.17776
    183       1.4551      0.16675
    184       1.4559      0.16561
    185       1.4606      0.15922
    186       1.4623      0.15695
    187       1.5439      0.07609
    188       1.5626      0.06390
    189       1.5733      0.05780
    190       1.5821      0.05321
    191       1.5864      0.05106
    192       1.6396      0.03065
    193       1.6844      0.01980
    194       1.7299      0.01266
    195       2.1209      0.00026
    196       2.2016      0.00011
    197       2.2583      0.00006
    198       2.5054      0.00001
    199       2.8001      0.00000
    200       2.8129      0.00000
    201       2.8414      0.00000
    202       2.8457      0.00000
    203       2.8804      0.00000
    204       3.1388      0.00000
    205       3.3035      0.00000
    206       3.3150      0.00000
    207       3.3423      0.00000
    208       3.4061      0.00000
    209       3.7296      0.00000
    210       3.7672      0.00000
    211       3.9238      0.00000
    212       4.0474      0.00000
    213       4.0819      0.00000
    214       4.2272      0.00000
    215       4.3449      0.00000
    216       4.4963      0.00000
    217       4.5207      0.00000
    218       4.7481      0.00000
    219       5.6489      0.00000
    220       5.8503      0.00000
    221       5.8967      0.00000
    222       5.9617      0.00000
    223       6.0378      0.00000
    224       6.2651      0.00000
    225       6.2752      0.00000
    226       6.3329      0.00000
    227       6.4052      0.00000
    228       6.5498      0.00000
    229       6.9807      0.00000
    230       7.3341      0.00000
    231       7.4537      0.00000
    232       7.6204      0.00000
    233       7.7974      0.00000
    234       7.9485      0.00000
    235       7.9609      0.00000
    236       8.1044      0.00000
    237       8.1653      0.00000
    238       8.1877      0.00000
    239       8.2852      0.00000
    240       8.3024      0.00000
    241       8.4061      0.00000
    242       8.6122      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7070      1.00000
      2      -6.3488      1.00000
      3      -5.9251      1.00000
      4      -5.4056      1.00000
      5      -5.3320      1.00000
      6      -5.0081      1.00000
      7      -4.6617      1.00000
      8      -4.4451      1.00000
      9      -4.1643      1.00000
     10      -3.8856      1.00000
     11      -3.2919      1.00000
     12      -3.2878      1.00000
     13      -3.1586      1.00000
     14      -2.6696      1.00000
     15      -2.6211      1.00000
     16      -2.6041      1.00000
     17      -2.5915      1.00000
     18      -2.5852      1.00000
     19      -2.5406      1.00000
     20      -2.4874      1.00000
     21      -2.4833      1.00000
     22      -2.4074      1.00000
     23      -2.3599      1.00000
     24      -2.2320      1.00000
     25      -2.2222      1.00000
     26      -2.0660      1.00000
     27      -2.0465      1.00000
     28      -2.0169      1.00000
     29      -2.0055      1.00000
     30      -1.9785      1.00000
     31      -1.9679      1.00000
     32      -1.9371      1.00000
     33      -1.8927      1.00000
     34      -1.8805      1.00000
     35      -1.8644      1.00000
     36      -1.8082      1.00000
     37      -1.7956      1.00000
     38      -1.7463      1.00000
     39      -1.7164      1.00000
     40      -1.6418      1.00000
     41      -1.4980      1.00000
     42      -1.4945      1.00000
     43      -1.4467      1.00000
     44      -1.4170      1.00000
     45      -1.4078      1.00000
     46      -1.3966      1.00000
     47      -1.2979      1.00000
     48      -1.2670      1.00000
     49      -1.2474      1.00000
     50      -1.1607      1.00000
     51      -1.1457      1.00000
     52      -1.1376      1.00000
     53      -1.1016      1.00000
     54      -1.0581      1.00000
     55      -1.0420      1.00000
     56      -1.0152      1.00000
     57      -0.9950      1.00000
     58      -0.9780      1.00000
     59      -0.9169      1.00000
     60      -0.8746      1.00000
     61      -0.8634      1.00000
     62      -0.8597      1.00000
     63      -0.8375      1.00000
     64      -0.8325      1.00000
     65      -0.8096      1.00000
     66      -0.7695      1.00000
     67      -0.7144      1.00000
     68      -0.6946      1.00000
     69      -0.6781      1.00000
     70      -0.6606      1.00000
     71      -0.6032      1.00000
     72      -0.5945      1.00000
     73      -0.5121      1.00000
     74      -0.5065      1.00000
     75      -0.4993      1.00000
     76      -0.4906      1.00000
