 vasp.5.3.5 31Mar14 (build Oct 06 2014 10:04:39) complex                        
  
 executed on erc2-20140120-mkl_sc date 2017.04.20  21:23:43
 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 =        9
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR:  CH4 + Ni(111) - 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     =    RP    GGA type
   LEXCH   =     9    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           58
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi-smearing in eV        SIGMA  =   0.10


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


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

  length of vectors
     7.543189327  7.543189327 19.120300000     0.153078557  0.153078557  0.052300435


 
 k-points in units of 2pi/SCALE and weight: K-points                                
   0.00000000  0.00000000  0.00000000       0.062
   0.03314248  0.01913482  0.00000000       0.125
   0.06628496  0.03826964  0.00000000       0.062
   0.00000000  0.03826964  0.00000000       0.125
   0.03314248  0.05740446  0.00000000       0.125
   0.06628496  0.07653928  0.00000000       0.125
  -0.03314248  0.01913482  0.00000000       0.125
   0.00000000  0.07653928  0.00000000       0.062
   0.03314248  0.09567410  0.00000000       0.125
   0.06628496  0.11480892  0.00000000       0.062
 
 k-points in reciprocal lattice and weights: K-points                                
   0.00000000  0.00000000  0.00000000       0.062
   0.25000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.062
   0.00000000  0.25000000  0.00000000       0.125
   0.25000000  0.25000000  0.00000000       0.125
   0.50000000  0.25000000  0.00000000       0.125
  -0.25000000  0.25000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.062
   0.25000000  0.50000000  0.00000000       0.125
   0.50000000  0.50000000  0.00000000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.33333333  0.00000000
   0.00000000  0.66666667  0.00000000
   0.33333333  0.00000000  0.00000000
   0.33333333  0.33333333  0.00000000
   0.33333333  0.66666667  0.00000000
   0.66666667  0.00000000  0.00000000
   0.66666667  0.33333333  0.00000000
   0.66666667  0.66666667  0.00000000
   0.22222222  0.11111111  0.89366276
   0.22222222  0.44444444  0.89366276
   0.22222222  0.77777778  0.89366276
   0.55555556  0.11111111  0.89366276
   0.55555556  0.44444444  0.89366276
   0.55555556  0.77777778  0.89366276
   0.88888889  0.11111111  0.89366276
   0.88888889  0.44444444  0.89366276
   0.88888889  0.77777778  0.89366276
   0.44444444  0.22222222  0.78624289
   0.44444444  0.55555556  0.78624289
   0.44444444  0.88888889  0.78624289
   0.77777778  0.22222222  0.78624289
   0.77777778  0.55555556  0.78624289
   0.77777778  0.88888889  0.78624289
   0.11111111  0.22222222  0.78624289
   0.11111111  0.55555556  0.78624289
   0.11111111  0.88888889  0.78624289
   0.00000000  0.00000000  0.67990565
   0.00000000  0.33333333  0.67990565
   0.00000000  0.66666667  0.67990565
   0.33333333  0.00000000  0.67990565
   0.33333333  0.33333333  0.67990565
   0.33333333  0.66666667  0.67990565
   0.66666667  0.00000000  0.67990565
   0.66666667  0.33333333  0.67990565
   0.66666667  0.66666667  0.67990565
   0.31832290  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    0.04: real time    0.04


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time   15.86: real time   15.85
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   27.83: real time   27.84
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   43.72: real time   43.75

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) : 0.2467628E+04  (-0.1301103E+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   =   -133618.34243681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1092.24802973
  PAW double counting   =     39941.22984516   -42380.72248355
  entropy T*S    EENTRO =        -0.54684275
  eigenvalues    EBANDS =      2231.97187516
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =      2467.62770641 eV

  energy without entropy =     2468.17454916  energy(sigma->0) =     2467.90112778


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




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


     EDDAV:  cpu time   27.24: real time   27.23
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   27.25: real time   27.43

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) :-0.2326627E+04  (-0.2196868E+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   =   -133618.34243681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1092.24802973
  PAW double counting   =     39941.22984516   -42380.72248355
  entropy T*S    EENTRO =        -1.19245273
  eigenvalues    EBANDS =       -94.00918628
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       141.00103499 eV

  energy without entropy =      142.19348773  energy(sigma->0) =      141.59726136


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




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


     EDDAV:  cpu time   27.98: real time   27.96
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   27.99: real time   28.03

 eigenvalue-minimisations  : 10006
 total energy-change (2. order) :-0.2172842E+03  (-0.1898302E+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   =   -133618.34243681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1092.24802973
  PAW double counting   =     39941.22984516   -42380.72248355
  entropy T*S    EENTRO =        -2.29344623
  eigenvalues    EBANDS =      -310.19239698
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -76.28316921 eV

  energy without entropy =      -73.98972298  energy(sigma->0) =      -75.13644610


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




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


     EDDAV:  cpu time   29.31: real time   29.29
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   29.32: real time   29.33

 eigenvalue-minimisations  : 10576
 total energy-change (2. order) :-0.1008961E+02  (-0.9865322E+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   =   -133618.34243681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1092.24802973
  PAW double counting   =     39941.22984516   -42380.72248355
  entropy T*S    EENTRO =        -2.30353602
  eigenvalues    EBANDS =      -320.27191921
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -86.37278122 eV

  energy without entropy =      -84.06924520  energy(sigma->0) =      -85.22101321


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




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


     EDDAV:  cpu time   31.43: real time   31.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.29: real time    1.29
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   32.73: real time   32.75

 eigenvalue-minimisations  : 11648
 total energy-change (2. order) :-0.3104574E+00  (-0.3099938E+00)
 number of electron     368.0000050 magnetization      38.5177816
 augmentation part      222.9801402 magnetization      34.4996024

 Broyden mixing:
  rms(total) = 0.15476E+01    rms(broyden)= 0.15464E+01
  rms(prec ) = 0.15490E+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   =   -133618.34243681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1092.24802973
  PAW double counting   =     39941.22984516   -42380.72248355
  entropy T*S    EENTRO =        -2.30368820
  eigenvalues    EBANDS =      -320.58222445
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -86.68323864 eV

  energy without entropy =      -84.37955045  energy(sigma->0) =      -85.53139455


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




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


    POTLOK:  cpu time   15.32: real time   15.31
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.49: real time    3.48
  RMM-DIIS:  cpu time   20.54: real time   20.52
    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   41.14: real time   41.18

 eigenvalue-minimisations  :  9942
 total energy-change (2. order) :-0.2546751E+01  (-0.4101829E+00)
 number of electron     368.0000043 magnetization      37.4416385
 augmentation part      223.8127250 magnetization      33.3183349

 Broyden mixing:
  rms(total) = 0.13927E+01    rms(broyden)= 0.13923E+01
  rms(prec ) = 0.16394E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6125
  0.6125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133589.91369841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1090.24949996
  PAW double counting   =     39991.05602550   -42428.73726580
  entropy T*S    EENTRO =        -2.28612118
  eigenvalues    EBANDS =      -351.38814887
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -89.22998932 eV

  energy without entropy =      -86.94386814  energy(sigma->0) =      -88.08692873


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




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


    POTLOK:  cpu time   15.39: real time   15.38
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   21.24: real time   21.22
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.28: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.87: real time   41.89

 eigenvalue-minimisations  : 10274
 total energy-change (2. order) :-0.1279859E+02  (-0.6540741E+00)
 number of electron     368.0000041 magnetization      36.9047845
 augmentation part      222.6315386 magnetization      32.5231149