     77      -0.4833      1.00000
     78      -0.4697      1.00000
     79      -0.4422      1.00000
     80      -0.4387      1.00000
     81      -0.4282      1.00000
     82      -0.4129      1.00000
     83      -0.4078      1.00000
     84      -0.3821      1.00000
     85      -0.3741      1.00000
     86      -0.3533      1.00000
     87      -0.3174      1.00000
     88      -0.3101      1.00000
     89      -0.3013      1.00000
     90      -0.2945      1.00000
     91      -0.2841      1.00000
     92      -0.2768      1.00000
     93      -0.2441      1.00000
     94      -0.2196      1.00000
     95      -0.2063      1.00000
     96      -0.1827      1.00000
     97      -0.1540      1.00000
     98      -0.1414      1.00000
     99      -0.1374      1.00000
    100      -0.1129      1.00000
    101      -0.0935      1.00000
    102      -0.0804      1.00000
    103      -0.0693      1.00000
    104      -0.0653      1.00000
    105      -0.0402      1.00000
    106      -0.0377      1.00000
    107      -0.0001      1.00000
    108       0.0267      1.00000
    109       0.0435      1.00000
    110       0.0451      1.00000
    111       0.0513      1.00000
    112       0.0545      1.00000
    113       0.0807      0.99999
    114       0.1747      0.99999
    115       0.1912      0.99998
    116       0.2015      0.99998
    117       0.2621      0.99997
    118       0.2842      0.99996
    119       0.2861      0.99996
    120       0.2977      0.99995
    121       0.3166      0.99994
    122       0.3404      0.99993
    123       0.3529      0.99992
    124       0.3699      0.99990
    125       0.3847      0.99989
    126       0.3937      0.99988
    127       0.4051      0.99986
    128       0.4076      0.99986
    129       0.4102      0.99986
    130       0.4380      0.99981
    131       0.4519      0.99978
    132       0.4919      0.99967
    133       0.5118      0.99960
    134       0.5422      0.99946
    135       0.5684      0.99930
    136       0.5904      0.99912
    137       0.6572      0.99829
    138       0.6688      0.99808
    139       0.6895      0.99764
    140       0.6944      0.99752
    141       0.7190      0.99683
    142       0.7341      0.99632
    143       0.7480      0.99577
    144       0.7597      0.99525
    145       0.7757      0.99443
    146       0.7965      0.99315
    147       0.8051      0.99254
    148       0.8434      0.98909
    149       0.8499      0.98837
    150       0.8725      0.98547
    151       0.8741      0.98524
    152       0.8966      0.98159
    153       0.9126      0.97847
    154       0.9178      0.97734
    155       0.9328      0.97376
    156       0.9494      0.96916
    157       0.9564      0.96699
    158       0.9748      0.96061
    159       0.9852      0.95647
    160       1.0060      0.94692
    161       1.0591      0.91304
    162       1.0716      0.90257
    163       1.1207      0.85009
    164       1.1375      0.82730
    165       1.2259      0.66429
    166       1.2413      0.62930
    167       1.2504      0.60785
    168       1.2559      0.59447
    169       1.2650      0.57246
    170       1.3040      0.47540
    171       1.3332      0.40377
    172       1.3343      0.40107
    173       1.3472      0.37051
    174       1.3629      0.33478
    175       1.3695      0.32014
    176       1.3723      0.31418
    177       1.3781      0.30167
    178       1.3845      0.28845
    179       1.3912      0.27479
    180       1.4027      0.25247
    181       1.4069      0.24466
    182       1.4447      0.18161
    183       1.4761      0.13951
    184       1.4822      0.13243
    185       1.4901      0.12360
    186       1.4973      0.11595
    187       1.5161      0.09804
    188       1.5300      0.08641
    189       1.5865      0.05103
    190       1.5919      0.04847
    191       1.5952      0.04697
    192       1.6576      0.02574
    193       1.8550      0.00365
    194       1.8894      0.00259
    195       1.9143      0.00202
    196       2.0302      0.00064
    197       2.0885      0.00036
    198       2.4332      0.00001
    199       2.5294      0.00000
    200       2.5921      0.00000
    201       2.8876      0.00000
    202       2.9778      0.00000
    203       3.0835      0.00000
    204       3.1320      0.00000
    205       3.2323      0.00000
    206       3.2641      0.00000
    207       3.3044      0.00000
    208       3.3929      0.00000
    209       3.6703      0.00000
    210       3.8860      0.00000
    211       4.0037      0.00000
    212       4.1226      0.00000
    213       4.4677      0.00000
    214       4.5972      0.00000