 Broyden mixing:
  rms(total) = 0.52759E+01    rms(broyden)= 0.52752E+01
  rms(prec ) = 0.71810E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3704
  0.6693  0.0716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133602.04637281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1090.05237605
  PAW double counting   =     40009.49196293   -42450.13056876
  entropy T*S    EENTRO =        -1.69465199
  eigenvalues    EBANDS =      -349.49104160
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =      -102.02857670 eV

  energy without entropy =     -100.33392471  energy(sigma->0) =     -101.18125071


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




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


    POTLOK:  cpu time   15.32: real time   15.31
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.39
  RMM-DIIS:  cpu time   20.96: real time   20.94
    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   41.48: real time   41.52

 eigenvalue-minimisations  : 10121
 total energy-change (2. order) : 0.9810297E+01  (-0.2764977E+00)
 number of electron     368.0000076 magnetization      36.4092344
 augmentation part      223.2645778 magnetization      32.0273796

 Broyden mixing:
  rms(total) = 0.24496E+01    rms(broyden)= 0.24489E+01
  rms(prec ) = 0.28232E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3048
  0.7031  0.1514  0.0597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133612.57294422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.85942656
  PAW double counting   =     40014.99512627   -42456.50465626
  entropy T*S    EENTRO =        -2.14764070
  eigenvalues    EBANDS =      -327.63731050
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -92.21827939 eV

  energy without entropy =      -90.07063869  energy(sigma->0) =      -91.14445904


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




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


    POTLOK:  cpu time   15.33: real time   15.32
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   20.68: real time   20.66
    ORTHCH:  cpu time    0.52: real time    0.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.28: real time    1.28
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.26: real time   41.34

 eigenvalue-minimisations  : 10051
 total energy-change (2. order) : 0.1820329E+01  (-0.1904716E+00)
 number of electron     368.0000036 magnetization      35.8926596
 augmentation part      223.5374801 magnetization      31.6648186

 Broyden mixing:
  rms(total) = 0.13581E+01    rms(broyden)= 0.13577E+01
  rms(prec ) = 0.15028E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3019
  0.7421  0.2947  0.1095  0.0612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133590.99535704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.72733005
  PAW double counting   =     40014.35085799   -42456.37168420
  entropy T*S    EENTRO =        -2.35089573
  eigenvalues    EBANDS =      -346.54792120
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -90.39795065 eV

  energy without entropy =      -88.04705492  energy(sigma->0) =      -89.22250279


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




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


    POTLOK:  cpu time   15.31: real time   15.30
    SETDIJ:  cpu time    3.14: real time    3.14
    EDDIAG:  cpu time    3.43: real time    3.44
  RMM-DIIS:  cpu time   20.47: real time   20.46
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   44.13: real time   44.17

 eigenvalue-minimisations  :  9903
 total energy-change (2. order) : 0.3237923E+00  (-0.1004649E+00)
 number of electron     368.0000054 magnetization      34.4039116
 augmentation part      223.4628615 magnetization      30.3581269

 Broyden mixing:
  rms(total) = 0.99894E+00    rms(broyden)= 0.99870E+00
  rms(prec ) = 0.11663E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3622
  0.9084  0.5335  0.2206  0.0628  0.0857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133599.43579001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.59816462
  PAW double counting   =     40014.78434078   -42457.46569066
  entropy T*S    EENTRO =        -2.26098571
  eigenvalues    EBANDS =      -337.08391682
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -90.07415833 eV

  energy without entropy =      -87.81317262  energy(sigma->0) =      -88.94366548


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.45: real time    3.44
  RMM-DIIS:  cpu time   20.66: real time   20.65
    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   41.25: real time   41.27

 eigenvalue-minimisations  :  9983
 total energy-change (2. order) :-0.8001759E+00  (-0.6881302E-01)
 number of electron     368.0000034 magnetization      33.5192071
 augmentation part      223.3177898 magnetization      29.7681542

 Broyden mixing:
  rms(total) = 0.14017E+01    rms(broyden)= 0.14016E+01
  rms(prec ) = 0.15610E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3520
  1.0164  0.5879  0.2350  0.0618  0.1167  0.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133594.97976116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.57791708
  PAW double counting   =     40005.38822710   -42449.28026165
  entropy T*S    EENTRO =        -2.33513713
  eigenvalues    EBANDS =      -341.03503794
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -90.87433422 eV

  energy without entropy =      -88.53919708  energy(sigma->0) =      -89.70676565


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




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


    POTLOK:  cpu time   15.33: real time   15.32
    SETDIJ:  cpu time    0.07: real time    0.07
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   20.60: real time   20.58
    ORTHCH:  cpu time    0.49: real time    0.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.30: real time    1.30
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.23: real time   41.33

 eigenvalue-minimisations  :  9881
 total energy-change (2. order) : 0.2775246E+00  (-0.4868208E-01)
 number of electron     368.0000048 magnetization      32.5199916
 augmentation part      223.2709388 magnetization      28.9335785

 Broyden mixing:
  rms(total) = 0.85092E+00    rms(broyden)= 0.85077E+00
  rms(prec ) = 0.10315E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3557
  1.0618  0.5831  0.3645  0.2240  0.0625  0.1122  0.0820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133601.97346723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.47850645
  PAW double counting   =     39999.28347305   -42443.55205323
  entropy T*S    EENTRO =        -2.26198044
  eigenvalues    EBANDS =      -333.36100770
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -90.59680962 eV

  energy without entropy =      -88.33482918  energy(sigma->0) =      -89.46581940


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




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


    POTLOK:  cpu time   15.31: real time   15.30
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.44
  RMM-DIIS:  cpu time   20.67: real time   20.65
    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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.21: real time   41.22

 eigenvalue-minimisations  :  9929
 total energy-change (2. order) :-0.4057331E+00  (-0.4171575E-01)
 number of electron     368.0000041 magnetization      28.7421686
 augmentation part      223.3481225 magnetization      25.3874052

 Broyden mixing:
  rms(total) = 0.11044E+01    rms(broyden)= 0.11044E+01
  rms(prec ) = 0.12367E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4750
  1.5789  1.0014  0.6141  0.2361  0.0624  0.1210  0.0833  0.1031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133595.99752032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1089.29946571
  PAW double counting   =     39988.65497580   -42432.48612147
  entropy T*S    EENTRO =        -2.30592339
  eigenvalues    EBANDS =      -339.95713852
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.00254271 eV

  energy without entropy =      -88.69661932  energy(sigma->0) =      -89.84958101


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




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


    POTLOK:  cpu time   15.32: real time   15.31
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.56: real time    3.56
  RMM-DIIS:  cpu time   20.40: real time   20.39
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.08: real time   41.09

 eigenvalue-minimisations  :  9829
 total energy-change (2. order) :-0.5638216E+00  (-0.6549258E-01)
 number of electron     368.0000041 magnetization      27.5196448
 augmentation part      223.7166561 magnetization      24.9969008