    215       4.6309      0.00000
    216       4.7331      0.00000
    217       4.9961      0.00000
    218       5.1058      0.00000
    219       5.1538      0.00000
    220       5.2054      0.00000
    221       5.4421      0.00000
    222       5.4686      0.00000
    223       5.6005      0.00000
    224       6.0551      0.00000
    225       6.2560      0.00000
    226       6.4845      0.00000
    227       6.5782      0.00000
    228       6.8760      0.00000
    229       6.8940      0.00000
    230       7.0998      0.00000
    231       7.3682      0.00000
    232       7.4605      0.00000
    233       7.6249      0.00000
    234       7.7107      0.00000
    235       7.8819      0.00000
    236       7.9585      0.00000
    237       8.0359      0.00000
    238       8.2724      0.00000
    239       8.5180      0.00000
    240       8.5703      0.00000
    241       8.6998      0.00000
    242       8.8808      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7071      1.00000
      2      -6.2413      1.00000
      3      -6.0411      1.00000
      4      -5.7495      1.00000
      5      -4.9027      1.00000
      6      -4.8128      1.00000
      7      -4.5735      1.00000
      8      -4.4400      1.00000
      9      -4.3945      1.00000
     10      -4.1020      1.00000
     11      -3.3555      1.00000
     12      -3.3259      1.00000
     13      -3.1297      1.00000
     14      -2.8765      1.00000
     15      -2.6293      1.00000
     16      -2.5683      1.00000
     17      -2.4622      1.00000
     18      -2.4545      1.00000
     19      -2.4537      1.00000
     20      -2.4515      1.00000
     21      -2.3473      1.00000
     22      -2.3241      1.00000
     23      -2.2701      1.00000
     24      -2.2610      1.00000
     25      -2.2582      1.00000
     26      -2.2480      1.00000
     27      -2.1637      1.00000
     28      -2.1223      1.00000
     29      -2.0441      1.00000
     30      -2.0076      1.00000
     31      -1.9546      1.00000
     32      -1.9194      1.00000
     33      -1.9012      1.00000
     34      -1.8933      1.00000
     35      -1.8631      1.00000
     36      -1.6830      1.00000
     37      -1.6651      1.00000
     38      -1.6623      1.00000
     39      -1.6608      1.00000
     40      -1.5463      1.00000
     41      -1.5159      1.00000
     42      -1.5068      1.00000
     43      -1.4772      1.00000
     44      -1.4698      1.00000
     45      -1.4583      1.00000
     46      -1.4499      1.00000
     47      -1.2832      1.00000
     48      -1.2398      1.00000
     49      -1.2138      1.00000
     50      -1.2074      1.00000
     51      -1.2045      1.00000
     52      -1.1999      1.00000
     53      -1.0679      1.00000
     54      -1.0293      1.00000
     55      -1.0251      1.00000
     56      -1.0196      1.00000
     57      -1.0077      1.00000
     58      -0.9949      1.00000
     59      -0.9901      1.00000
     60      -0.9725      1.00000
     61      -0.9521      1.00000
     62      -0.9203      1.00000
     63      -0.8097      1.00000
     64      -0.7918      1.00000
     65      -0.7071      1.00000
     66      -0.7024      1.00000
     67      -0.6820      1.00000
     68      -0.6776      1.00000
     69      -0.6709      1.00000
     70      -0.6488      1.00000
     71      -0.6389      1.00000
     72      -0.5889      1.00000
     73      -0.5825      1.00000
     74      -0.5782      1.00000
     75      -0.5687      1.00000
     76      -0.5576      1.00000
     77      -0.5413      1.00000
     78      -0.5022      1.00000
     79      -0.4838      1.00000
     80      -0.4746      1.00000
     81      -0.4725      1.00000
     82      -0.4547      1.00000
     83      -0.3809      1.00000
     84      -0.3559      1.00000
     85      -0.3391      1.00000
     86      -0.3293      1.00000
     87      -0.3098      1.00000
     88      -0.2923      1.00000
     89      -0.2650      1.00000
     90      -0.2552      1.00000
     91      -0.2438      1.00000
     92      -0.2417      1.00000
     93      -0.2133      1.00000
     94      -0.2114      1.00000
     95      -0.2014      1.00000
     96      -0.1263      1.00000
     97      -0.0964      1.00000
     98      -0.0848      1.00000
     99      -0.0720      1.00000
    100      -0.0623      1.00000
    101      -0.0195      1.00000
    102      -0.0067      1.00000
    103       0.0014      1.00000
    104       0.0075      1.00000
    105       0.0221      1.00000
    106       0.0271      1.00000
    107       0.0347      1.00000
    108       0.0585      1.00000