 Broyden mixing:
  rms(total) = 0.96195E+00    rms(broyden)= 0.96183E+00
  rms(prec ) = 0.10547E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4775
  1.9548  0.9740  0.6038  0.2410  0.1567  0.0624  0.1208  0.0844  0.0999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133586.05292828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.59055735
  PAW double counting   =     39950.45022742   -42392.32418053
  entropy T*S    EENTRO =        -2.30383429
  eigenvalues    EBANDS =      -351.71592551
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.56636435 eV

  energy without entropy =      -89.26253006  energy(sigma->0) =      -90.41444721


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




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


    POTLOK:  cpu time   15.60: real time   15.65
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.55: real time    3.55
  RMM-DIIS:  cpu time   20.81: real time   20.80
    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   41.75: real time   41.82

 eigenvalue-minimisations  :  9990
 total energy-change (2. order) :-0.7707957E-02  (-0.3224246E-01)
 number of electron     368.0000041 magnetization      25.4981366
 augmentation part      223.7170538 magnetization      23.2201068

 Broyden mixing:
  rms(total) = 0.79274E+00    rms(broyden)= 0.79263E+00
  rms(prec ) = 0.96035E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5442
  2.6179  0.8717  0.6220  0.6220  0.2309  0.0624  0.1263  0.0828  0.1030  0.1030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133586.04209141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.50618323
  PAW double counting   =     39943.36083192   -42385.45313458
  entropy T*S    EENTRO =        -2.30844903
  eigenvalues    EBANDS =      -351.42713192
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.57407231 eV

  energy without entropy =      -89.26562328  energy(sigma->0) =      -90.41984779


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.40
  RMM-DIIS:  cpu time   20.60: real time   20.58
    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   41.17: real time   41.18

 eigenvalue-minimisations  :  9899
 total energy-change (2. order) :-0.2943562E+00  (-0.2746594E-01)
 number of electron     368.0000045 magnetization      24.2721253
 augmentation part      223.4649831 magnetization      22.3083522

 Broyden mixing:
  rms(total) = 0.95051E+00    rms(broyden)= 0.95044E+00
  rms(prec ) = 0.10974E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5822
  3.2682  0.8042  0.8042  0.6847  0.2306  0.1496  0.0624  0.1227  0.1049  0.0836
  0.0891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133594.96518159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.54654462
  PAW double counting   =     39943.48109224   -42387.55987478
  entropy T*S    EENTRO =        -2.28330326
  eigenvalues    EBANDS =      -340.87742520
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.86842849 eV

  energy without entropy =      -89.58512523  energy(sigma->0) =      -90.72677686


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




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


    POTLOK:  cpu time   15.32: real time   15.31
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.61: real time    3.61
  RMM-DIIS:  cpu time   20.66: real time   20.64
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.44: real time    1.44
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.56: real time   41.60

 eigenvalue-minimisations  :  9935
 total energy-change (2. order) : 0.7521617E-01  (-0.2063856E-01)
 number of electron     368.0000047 magnetization      23.3452394
 augmentation part      223.3562438 magnetization      21.5979758

 Broyden mixing:
  rms(total) = 0.60399E+00    rms(broyden)= 0.60392E+00
  rms(prec ) = 0.75374E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  4.1546  0.8976  0.8976  0.7288  0.4881  0.2330  0.0624  0.1264  0.0828  0.1090
  0.1025  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133599.53652615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55324632
  PAW double counting   =     39943.50227171   -42388.50870378
  entropy T*S    EENTRO =        -2.28396046
  eigenvalues    EBANDS =      -335.30925945
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.79321232 eV

  energy without entropy =      -89.50925186  energy(sigma->0) =      -90.65123209


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.40
  RMM-DIIS:  cpu time   20.59: real time   20.57
    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    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   41.17: real time   41.31

 eigenvalue-minimisations  :  9917
 total energy-change (2. order) :-0.1000249E+00  (-0.1561698E-01)
 number of electron     368.0000050 magnetization      22.3748628
 augmentation part      223.4413666 magnetization      20.8006843

 Broyden mixing:
  rms(total) = 0.69731E+00    rms(broyden)= 0.69727E+00
  rms(prec ) = 0.81855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  5.6971  1.1260  0.8687  0.8687  0.5885  0.2327  0.0624  0.1248  0.1248  0.1030
  0.1030  0.0829  0.0889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.76892436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.41026652
  PAW double counting   =     39942.51942975   -42387.00200376
  entropy T*S    EENTRO =        -2.27182190
  eigenvalues    EBANDS =      -337.56990295
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.89323722 eV

  energy without entropy =      -89.62141532  energy(sigma->0) =      -90.75732627


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




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


    POTLOK:  cpu time   15.37: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.39: real time    3.39
  RMM-DIIS:  cpu time   20.42: real time   20.40
    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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   40.97: real time   40.97

 eigenvalue-minimisations  :  9816
 total energy-change (2. order) : 0.1051245E+00  (-0.1272757E-01)
 number of electron     368.0000051 magnetization      22.1922916
 augmentation part      223.5796964 magnetization      20.8206748

 Broyden mixing:
  rms(total) = 0.25258E+00    rms(broyden)= 0.25248E+00
  rms(prec ) = 0.29091E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  6.1612  1.2362  0.8290  0.8290  0.6100  0.3020  0.2323  0.0624  0.1262  0.1227
  0.1016  0.1016  0.0829  0.0900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133594.25845306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.26526685
  PAW double counting   =     39942.68723427   -42386.36959172
  entropy T*S    EENTRO =        -2.27386313
  eigenvalues    EBANDS =      -341.62842538
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.78811269 eV

  energy without entropy =      -89.51424956  energy(sigma->0) =      -90.65118112


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




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


    POTLOK:  cpu time   15.25: real time   15.23
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   20.65: real time   20.64
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.36: real time    1.36
    MIXING:  cpu time    0.01: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.19: real time   41.38

 eigenvalue-minimisations  :  9929
 total energy-change (2. order) :-0.8080436E-02  (-0.4324817E-02)
 number of electron     368.0000049 magnetization      21.9723708
 augmentation part      223.5343715 magnetization      20.6510871

 Broyden mixing:
  rms(total) = 0.29437E+00    rms(broyden)= 0.29433E+00
  rms(prec ) = 0.32965E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  6.8306  1.3072  0.8468  0.8468  0.7504  0.5620  0.2326  0.0624  0.1259  0.1259
  0.1041  0.1041  0.0829  0.0950  0.0893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133595.09160553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.33769977
  PAW double counting   =     39945.82015912   -42389.66096769
  entropy T*S    EENTRO =        -2.28052687
  eigenvalues    EBANDS =      -340.71067141
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.79619313 eV

  energy without entropy =      -89.51566626  energy(sigma->0) =      -90.65592969


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.46: real time    3.45
  RMM-DIIS:  cpu time   20.49: real time   20.47
    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   41.10: real time   41.11

 eigenvalue-minimisations  :  9871
 total energy-change (2. order) : 0.1828237E-01  (-0.2405790E-02)
 number of electron     368.0000049 magnetization      21.9686172
 augmentation part      223.4132752 magnetization      20.7124844

 Broyden mixing:
  rms(total) = 0.13277E+00    rms(broyden)= 0.13272E+00
  rms(prec ) = 0.15268E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  6.9127  1.3339  0.8694  0.8694  0.7636  0.5671  0.2330  0.1645  0.0624  0.1284
  0.1191  0.0829  0.1070  0.0997  0.0997  0.0895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133598.56536662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.49489724
  PAW double counting   =     39951.77017404   -42396.11179940
  entropy T*S    EENTRO =        -2.28079057
  eigenvalues    EBANDS =      -336.87474494
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77791076 eV

  energy without entropy =      -89.49712019  energy(sigma->0) =      -90.63751547


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: real time    3.46
  RMM-DIIS:  cpu time   20.94: real time   20.93
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.57: real time   41.57

 eigenvalue-minimisations  : 10114
 total energy-change (2. order) : 0.2126117E-02  (-0.6919710E-03)
 number of electron     368.0000048 magnetization      22.0082786
 augmentation part      223.4049568 magnetization      20.7649055

 Broyden mixing:
  rms(total) = 0.92155E-01    rms(broyden)= 0.92142E-01
  rms(prec ) = 0.10390E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  7.0980  1.4581  1.0229  1.0229  0.8100  0.5957  0.5285  0.2324  0.0624  0.1260
  0.1260  0.1173  0.0829  0.1020  0.1020  0.0892  0.0921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133598.72279801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.51726818
  PAW double counting   =     39952.80794953   -42397.10185421
  entropy T*S    EENTRO =        -2.28259592
  eigenvalues    EBANDS =      -336.78347369
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77578464 eV

  energy without entropy =      -89.49318872  energy(sigma->0) =      -90.63448668


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.69: real time    3.69
  RMM-DIIS:  cpu time   20.41: real time   20.39
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.27: real time   41.27

 eigenvalue-minimisations  :  9873
 total energy-change (2. order) :-0.1696175E-02  (-0.6190347E-03)
 number of electron     368.0000048 magnetization      22.0190206
 augmentation part      223.4358027 magnetization      20.8259226

 Broyden mixing:
  rms(total) = 0.83606E-01    rms(broyden)= 0.83596E-01
  rms(prec ) = 0.91935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  7.1366  1.4911  1.0690  1.0690  0.8181  0.6009  0.5340  0.2322  0.1781  0.0624
  0.1270  0.1270  0.0829  0.1126  0.1024  0.1024  0.0895  0.0920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133598.30496466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.54150858
  PAW double counting   =     39955.94355278   -42399.63322105
  entropy T*S    EENTRO =        -2.27815788
  eigenvalues    EBANDS =      -337.83591807
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77748082 eV

  energy without entropy =      -89.49932294  energy(sigma->0) =      -90.63840188


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.52: real time    3.52
  RMM-DIIS:  cpu time   20.80: 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    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.47: real time   41.48

 eigenvalue-minimisations  : 10106
 total energy-change (2. order) : 0.1475308E-02  (-0.3049292E-03)
 number of electron     368.0000048 magnetization      22.0253635
 augmentation part      223.4404915 magnetization      20.8425606

 Broyden mixing:
  rms(total) = 0.50278E-01    rms(broyden)= 0.50266E-01
  rms(prec ) = 0.56977E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  7.1990  1.6366  1.0808  1.0808  0.9365  0.6690  0.6690  0.5489  0.2325  0.0624
  0.1272  0.1272  0.1178  0.0829  0.1019  0.1019  0.1035  0.0914  0.0891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133598.05372300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55157108
  PAW double counting   =     39957.06263862   -42400.63463548
  entropy T*S    EENTRO =        -2.28064158
  eigenvalues    EBANDS =      -338.21093462
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77600551 eV

  energy without entropy =      -89.49536393  energy(sigma->0) =      -90.63568472


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   20.49: real time   20.48
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.14: real time   41.15

 eigenvalue-minimisations  :  9879
 total energy-change (2. order) :-0.7963624E-03  (-0.1756300E-03)
 number of electron     368.0000048 magnetization      22.0246335
 augmentation part      223.4357718 magnetization      20.8531307

 Broyden mixing:
  rms(total) = 0.68965E-01    rms(broyden)= 0.68958E-01
  rms(prec ) = 0.77160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  7.2220  1.7157  1.0930  1.0545  1.0545  0.7524  0.6390  0.5481  0.2325  0.0624
  0.1280  0.1255  0.1255  0.1131  0.0829  0.1026  0.1026  0.0892  0.0927  0.0982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133598.33202592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.56688092
  PAW double counting   =     39960.23732323   -42403.69493936
  entropy T*S    EENTRO =        -2.27828110
  eigenvalues    EBANDS =      -338.06547911
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77680187 eV

  energy without entropy =      -89.49852077  energy(sigma->0) =      -90.63766132


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.48: real time    3.53
  RMM-DIIS:  cpu time   20.64: real time   20.62
    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   41.28: real time   41.35

 eigenvalue-minimisations  : 10000
 total energy-change (2. order) : 0.1038501E-02  (-0.1000437E-03)
 number of electron     368.0000048 magnetization      22.0206999
 augmentation part      223.4353104 magnetization      20.8519813

 Broyden mixing:
  rms(total) = 0.32316E-01    rms(broyden)= 0.32308E-01
  rms(prec ) = 0.41253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  7.2206  1.7950  1.2270  1.0239  1.0239  0.7319  0.6426  0.6426  0.5068  0.2325
  0.0624  0.1278  0.1278  0.1188  0.1127  0.0829  0.1020  0.1020  0.0953  0.0890
  0.0911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133598.28291915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.57065540
  PAW double counting   =     39961.48058553   -42404.90159175
  entropy T*S    EENTRO =        -2.27886052
  eigenvalues    EBANDS =      -338.15335235
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77576337 eV

  energy without entropy =      -89.49690285  energy(sigma->0) =      -90.63633311


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




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


    POTLOK:  cpu time   15.37: real time   15.36
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   20.62: real time   20.61
    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   41.20: real time   41.29

 eigenvalue-minimisations  :  9968
 total energy-change (2. order) : 0.7338940E-04  (-0.1933618E-04)
 number of electron     368.0000048 magnetization      22.0180065
 augmentation part      223.4400993 magnetization      20.8476294

 Broyden mixing:
  rms(total) = 0.23355E-01    rms(broyden)= 0.23353E-01
  rms(prec ) = 0.26959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  7.2215  1.8871  1.3090  1.0318  1.0318  0.7215  0.7215  0.7032  0.5288  0.2325
  0.0624  0.1271  0.1271  0.1204  0.1204  0.0829  0.1113  0.1019  0.1019  0.0890
  0.0916  0.0948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133598.11425183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.56400558
  PAW double counting   =     39962.23098149   -42405.62205468
  entropy T*S    EENTRO =        -2.27832970
  eigenvalues    EBANDS =      -338.34576031
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77568998 eV

  energy without entropy =      -89.49736028  energy(sigma->0) =      -90.63652513


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.07: real time    0.07
    EDDIAG:  cpu time    3.57: real time    3.57
  RMM-DIIS:  cpu time   21.04: real time   21.02
    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   41.81: real time   41.81

 eigenvalue-minimisations  : 10113
 total energy-change (2. order) : 0.1255450E-03  (-0.1240830E-04)
 number of electron     368.0000048 magnetization      22.0152884
 augmentation part      223.4431894 magnetization      20.8438522

 Broyden mixing:
  rms(total) = 0.83781E-02    rms(broyden)= 0.83740E-02
  rms(prec ) = 0.94763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  7.2253  1.9300  1.3648  1.0318  1.0318  0.7909  0.6980  0.6980  0.5434  0.4207
  0.2325  0.0624  0.1278  0.1278  0.1203  0.0829  0.1134  0.1019  0.1019  0.1044
  0.0891  0.0947  0.0911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.99888028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55992424
  PAW double counting   =     39962.79580649   -42406.16486189
  entropy T*S    EENTRO =        -2.27788564
  eigenvalues    EBANDS =      -338.47938683
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77556443 eV

  energy without entropy =      -89.49767879  energy(sigma->0) =      -90.63662161


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




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


    POTLOK:  cpu time   15.33: real time   15.32
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.42: real time    3.42
  RMM-DIIS:  cpu time   20.90: real time   20.88
    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    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   41.45: real time   41.47

 eigenvalue-minimisations  : 10100
 total energy-change (2. order) :-0.3732966E-04  (-0.6365477E-05)
 number of electron     368.0000048 magnetization      22.0112259
 augmentation part      223.4424219 magnetization      20.8398317