    109       0.0687      1.00000
    110       0.0827      0.99999
    111       0.0972      0.99999
    112       0.1016      0.99999
    113       0.1163      0.99999
    114       0.1168      0.99999
    115       0.1857      0.99998
    116       0.2030      0.99998
    117       0.2136      0.99998
    118       0.2176      0.99998
    119       0.2252      0.99998
    120       0.2371      0.99997
    121       0.2437      0.99997
    122       0.2792      0.99996
    123       0.2995      0.99995
    124       0.3074      0.99995
    125       0.3410      0.99993
    126       0.3537      0.99992
    127       0.3577      0.99991
    128       0.3816      0.99989
    129       0.3930      0.99988
    130       0.4128      0.99985
    131       0.4246      0.99983
    132       0.4303      0.99982
    133       0.4427      0.99980
    134       0.4433      0.99980
    135       0.4656      0.99975
    136       0.5665      0.99931
    137       0.5963      0.99907
    138       0.6074      0.99896
    139       0.6613      0.99822
    140       0.6764      0.99793
    141       0.6988      0.99741
    142       0.7490      0.99573
    143       0.7762      0.99440
    144       0.7903      0.99356
    145       0.8160      0.99169
    146       0.8509      0.98826
    147       0.8562      0.98762
    148       0.8672      0.98620
    149       0.8897      0.98279
    150       0.9032      0.98036
    151       0.9450      0.97046
    152       0.9589      0.96618
    153       0.9703      0.96227
    154       0.9717      0.96174
    155       0.9966      0.95147
    156       1.0226      0.93794
    157       1.0330      0.93161
    158       1.0450      0.92358
    159       1.0488      0.92087
    160       1.0592      0.91293
    161       1.0686      0.90512
    162       1.0826      0.89243
    163       1.1097      0.86353
    164       1.1711      0.77395
    165       1.1741      0.76863
    166       1.2109      0.69688
    167       1.2221      0.67286
    168       1.2259      0.66448
    169       1.2709      0.55805
    170       1.2865      0.51922
    171       1.2902      0.50988
    172       1.2936      0.50139
    173       1.2976      0.49156
    174       1.3043      0.47468
    175       1.3104      0.45949
    176       1.3236      0.42691
    177       1.3362      0.39640
    178       1.3664      0.32703
    179       1.3761      0.30591
    180       1.4214      0.21896
    181       1.4302      0.20417
    182       1.4474      0.17776
    183       1.4551      0.16675
    184       1.4559      0.16561
    185       1.4606      0.15923
    186       1.4623      0.15695
    187       1.5439      0.07609
    188       1.5626      0.06390
    189       1.5733      0.05780
    190       1.5821      0.05322
    191       1.5864      0.05106
    192       1.6396      0.03065
    193       1.6844      0.01980
    194       1.7299      0.01266
    195       2.1209      0.00026
    196       2.2016      0.00011
    197       2.2583      0.00006
    198       2.5054      0.00001
    199       2.8001      0.00000
    200       2.8129      0.00000
    201       2.8414      0.00000
    202       2.8457      0.00000
    203       2.8803      0.00000
    204       3.1388      0.00000
    205       3.3035      0.00000
    206       3.3149      0.00000
    207       3.3423      0.00000
    208       3.4061      0.00000
    209       3.7295      0.00000
    210       3.7671      0.00000
    211       3.9238      0.00000
    212       4.0474      0.00000
    213       4.0819      0.00000
    214       4.2273      0.00000
    215       4.3449      0.00000
    216       4.4963      0.00000
    217       4.5206      0.00000
    218       4.7481      0.00000
    219       5.6486      0.00000
    220       5.8504      0.00000
    221       5.8969      0.00000
    222       5.9617      0.00000
    223       6.0377      0.00000
    224       6.2651      0.00000
    225       6.2753      0.00000
    226       6.3330      0.00000
    227       6.4052      0.00000
    228       6.5498      0.00000
    229       6.9806      0.00000
    230       7.3343      0.00000
    231       7.4535      0.00000
    232       7.6206      0.00000
    233       7.7978      0.00000
    234       7.9485      0.00000
    235       7.9609      0.00000
    236       8.1044      0.00000
    237       8.1653      0.00000
    238       8.1876      0.00000
    239       8.2851      0.00000
    240       8.3024      0.00000
    241       8.4062      0.00000
    242       8.5344      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
 -6.147  -0.005  -0.007   0.015   0.002  -6.591  -0.005  -0.006