 Broyden mixing:
  rms(total) = 0.12234E-01    rms(broyden)= 0.12233E-01
  rms(prec ) = 0.13448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  7.2321  2.0072  1.4960  1.0431  1.0431  0.9576  0.7447  0.7447  0.6264  0.5203
  0.2325  0.0624  0.1274  0.1274  0.1244  0.1148  0.1148  0.0829  0.1019  0.1019
  0.0982  0.0890  0.0912  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.96988681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.56014574
  PAW double counting   =     39963.19938665   -42406.56791243
  entropy T*S    EENTRO =        -2.27772628
  eigenvalues    EBANDS =      -338.50932811
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77560176 eV

  energy without entropy =      -89.49787548  energy(sigma->0) =      -90.63673862


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.38: real time    3.38
  RMM-DIIS:  cpu time   20.61: real time   20.60
    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   41.17: real time   41.18

 eigenvalue-minimisations  :  9981
 total energy-change (2. order) : 0.1325977E-04  (-0.4395658E-05)
 number of electron     368.0000048 magnetization      22.0097420
 augmentation part      223.4406291 magnetization      20.8386248

 Broyden mixing:
  rms(total) = 0.48940E-02    rms(broyden)= 0.48925E-02
  rms(prec ) = 0.56732E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7377
  7.2355  2.0422  1.5331  1.0521  1.0521  0.9914  0.7635  0.7635  0.6246  0.5227
  0.2985  0.2325  0.0624  0.1277  0.1277  0.1239  0.0829  0.1168  0.1122  0.1020
  0.1020  0.0891  0.0978  0.0911  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.92622740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.56129340
  PAW double counting   =     39963.73895623   -42407.11158180
  entropy T*S    EENTRO =        -2.27772491
  eigenvalues    EBANDS =      -338.55002349
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77558850 eV

  energy without entropy =      -89.49786359  energy(sigma->0) =      -90.63672605


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   20.96: real time   20.94
    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   41.51: real time   41.52

 eigenvalue-minimisations  : 10153
 total energy-change (2. order) :-0.1379118E-04  (-0.1039395E-05)
 number of electron     368.0000048 magnetization      22.0056744
 augmentation part      223.4409260 magnetization      20.8344406

 Broyden mixing:
  rms(total) = 0.53864E-02    rms(broyden)= 0.53861E-02
  rms(prec ) = 0.61656E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7513
  7.2443  2.2679  1.7067  1.0522  1.0522  1.1353  0.9013  0.7403  0.6253  0.6253
  0.5132  0.2325  0.0624  0.1271  0.1271  0.1268  0.0829  0.1168  0.1125  0.1019
  0.1019  0.1056  0.0891  0.0911  0.0971  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.87345876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.56056887
  PAW double counting   =     39963.86134407   -42407.23318323
  entropy T*S    EENTRO =        -2.27772406
  eigenvalues    EBANDS =      -338.60286867
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77560230 eV

  energy without entropy =      -89.49787824  energy(sigma->0) =      -90.63674027


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.55: real time    3.55
  RMM-DIIS:  cpu time   20.63: real time   20.61
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.37: real time    1.37
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   41.47: real time   41.47

 eigenvalue-minimisations  :  9933
 total energy-change (2. order) :-0.3777834E-04  (-0.1162821E-05)
 number of electron     368.0000048 magnetization      22.0050005
 augmentation part      223.4416321 magnetization      20.8333338

 Broyden mixing:
  rms(total) = 0.30795E-02    rms(broyden)= 0.30789E-02
  rms(prec ) = 0.36666E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7357
  7.2457  2.3435  1.7311  1.0512  1.0512  1.1500  0.9108  0.7356  0.6292  0.6292
  0.5137  0.2325  0.2054  0.0624  0.1275  0.1275  0.1254  0.0829  0.1170  0.1146
  0.1020  0.1020  0.1031  0.0891  0.0912  0.0967  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.71927404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55849530
  PAW double counting   =     39964.15610571   -42407.52713483
  entropy T*S    EENTRO =        -2.27777435
  eigenvalues    EBANDS =      -338.75577733
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77564007 eV

  energy without entropy =      -89.49786572  energy(sigma->0) =      -90.63675290


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




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


    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   21.16: real time   21.14
    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   41.76: real time   42.10

 eigenvalue-minimisations  : 10203
 total energy-change (2. order) :-0.1581298E-04  (-0.3792555E-06)
 number of electron     368.0000048 magnetization      22.0033357
 augmentation part      223.4416362 magnetization      20.8316425

 Broyden mixing:
  rms(total) = 0.29861E-02    rms(broyden)= 0.29859E-02
  rms(prec ) = 0.35349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  7.2524  2.6507  1.6950  1.3039  1.0446  1.0446  1.0800  0.8467  0.6680  0.6680
  0.6326  0.5125  0.2325  0.0624  0.1276  0.1271  0.1271  0.0829  0.1171  0.1149
  0.1112  0.1020  0.1020  0.0891  0.0991  0.0912  0.0956  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.67743373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55826678
  PAW double counting   =     39964.19877045   -42407.57066439
  entropy T*S    EENTRO =        -2.27781140
  eigenvalues    EBANDS =      -338.79650307
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77565589 eV

  energy without entropy =      -89.49784449  energy(sigma->0) =      -90.63675019


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




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


    POTLOK:  cpu time   15.47: real time   15.46
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.42: real time    3.42
  RMM-DIIS:  cpu time   20.35: real time   20.34
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   41.04: real time   41.05

 eigenvalue-minimisations  :  9841
 total energy-change (2. order) :-0.8314391E-04  (-0.9880887E-06)
 number of electron     368.0000048 magnetization      22.0029977
 augmentation part      223.4414561 magnetization      20.8316830

 Broyden mixing:
  rms(total) = 0.27346E-02    rms(broyden)= 0.27345E-02
  rms(prec ) = 0.34006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7442
  7.2537  2.7308  1.7391  1.3392  1.0444  1.0444  1.0981  0.8589  0.6703  0.6703
  0.6363  0.5131  0.2325  0.2087  0.0624  0.1271  0.1271  0.1273  0.0829  0.1175
  0.1142  0.1111  0.1020  0.1020  0.0891  0.0987  0.0912  0.0954  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.50757809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55790442
  PAW double counting   =     39964.25886782   -42407.63547102
  entropy T*S    EENTRO =        -2.27785581
  eigenvalues    EBANDS =      -338.96132583
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77573903 eV

  energy without entropy =      -89.49788322  energy(sigma->0) =      -90.63681112


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.17: real time    0.17
    EDDIAG:  cpu time    3.40: real time    3.40
  RMM-DIIS:  cpu time   20.91: real time   20.89
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   41.63: real time   41.64

 eigenvalue-minimisations  : 10150
 total energy-change (2. order) :-0.2606292E-04  (-0.2712670E-06)
 number of electron     368.0000048 magnetization      22.0016877
 augmentation part      223.4414925 magnetization      20.8304729

 Broyden mixing:
  rms(total) = 0.26335E-02    rms(broyden)= 0.26334E-02
  rms(prec ) = 0.32609E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  7.2588  3.2603  2.0320  1.5151  1.0440  1.0440  1.1425  0.9017  0.8257  0.6505
  0.6505  0.6366  0.5109  0.2325  0.0624  0.1271  0.1271  0.1275  0.0829  0.1177
  0.1164  0.1126  0.1078  0.1019  0.1019  0.0891  0.0986  0.0912  0.0952  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.45708983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55767817
  PAW double counting   =     39964.25204586   -42407.62958777
  entropy T*S    EENTRO =        -2.27788126
  eigenvalues    EBANDS =      -339.01064974
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77576509 eV

  energy without entropy =      -89.49788383  energy(sigma->0) =      -90.63682446


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




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


    POTLOK:  cpu time   15.35: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   20.35: real time   20.34
    ORTHCH:  cpu time    0.55: real time    0.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.43: real time    1.43
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   41.16: real time   41.17

 eigenvalue-minimisations  :  9820
 total energy-change (2. order) :-0.1173080E-03  (-0.1476249E-05)
 number of electron     368.0000048 magnetization      22.0015668
 augmentation part      223.4417965 magnetization      20.8306479

 Broyden mixing:
  rms(total) = 0.21868E-02    rms(broyden)= 0.21865E-02
  rms(prec ) = 0.24352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  7.2603  3.5493  2.1213  1.5491  1.0437  1.0437  1.1605  0.9278  0.8458  0.6564
  0.6564  0.6362  0.5112  0.2325  0.0624  0.1425  0.1272  0.1272  0.1275  0.0829
  0.1187  0.1131  0.1131  0.1020  0.1020  0.1045  0.0891  0.0912  0.0982  0.0933
  0.0954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.23401974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55639134
  PAW double counting   =     39964.18219801   -42407.56298790
  entropy T*S    EENTRO =        -2.27786409
  eigenvalues    EBANDS =      -339.22931951
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77588240 eV

  energy without entropy =      -89.49801832  energy(sigma->0) =      -90.63695036


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




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


    POTLOK:  cpu time   15.43: real time   15.42
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.39
  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    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   41.50: real time   41.55

 eigenvalue-minimisations  : 10122
 total energy-change (2. order) :-0.3067488E-04  (-0.3386207E-06)
 number of electron     368.0000048 magnetization      22.0024725
 augmentation part      223.4418230 magnetization      20.8317156

 Broyden mixing:
  rms(total) = 0.96312E-03    rms(broyden)= 0.96279E-03
  rms(prec ) = 0.10740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  7.2601  4.5139  2.2928  1.6636  1.2372  1.0388  1.0388  1.0273  0.8783  0.7359
  0.6619  0.6181  0.6181  0.5098  0.2325  0.0624  0.1279  0.1272  0.1272  0.1227
  0.0829  0.1175  0.1134  0.1112  0.1020  0.1020  0.0891  0.0912  0.1000  0.0977
  0.0934  0.0949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.16722551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55616280
  PAW double counting   =     39964.15763370   -42407.53921106
  entropy T*S    EENTRO =        -2.27785182
  eigenvalues    EBANDS =      -339.29514066
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77591308 eV

  energy without entropy =      -89.49806126  energy(sigma->0) =      -90.63698717


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




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


    POTLOK:  cpu time   15.41: real time   15.40
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.42: real time    3.42
  RMM-DIIS:  cpu time   20.41: real time   20.40
    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   41.05: real time   41.05

 eigenvalue-minimisations  :  9925
 total energy-change (2. order) :-0.4419788E-04  (-0.4971397E-06)
 number of electron     368.0000048 magnetization      22.0028337
 augmentation part      223.4417306 magnetization      20.8324914

 Broyden mixing:
  rms(total) = 0.17638E-02    rms(broyden)= 0.17636E-02
  rms(prec ) = 0.19529E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8266
  7.2593  5.2580  2.3644  1.7471  1.2697  1.0393  1.0393  1.1123  0.8871  0.7640
  0.6644  0.6282  0.6282  0.5100  0.2325  0.0624  0.1291  0.1275  0.1275  0.1248
  0.0829  0.1187  0.1129  0.1129  0.1079  0.1020  0.1020  0.0891  0.0912  0.0988
  0.0932  0.0955  0.0955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.07025129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55640124
  PAW double counting   =     39964.12313146   -42407.50460824
  entropy T*S    EENTRO =        -2.27783026
  eigenvalues    EBANDS =      -339.39251966
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77595727 eV

  energy without entropy =      -89.49812702  energy(sigma->0) =      -90.63704215


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   20.66: real time   20.64
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   41.25: real time   41.25

 eigenvalue-minimisations  :  9986
 total energy-change (2. order) :-0.1196438E-04  (-0.2172669E-06)
 number of electron     368.0000048 magnetization      22.0028033
 augmentation part      223.4416775 magnetization      20.8326297

 Broyden mixing:
  rms(total) = 0.38352E-03    rms(broyden)= 0.38308E-03
  rms(prec ) = 0.42922E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8461
  7.2593  5.9560  2.4677  1.7586  1.3346  1.0404  1.0404  1.0494  0.9156  0.7981
  0.7110  0.6413  0.5928  0.5928  0.5108  0.2325  0.0624  0.1273  0.1273  0.1282
  0.1251  0.0829  0.1174  0.1145  0.1115  0.1020  0.1020  0.1053  0.0891  0.0912
  0.0987  0.0957  0.0933  0.0943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133597.02609160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55648162
  PAW double counting   =     39964.11514307   -42407.49651687
  entropy T*S    EENTRO =        -2.27778699
  eigenvalues    EBANDS =      -339.43691794
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77596924 eV

  energy without entropy =      -89.49818225  energy(sigma->0) =      -90.63707575


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




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


    POTLOK:  cpu time   15.36: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   20.86: real time   20.85
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   41.44: real time   41.43

 eigenvalue-minimisations  : 10179
 total energy-change (2. order) :-0.5355272E-05  (-0.7020827E-07)
 number of electron     368.0000048 magnetization      22.0027498
 augmentation part      223.4416779 magnetization      20.8326140

 Broyden mixing:
  rms(total) = 0.77813E-03    rms(broyden)= 0.77806E-03
  rms(prec ) = 0.85712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8532
  7.2595  6.5090  2.5366  1.7646  1.4026  1.0407  1.0407  1.0189  1.0189  0.9016
  0.7550  0.6445  0.6236  0.6236  0.5105  0.2325  0.0624  0.1273  0.1273  0.1281
  0.1257  0.0829  0.1172  0.1172  0.1121  0.1121  0.1020  0.1020  0.1034  0.0891
  0.0987  0.0912  0.0954  0.0931  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.99215777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55640196
  PAW double counting   =     39964.11366640   -42407.49504198
  entropy T*S    EENTRO =        -2.27778459
  eigenvalues    EBANDS =      -339.47077810
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77597459 eV

  energy without entropy =      -89.49819001  energy(sigma->0) =      -90.63708230


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.06: real time    0.06
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   20.80: 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    1.25: real time    1.24
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   41.41: real time   41.42

 eigenvalue-minimisations  : 10106
 total energy-change (2. order) :-0.3294139E-05  (-0.4222443E-07)
 number of electron     368.0000048 magnetization      22.0027345
 augmentation part      223.4416909 magnetization      20.8326114