 -0.005  -6.014   0.009   0.007   0.042  -0.005  -6.464   0.009
 -0.007   0.009  -6.001   0.003   0.000  -0.006   0.009  -6.452
  0.015   0.007   0.003  -6.006   0.001   0.014   0.007   0.003
  0.002   0.042   0.000   0.001  -6.151   0.002   0.040   0.000
 -6.591  -0.005  -0.006   0.014   0.002  -6.973  -0.004  -0.006
 -0.005  -6.464   0.009   0.007   0.040  -0.004  -6.852   0.008
 -0.006   0.009  -6.452   0.003   0.000  -0.006   0.008  -6.841
  0.014   0.007   0.003  -6.456   0.001   0.014   0.006   0.003
  0.002   0.040   0.000   0.001  -6.595   0.002   0.038   0.000
 -0.002   0.002  -0.021  -0.000  -0.000  -0.002   0.002  -0.021
 -0.004   0.003  -0.037  -0.001  -0.001  -0.003   0.003  -0.036
  0.001   0.008  -0.001  -0.000  -0.001   0.001   0.008  -0.001
 -0.000   0.003   0.006   0.001   0.000  -0.000   0.003   0.005
  0.003  -0.000  -0.001   0.009   0.002   0.003  -0.000  -0.001
  0.001   0.008  -0.000  -0.000  -0.001   0.001   0.007  -0.001
 -0.000   0.003   0.005   0.001   0.000  -0.000   0.003   0.005
  0.003  -0.000  -0.001   0.009   0.002   0.003  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
 -5.641   0.003  -0.006  -0.019  -0.002  -6.108   0.003  -0.005
  0.003  -5.555  -0.020   0.006   0.007   0.003  -6.027  -0.019
 -0.006  -0.020  -5.513  -0.003   0.000  -0.005  -0.019  -5.986
 -0.019   0.006  -0.003  -5.545  -0.003  -0.019   0.006  -0.003
 -0.002   0.007   0.000  -0.003  -5.644  -0.002   0.007   0.000
 -6.108   0.003  -0.005  -0.019  -0.002  -6.513   0.003  -0.005
  0.003  -6.027  -0.019   0.006   0.007   0.003  -6.435  -0.018
 -0.005  -0.019  -5.986  -0.003   0.000  -0.005  -0.018  -6.396
 -0.019   0.006  -0.003  -6.017  -0.003  -0.018   0.006  -0.003
 -0.002   0.007   0.000  -0.003  -6.111  -0.002   0.007   0.000
 -0.002   0.004  -0.015  -0.000  -0.001  -0.001   0.005  -0.015
 -0.003   0.008  -0.026  -0.001  -0.001  -0.003   0.008  -0.026
  0.001   0.009  -0.001  -0.000  -0.002   0.001   0.009  -0.001
 -0.000   0.002   0.010   0.001   0.000  -0.000   0.002   0.009
  0.003  -0.000  -0.001   0.010   0.002   0.003  -0.000  -0.001
  0.001   0.009  -0.001  -0.000  -0.001   0.001   0.009  -0.001
 -0.000   0.002   0.011   0.001   0.000  -0.000   0.002   0.010
  0.002  -0.000  -0.001   0.010   0.002   0.003  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.547   0.104  -0.004   0.184  -0.066  -0.969  -0.096   0.007  -0.088   0.064  -0.041   0.014  -0.037  -0.025  -0.042   0.007
  0.104   2.995  -0.129   0.089  -0.000  -0.097  -1.202   0.110  -0.070   0.164  -0.244   0.051   0.024  -0.087  -0.020   0.011
 -0.004  -0.129   2.753   0.011   0.110   0.006   0.110  -1.003  -0.006  -0.090   0.377  -0.012   0.032   0.156   0.001  -0.008
  0.184   0.089   0.011   2.809  -0.048  -0.093  -0.070  -0.006  -0.927   0.040  -0.021   0.012  -0.017  -0.017   0.158   0.004
 -0.066  -0.000   0.110  -0.048   2.690   0.064   0.169  -0.090   0.040  -1.146   0.195  -0.040   0.109   0.069   0.009  -0.020
 -0.969  -0.097   0.006  -0.093   0.064   1.120   0.090  -0.010   0.029  -0.061   0.031  -0.013   0.028   0.018   0.046  -0.005
 -0.096  -1.202   0.110  -0.070   0.169   0.090   1.204  -0.080   0.058  -0.283   0.221  -0.054  -0.030   0.089   0.013  -0.003
  0.007   0.110  -1.003  -0.006  -0.090  -0.010  -0.080   1.034   0.004   0.075  -0.388   0.035  -0.019  -0.215  -0.002   0.005
 -0.088  -0.070  -0.006  -0.927   0.040   0.029   0.058   0.004   0.860  -0.032   0.016  -0.009   0.011   0.010  -0.158  -0.003
  0.064   0.164  -0.090   0.040  -1.146  -0.061  -0.283   0.075  -0.032   1.318  -0.169   0.043  -0.091  -0.067  -0.006   0.017
 -0.041  -0.244   0.377  -0.021   0.195   0.031   0.221  -0.388   0.016  -0.169   1.985  -0.233   0.046  -0.146   0.001  -0.013
  0.014   0.051  -0.012   0.012  -0.040  -0.013  -0.054   0.035  -0.009   0.043  -0.233   0.038  -0.021   0.021  -0.003   0.004
 -0.037   0.024   0.032  -0.017   0.109   0.028  -0.030  -0.019   0.011  -0.091   0.046  -0.021   0.277   0.025   0.001  -0.030
 -0.025  -0.087   0.156  -0.017   0.069   0.018   0.089  -0.215   0.010  -0.067  -0.146   0.021   0.025   0.168  -0.000  -0.005
 -0.042  -0.020   0.001   0.158   0.009   0.046   0.013  -0.002  -0.158  -0.006   0.001  -0.003   0.001  -0.000   0.242  -0.001
  0.007   0.011  -0.008   0.004  -0.020  -0.005  -0.003   0.005  -0.003   0.017  -0.013   0.004  -0.030  -0.005  -0.001   0.004
  0.004   0.017  -0.001   0.006  -0.009  -0.003  -0.014   0.018  -0.003   0.010   0.023  -0.003  -0.005  -0.018  -0.001   0.001
  0.008   0.004  -0.001  -0.007   0.000  -0.004  -0.003   0.000   0.018   0.002  -0.001   0.001  -0.001  -0.001  -0.022   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.753   0.032   0.011  -0.106  -0.011  -0.355  -0.018  -0.007   0.047   0.005   0.002   0.001   0.001  -0.002   0.000   0.001