 Broyden mixing:
  rms(total) = 0.19297E-03    rms(broyden)= 0.19281E-03
  rms(prec ) = 0.22871E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8446
  7.2610  6.6360  2.5488  1.7810  1.4040  1.0404  1.0404  1.0219  1.0219  0.9343
  0.7590  0.6430  0.6256  0.6256  0.5108  0.3415  0.2325  0.0624  0.1273  0.1273
  0.1285  0.1258  0.0829  0.1176  0.1151  0.1120  0.1101  0.1020  0.1020  0.0891
  0.1024  0.0986  0.0912  0.0954  0.0932  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.96491594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55632097
  PAW double counting   =     39964.11659884   -42407.49790806
  entropy T*S    EENTRO =        -2.27778185
  eigenvalues    EBANDS =      -339.49801132
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77597789 eV

  energy without entropy =      -89.49819604  energy(sigma->0) =      -90.63708697


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




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


    POTLOK:  cpu time   15.29: real time   15.28
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.38: real time    3.38
  RMM-DIIS:  cpu time   18.32: real time   18.30
    ORTHCH:  cpu time    0.58: real time    0.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   38.90: real time   38.98

 eigenvalue-minimisations  :  8808
 total energy-change (2. order) :-0.1371431E-05  (-0.6729643E-08)
 number of electron     368.0000048 magnetization      22.0026958
 augmentation part      223.4416862 magnetization      20.8325759

 Broyden mixing:
  rms(total) = 0.28876E-03    rms(broyden)= 0.28873E-03
  rms(prec ) = 0.32633E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8547
  7.2668  6.9044  2.5967  1.8683  1.4017  1.0397  1.0397  1.1507  1.0414  1.0414
  0.8203  0.7264  0.6492  0.6244  0.6244  0.5101  0.2325  0.0624  0.1272  0.1272
  0.1283  0.1262  0.0829  0.1182  0.1177  0.1134  0.1117  0.1020  0.1020  0.1056
  0.0891  0.0912  0.0998  0.0984  0.0954  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   =   -133596.95671742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55631538
  PAW double counting   =     39964.12208861   -42407.50330600
  entropy T*S    EENTRO =        -2.27778183
  eigenvalues    EBANDS =      -339.50629749
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77597926 eV

  energy without entropy =      -89.49819743  energy(sigma->0) =      -90.63708834


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




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


    POTLOK:  cpu time   15.36: real time   15.34
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.40
  RMM-DIIS:  cpu time   18.11: real time   18.09
    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   38.68: real time   38.68

 eigenvalue-minimisations  :  8622
 total energy-change (2. order) :-0.3579495E-05  (-0.1328578E-07)
 number of electron     368.0000048 magnetization      22.0026721
 augmentation part      223.4416658 magnetization      20.8325680

 Broyden mixing:
  rms(total) = 0.12831E-03    rms(broyden)= 0.12826E-03
  rms(prec ) = 0.15015E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8409
  7.2690  6.9316  2.6057  1.8695  1.4301  1.0398  1.0398  1.2196  1.0242  1.0242
  0.8219  0.7363  0.6497  0.6245  0.6245  0.5101  0.2325  0.2183  0.0624  0.1272
  0.1272  0.1287  0.1266  0.0829  0.1182  0.1182  0.1135  0.1116  0.1020  0.1020
  0.1047  0.0891  0.0912  0.0990  0.0975  0.0953  0.0932  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.93561197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55631411
  PAW double counting   =     39964.13732107   -42407.51829002
  entropy T*S    EENTRO =        -2.27778276
  eigenvalues    EBANDS =      -339.52765275
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77598284 eV

  energy without entropy =      -89.49820008  energy(sigma->0) =      -90.63709146


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




----------------------------------------- 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   14.32: real time   14.31
    ORTHCH:  cpu time    0.49: 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   35.02: real time   35.02

 eigenvalue-minimisations  :  6664
 total energy-change (2. order) :-0.1065288E-05  (-0.2100224E-08)
 number of electron     368.0000048 magnetization      22.0025586
 augmentation part      223.4416619 magnetization      20.8324519

 Broyden mixing:
  rms(total) = 0.11560E-03    rms(broyden)= 0.11558E-03
  rms(prec ) = 0.13519E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8523
  7.2763  6.9798  2.6761  1.8435  1.6944  1.3054  1.0401  1.0401  1.0733  1.0733
  0.8554  0.8554  0.6990  0.6373  0.6224  0.6224  0.5102  0.2325  0.0624  0.1272
  0.1272  0.1287  0.1269  0.0829  0.1230  0.1167  0.1167  0.1125  0.1118  0.1020
  0.1020  0.0891  0.1042  0.0912  0.0989  0.0971  0.0954  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   =   -133596.93057448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55630747
  PAW double counting   =     39964.14072117   -42407.52163370
  entropy T*S    EENTRO =        -2.27778326
  eigenvalues    EBANDS =      -339.53274058
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77598390 eV

  energy without entropy =      -89.49820065  energy(sigma->0) =      -90.63709228


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




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


    POTLOK:  cpu time   15.34: real time   15.33
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.65: real time    3.65
  RMM-DIIS:  cpu time   17.82: real time   17.80
    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   38.62: real time   38.63

 eigenvalue-minimisations  :  7922
 total energy-change (2. order) :-0.4262984E-05  (-0.1352666E-07)
 number of electron     368.0000048 magnetization      22.0025403
 augmentation part      223.4416494 magnetization      20.8324257

 Broyden mixing:
  rms(total) = 0.10638E-03    rms(broyden)= 0.10636E-03
  rms(prec ) = 0.12335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8401
  7.2774  6.9892  2.7022  1.8961  1.7643  1.3180  1.0401  1.0401  1.0812  1.0812
  0.8814  0.8467  0.7068  0.6354  0.6238  0.6238  0.5101  0.2325  0.0624  0.1568
  0.1270  0.1270  0.1280  0.1280  0.0829  0.1223  0.1180  0.1142  0.1116  0.1094
  0.1020  0.1020  0.1043  0.0891  0.0912  0.0989  0.0974  0.0953  0.0931  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.90974130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55627417
  PAW double counting   =     39964.15282184   -42407.53354828
  entropy T*S    EENTRO =        -2.27778781
  eigenvalues    EBANDS =      -339.55372627
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77598817 eV

  energy without entropy =      -89.49820036  energy(sigma->0) =      -90.63709426


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




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


    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    3.46
  RMM-DIIS:  cpu time   14.35: real time   14.34
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.28: real time    1.28
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   35.00: real time   35.02

 eigenvalue-minimisations  :  6630
 total energy-change (2. order) :-0.9219002E-06  (-0.1612072E-08)
 number of electron     368.0000048 magnetization      22.0025291
 augmentation part      223.4416479 magnetization      20.8324156