  0.032   0.552  -0.087   0.006  -0.097  -0.018  -0.250   0.043  -0.006   0.044   0.000  -0.001  -0.002  -0.009  -0.001   0.002
  0.011  -0.087   0.596  -0.020  -0.002  -0.007   0.044  -0.258   0.010  -0.000   0.000   0.008  -0.002   0.013  -0.001  -0.001
 -0.106   0.006  -0.020   0.566  -0.016   0.051  -0.006   0.010  -0.259   0.010  -0.001   0.001  -0.001  -0.004  -0.004   0.000
 -0.011  -0.097  -0.002  -0.016   0.759   0.004   0.042   0.001   0.009  -0.360  -0.001  -0.001   0.002   0.001  -0.002  -0.001
 -0.355  -0.018  -0.007   0.051   0.004   0.096   0.011   0.004  -0.017  -0.002   0.000  -0.001   0.000   0.002  -0.001  -0.000
 -0.018  -0.250   0.044  -0.006   0.042   0.011   0.053  -0.021   0.007  -0.013   0.001   0.002   0.002   0.005   0.001  -0.001
 -0.007   0.043  -0.258   0.010   0.001   0.004  -0.021   0.047  -0.005   0.001   0.008  -0.008  -0.001   0.003   0.001   0.000
  0.047  -0.006   0.010  -0.259   0.009  -0.017   0.007  -0.005   0.059  -0.006   0.001  -0.001   0.001   0.003   0.003  -0.000
  0.005   0.044  -0.000   0.010  -0.360  -0.002  -0.013   0.001  -0.006   0.099  -0.002  -0.001  -0.003  -0.001   0.001   0.000
  0.002   0.000   0.000  -0.001  -0.001   0.000   0.001   0.008   0.001  -0.002  -0.121   0.036   0.002   0.007  -0.000   0.000
  0.001  -0.001   0.008   0.001  -0.001  -0.001   0.002  -0.008  -0.001  -0.001   0.036  -0.006   0.000  -0.002  -0.000  -0.000
  0.001  -0.002  -0.002  -0.001   0.002   0.000   0.002  -0.001   0.001  -0.003   0.002   0.000  -0.015   0.000   0.000   0.002
 -0.002  -0.009   0.013  -0.004   0.001   0.002   0.005   0.003   0.003  -0.001   0.007  -0.002   0.000  -0.009   0.000   0.000
  0.000  -0.001  -0.001  -0.004  -0.002  -0.001   0.001   0.001   0.003   0.001  -0.000  -0.000   0.000   0.000  -0.016   0.000
  0.001   0.002  -0.001   0.000  -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   0.000   0.003   0.000   0.000  -0.000   0.000  -0.002  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000
  0.001   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    1.26: real time    1.26
    FORLOC:  cpu time    0.07: real time    0.07
    FORNL :  cpu time   29.68: real time   29.66
    STRESS:  cpu time   22.74: real time   22.72
    FORCOR:  cpu time   15.43: real time   15.42
    FORHAR:  cpu time    0.12: real time    0.12
    MIXING:  cpu time    0.04: real time    0.04
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   728.86286   728.86286   728.86286
  Ewald  117418.04756117401.74862************    14.13022    -1.45728    -2.53424
  Hartree127832.41036127824.99019************     6.43124     2.24893     3.89214
  E(xc)   -2044.08793 -2044.23395 -2048.16488     0.12628    -0.01431    -0.02505
  Local  ************************253936.41131   -18.74163    -2.31422    -3.99548
  n-local  -331.09053  -331.11788  -346.88773     0.02270     0.21656     0.37278
  augment  6368.04554  6368.99415  6411.14100    -0.81702     0.52376     0.90884
  Kinetic  2880.17798  2881.54240  2921.38771    -1.18422     0.84057     1.45635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.48769    -6.45390     2.48220    -0.03242     0.04401     0.07534
  in kB     -11.03228   -10.97482     4.22097    -0.05514     0.07484     0.12812
  external pressure =       -5.93 kB  Pullay stress =        0.00 kB


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

  length of vectors
     7.543189327  7.543189327 19.120300000     0.153078557  0.153078557  0.052300435


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.213E+02 0.599E+02 -.271E+04   -.220E+02 -.615E+02 0.271E+04   0.535E+00 0.138E+01 0.177E+01   -.174E-04 0.856E-05 0.293E-04
   0.625E+02 -.115E+02 -.271E+04   -.642E+02 0.117E+02 0.271E+04   0.146E+01 -.227E+00 0.177E+01   -.328E-05 -.204E-04 0.492E-04
   0.139E+01 0.805E+00 -.275E+04   -.142E+01 -.822E+00 0.275E+04   0.152E-01 0.875E-02 0.908E+00   0.582E-05 0.328E-05 0.273E-04
   -.263E+02 0.344E+02 -.273E+04   0.269E+02 -.351E+02 0.273E+04   -.411E+00 0.470E+00 0.169E+01   -.256E-04 -.236E-04 -.218E-04
   -.352E+02 -.203E+02 -.259E+04   0.371E+02 0.214E+02 0.259E+04   -.179E+01 -.103E+01 0.195E+01   -.423E-04 -.262E-04 0.101E-04
   0.166E+02 -.400E+02 -.273E+04   -.169E+02 0.408E+02 0.273E+04   0.201E+00 -.590E+00 0.169E+01   -.441E-04 -.150E-04 -.117E-04
   0.639E+01 0.369E+01 -.275E+04   -.644E+01 -.372E+01 0.275E+04   -.141E-01 -.817E-02 0.986E+00   0.427E-04 0.375E-04 -.309E-04
   -.356E+02 -.148E+00 -.273E+04   0.363E+02 0.171E+00 0.273E+04   -.457E+00 -.150E-01 0.162E+01   0.478E-04 0.416E-05 -.191E-04
   -.179E+02 -.308E+02 -.273E+04   0.183E+02 0.313E+02 0.273E+04   -.242E+00 -.389E+00 0.162E+01   0.385E-04 0.328E-04 -.329E-04
   -.295E+01 0.874E+01 -.851E+03   0.291E+01 -.842E+01 0.851E+03   0.663E-01 -.319E+00 -.146E+00   0.421E-04 -.281E-05 0.533E-04
   0.609E+01 -.692E+01 -.851E+03   -.584E+01 0.673E+01 0.851E+03   -.244E+00 0.217E+00 -.147E+00   0.400E-04 0.485E-04 0.277E-04
   0.396E+00 0.230E+00 -.867E+03   -.443E+00 -.257E+00 0.867E+03   0.479E-01 0.276E-01 0.361E+00   0.422E-04 0.261E-04 0.213E-04
   -.441E+01 0.279E+01 -.865E+03   0.441E+01 -.278E+01 0.865E+03   -.156E-01 0.341E-02 0.266E+00   -.535E-05 -.295E-04 0.101E-04
   -.801E+01 -.463E+01 -.855E+03   0.765E+01 0.442E+01 0.855E+03   0.298E+00 0.172E+00 -.189E+00   -.623E-06 0.109E-04 -.331E-04
   0.211E+00 -.522E+01 -.865E+03   -.204E+00 0.521E+01 0.865E+03   -.490E-02 -.152E-01 0.266E+00   -.190E-04 0.419E-05 -.218E-04
   0.732E+01 0.422E+01 -.861E+03   -.728E+01 -.420E+01 0.860E+03   -.374E-01 -.216E-01 0.142E+00   -.366E-04 -.436E-04 0.108E-03
   0.187E+01 -.178E+01 -.866E+03   -.184E+01 0.181E+01 0.866E+03   -.190E-01 -.352E-01 0.302E+00   -.395E-04 0.498E-05 0.642E-04
   -.607E+00 0.251E+01 -.866E+03   0.645E+00 -.250E+01 0.866E+03   -.399E-01 0.111E-02 0.302E+00   -.232E-04 -.187E-04 0.582E-04
   -.115E+01 0.460E+00 0.995E+03   0.117E+01 -.441E+00 -.995E+03   -.212E-01 -.156E-01 -.199E+00   0.323E-04 0.470E-04 0.719E-04
   -.176E+00 -.123E+01 0.995E+03   0.204E+00 0.123E+01 -.995E+03   -.240E-01 -.106E-01 -.199E+00   0.236E-04 0.270E-04 0.745E-04
   -.164E+00 -.943E-01 0.993E+03   0.170E+00 0.979E-01 -.993E+03   0.102E-02 0.592E-03 -.273E+00   0.215E-04 -.294E-04 0.904E-04
   0.362E+00 0.179E+00 0.994E+03   -.369E+00 -.179E+00 -.994E+03   0.346E-03 -.408E-02 -.261E+00   -.641E-04 -.142E-04 0.261E-04
   -.602E+00 -.348E+00 0.994E+03   0.602E+00 0.347E+00 -.993E+03   0.274E-01 0.158E-01 -.319E+00   -.637E-04 -.226E-04 0.515E-04
   0.336E+00 0.224E+00 0.994E+03   -.340E+00 -.230E+00 -.994E+03   -.335E-02 0.232E-02 -.261E+00   -.510E-04 -.664E-04 0.443E-04
   0.789E+00 0.456E+00 0.996E+03   -.802E+00 -.463E+00 -.996E+03   0.190E-01 0.109E-01 -.189E+00   0.317E-04 0.368E-04 0.851E-05
   0.772E+00 -.646E+00 0.994E+03   -.806E+00 0.662E+00 -.994E+03   0.228E-02 0.799E-03 -.259E+00   0.400E-04 0.451E-04 0.350E-04
   -.173E+00 0.992E+00 0.994E+03   0.170E+00 -.103E+01 -.994E+03   0.186E-02 0.155E-02 -.259E+00   0.295E-04 -.235E-04 0.504E-04
   0.735E-01 0.163E+00 0.285E+04   -.691E-01 -.169E+00 -.285E+04   -.285E-02 0.779E-02 -.115E+01   -.332E-04 0.121E-04 -.142E-04
   0.178E+00 -.180E-01 0.285E+04   -.181E+00 0.247E-01 -.285E+04   0.527E-02 -.628E-02 -.115E+01   -.937E-05 -.268E-04 -.245E-05
   -.133E-02 -.737E-03 0.285E+04   -.124E-01 -.718E-02 -.285E+04   0.156E-01 0.904E-02 -.109E+01   -.198E-04 -.212E-04 0.353E-04
   -.107E+00 0.131E+00 0.285E+04   0.108E+00 -.131E+00 -.285E+04   -.405E-02 -.122E-02 -.114E+01   0.261E-04 0.245E-04 0.329E-04
   -.703E-01 -.406E-01 0.285E+04   0.527E-01 0.305E-01 -.285E+04   0.160E-01 0.928E-02 -.109E+01   0.698E-05 0.125E-04 0.414E-04
   0.600E-01 -.158E+00 0.285E+04   -.593E-01 0.159E+00 -.285E+04   -.314E-02 -.281E-02 -.114E+01   0.324E-04 0.847E-06 0.656E-04
   0.324E-01 0.187E-01 0.285E+04   -.392E-01 -.226E-01 -.285E+04   0.775E-02 0.452E-02 -.111E+01   0.709E-05 0.858E-05 0.612E-05
   -.109E+00 -.136E-02 0.285E+04   0.128E+00 0.879E-02 -.285E+04   -.199E-01 -.498E-02 -.113E+01   0.242E-05 -.823E-05 0.258E-04
   -.555E-01 -.934E-01 0.285E+04   0.717E-01 0.107E+00 -.285E+04   -.143E-01 -.147E-01 -.113E+01   -.127E-04 -.223E-05 0.545E-04
   -.176E+01 -.101E+01 -.117E+04   0.213E+01 0.123E+01 0.118E+04   -.368E+00 -.211E+00 -.144E+01   -.112E-04 -.606E-05 -.170E-04
   -.436E+02 -.252E+02 -.296E+03   0.485E+02 0.280E+02 0.296E+03   -.488E+01 -.283E+01 -.365E+00   -.576E-06 -.751E-06 -.185E-05
   0.366E+02 -.274E+02 -.289E+03   -.408E+02 0.304E+02 0.292E+03   0.422E+01 -.302E+01 -.243E+01   -.242E-05 -.967E-06 -.562E-05
   -.549E+01 0.454E+02 -.289E+03   0.601E+01 -.506E+02 0.292E+03   -.519E+00 0.517E+01 -.243E+01   -.207E-05 -.130E-05 -.543E-05
   0.225E+02 0.130E+02 -.333E+03   -.233E+02 -.135E+02 0.334E+03   0.804E+00 0.464E+00 -.100E+01   -.682E-05 -.380E-05 -.528E-05
 -----------------------------------------------------------------------------------------------
   0.138E+01 0.798E+00 0.487E+01   0.224E-12 -.107E-13 -.156E-10   -.139E+01 -.798E+00 -.485E+01   -.212E-04 -.117E-04 0.950E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.141406     -0.224494      0.030331
     -1.25720      2.17753      0.00000        -0.265055     -0.010227      0.030301
     -2.51440      4.35506      0.00000        -0.014633     -0.008467      0.074375
      2.51440      0.00000      0.00000         0.185940     -0.210511     -0.091588
      1.25720      2.17753      0.00000         0.100134      0.057775      0.967820
     -0.00000      4.35506      0.00000        -0.089324      0.266212     -0.091501
      5.02879      0.00000      0.00000        -0.057812     -0.033398      0.085950
      3.77159      2.17753      0.00000         0.202969      0.007854     -0.097528
      2.51440      4.35506      0.00000         0.108306      0.171829     -0.097566
      1.25720      0.72584     17.08710         0.027890     -0.008233     -0.174167
      0.00000      2.90337     17.08710         0.006825      0.028266     -0.174207
     -1.25720      5.08091     17.08710         0.001020      0.000592      0.017349
      3.77159      0.72584     17.08710        -0.016702      0.012318     -0.011243
      2.51440      2.90337     17.08710        -0.066544     -0.038426      0.011664
      1.25720      5.08091     17.08710         0.002316     -0.020631     -0.011282
      6.28599      0.72584     17.08710         0.003321      0.001915     -0.076678
      5.02879      2.90337     17.08710         0.010251     -0.007580      0.018429
      3.77159      5.08091     17.08710        -0.001431      0.012649      0.018341
      2.51440      1.45169     15.03320         0.000565      0.003998      0.027483
      1.25720      3.62922     15.03320         0.003774     -0.001544      0.027487
     -0.00000      5.80675     15.03320         0.007134      0.004108      0.000776
      5.02879      1.45169     15.03320        -0.006835     -0.004120      0.003053
      3.77159      3.62922     15.03320         0.026877      0.015497     -0.026741
      2.51440      5.80675     15.03320        -0.006963     -0.003884      0.003048
      0.00000      1.45169     15.03320         0.006351      0.003638      0.037662
     -1.25720      3.62922     15.03320        -0.030929      0.016143     -0.006200
     -2.51440      5.80675     15.03320        -0.001464     -0.034895     -0.006193
      0.00000      0.00000     13.00000         0.001572      0.001986     -0.071912
     -1.25720      2.17753     13.00000         0.002453      0.000450     -0.071926
     -2.51440      4.35506     13.00000         0.001833      0.001108     -0.076178
      2.51440      0.00000     13.00000        -0.002260     -0.001475     -0.071516
      1.25720      2.17753     13.00000        -0.001499     -0.000834     -0.068230
     -0.00000      4.35506     13.00000        -0.002455     -0.001142     -0.071524
      5.02879      0.00000     13.00000         0.000957      0.000606     -0.066345
      3.77159      2.17753     13.00000        -0.000260      0.002445     -0.064155
      2.51440      4.35506     13.00000         0.001951     -0.001362     -0.064165
      1.17235      2.12838      2.17607         0.011479      0.006634      0.070463
      2.12037      2.67709      2.24075        -0.003018     -0.001771      0.022380
      0.36099      2.70422      2.63474        -0.000917      0.002168      0.017415
      1.26761      1.13770      2.63404         0.001380     -0.001849      0.017415
      0.20060      1.56742      1.02751        -0.005793     -0.003349      0.009100
 -----------------------------------------------------------------------------------
    total drift:                               -0.000434     -0.000121      0.019370


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -83.82150996 eV

  energy  without entropy=      -81.55352454  energy(sigma->0) =      -82.68751725
 


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


    POTLOK:  cpu time   15.45: real time   15.43


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


 stress matrix after NEB project (eV)
     -6.48769     -0.03242      0.07534
     -0.03242     -6.45390      0.04401
      0.07534      0.04401      2.48220
  FORCES: max atom, RMS     0.071700    0.012493
  FORCE total and by dimension    0.079994    0.070463
  Stress total and by dimension    9.482697    6.487688
     LOOP+:  cpu time 2304.28: real time 2307.88
    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):     2320.361
                            User time (sec):     2314.918
                          System time (sec):        5.443
                         Elapsed time (sec):     2324.610
  
                   Maximum memory used (kb):      509420.
                   Average memory used (kb):           0.
  
                          Minor page faults:       790496
                          Major page faults:            6
                 Voluntary context switches:          945