 Broyden mixing:
  rms(total) = 0.60036E-04    rms(broyden)= 0.60021E-04
  rms(prec ) = 0.74843E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8494
  7.2746  6.9958  2.7695  2.2203  1.7039  1.4103  1.0399  1.0399  1.0465  1.0465
  1.0388  0.8774  0.7728  0.6564  0.6564  0.6160  0.6160  0.5102  0.2325  0.0624
  0.1272  0.1272  0.1289  0.1276  0.1249  0.0829  0.1169  0.1169  0.1121  0.1121
  0.1020  0.1020  0.1046  0.0891  0.0912  0.0992  0.0979  0.0953  0.0932  0.0936
  0.0946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.90489586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55626787
  PAW double counting   =     39964.15540622   -42407.53608362
  entropy T*S    EENTRO =        -2.27778785
  eigenvalues    EBANDS =      -339.55861533
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77598909 eV

  energy without entropy =      -89.49820124  energy(sigma->0) =      -90.63709517


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




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


    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    3.45
  RMM-DIIS:  cpu time   15.83: real time   15.82
    ORTHCH:  cpu time    0.59: real time    0.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   36.58: real time   36.59

 eigenvalue-minimisations  :  7399
 total energy-change (2. order) :-0.3061425E-05  (-0.9417171E-08)
 number of electron     368.0000048 magnetization      22.0025210
 augmentation part      223.4416560 magnetization      20.8324150

 Broyden mixing:
  rms(total) = 0.71888E-04    rms(broyden)= 0.71879E-04
  rms(prec ) = 0.83086E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8368
  7.2733  6.9969  2.8094  2.2922  1.6923  1.4098  1.0399  1.0399  1.1322  1.0267
  1.0267  0.8844  0.7865  0.6628  0.6628  0.6179  0.6179  0.5102  0.2325  0.0624
  0.0829  0.1343  0.1271  0.1271  0.1275  0.1275  0.1239  0.1171  0.1171  0.1126
  0.1119  0.1020  0.1020  0.1042  0.0891  0.0912  0.0989  0.0975  0.0931  0.0936
  0.0955  0.0949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.88819314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55625526
  PAW double counting   =     39964.16174868   -42407.54220254
  entropy T*S    EENTRO =        -2.27778749
  eigenvalues    EBANDS =      -339.57553240
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77599215 eV

  energy without entropy =      -89.49820466  energy(sigma->0) =      -90.63709841


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




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


    POTLOK:  cpu time   15.34: real time   15.33
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.49: real time    3.49
  RMM-DIIS:  cpu time   14.24: real time   14.23
    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    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   34.91: real time   34.92

 eigenvalue-minimisations  :  6602
 total energy-change (2. order) :-0.9016585E-06  (-0.1740778E-08)
 number of electron     368.0000048 magnetization      22.0024460
 augmentation part      223.4416561 magnetization      20.8323419

 Broyden mixing:
  rms(total) = 0.33924E-04    rms(broyden)= 0.33911E-04
  rms(prec ) = 0.44110E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8409
  7.2749  6.9964  2.9234  2.3475  1.7752  1.0399  1.0399  1.3585  1.2570  1.0239
  1.0239  0.9384  0.7701  0.7701  0.6324  0.6324  0.5102  0.6205  0.5823  0.2325
  0.0624  0.0829  0.1272  0.1272  0.1290  0.1278  0.1252  0.1171  0.1171  0.1130
  0.1116  0.1020  0.1020  0.1084  0.1043  0.0891  0.0912  0.0990  0.0974  0.0954
  0.0938  0.0932  0.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.88263023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55624952
  PAW double counting   =     39964.16323139   -42407.54364657
  entropy T*S    EENTRO =        -2.27778726
  eigenvalues    EBANDS =      -339.58112938
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77599305 eV

  energy without entropy =      -89.49820580  energy(sigma->0) =      -90.63709942


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




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


    POTLOK:  cpu time   15.36: real time   15.35
    SETDIJ:  cpu time    0.06: real time    0.06
    EDDIAG:  cpu time    3.45: real time    3.49
  RMM-DIIS:  cpu time   17.18: real time   17.17
    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    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   37.87: real time   37.91

 eigenvalue-minimisations  :  7508
 total energy-change (2. order) :-0.2258639E-05  (-0.1230227E-07)
 number of electron     368.0000048 magnetization      22.0024087
 augmentation part      223.4416605 magnetization      20.8323050

 Broyden mixing:
  rms(total) = 0.89025E-04    rms(broyden)= 0.89018E-04
  rms(prec ) = 0.99690E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8369
  7.2767  6.9984  3.0532  2.4050  1.8482  1.3417  1.3417  1.0400  1.0400  1.0538
  1.0538  0.9851  0.7985  0.7985  0.6476  0.6476  0.6120  0.6120  0.5102  0.2325
  0.0624  0.0829  0.1272  0.1272  0.1302  0.1285  0.1264  0.1216  0.1171  0.1171
  0.1124  0.1120  0.1020  0.1020  0.1046  0.0891  0.1011  0.0990  0.0976  0.0912
  0.0953  0.0938  0.0931  0.0921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.85956514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55621028
  PAW double counting   =     39964.16558791   -42407.54601107
  entropy T*S    EENTRO =        -2.27778750
  eigenvalues    EBANDS =      -339.60414926
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77599531 eV

  energy without entropy =      -89.49820781  energy(sigma->0) =      -90.63710156


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




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


    POTLOK:  cpu time   15.34: real time   15.33
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.50: real time    3.49
  RMM-DIIS:  cpu time   14.43: real time   14.41
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.29: real time    1.29
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   35.13: real time   35.14

 eigenvalue-minimisations  :  6748
 total energy-change (2. order) :-0.3678142E-06  (-0.2202535E-08)
 number of electron     368.0000048 magnetization      22.0024074
 augmentation part      223.4416631 magnetization      20.8323032

 Broyden mixing:
  rms(total) = 0.26301E-04    rms(broyden)= 0.26287E-04
  rms(prec ) = 0.31981E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8268
  7.2051  6.7955  3.2327  2.4248  1.7248  1.5595  1.1812  1.0166  1.0166  0.9371
  0.7224  0.7224  0.6354  0.5166  0.5945  0.1906  0.1321  0.1321  0.0844  0.1293
  0.1266  0.1242  0.1242  0.1186  0.1172  0.1150  0.1103  0.1103  0.1118  0.0884
  0.1044  0.0988  0.0988  0.0925  0.0933  0.0937  0.0956  0.0971  0.0985  0.0996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.84801653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55618993
  PAW double counting   =     39964.16669088   -42407.54712862
  entropy T*S    EENTRO =        -2.27778716
  eigenvalues    EBANDS =      -339.61566365
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77599568 eV

  energy without entropy =      -89.49820852  energy(sigma->0) =      -90.63710210


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




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


    POTLOK:  cpu time   15.26: real time   15.25
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   14.24: real time   14.23
    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    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   34.79: real time   34.89

 eigenvalue-minimisations  :  6615
 total energy-change (2. order) :-0.2125598E-06  (-0.1744266E-08)
 number of electron     368.0000048 magnetization      22.0023982
 augmentation part      223.4416660 magnetization      20.8322930

 Broyden mixing:
  rms(total) = 0.47640E-04    rms(broyden)= 0.47635E-04
  rms(prec ) = 0.52714E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8278
  7.2088  6.7978  3.6244  2.4486  1.9192  1.5734  1.1874  1.0430  1.0430  0.9407
  0.7320  0.7320  0.6430  0.5180  0.6025  0.1905  0.1414  0.1324  0.1324  0.0841
  0.1292  0.1269  0.1238  0.1229  0.1187  0.1168  0.1149  0.1100  0.1100  0.1113
  0.0885  0.1043  0.0988  0.0988  0.0922  0.0932  0.0937  0.0955  0.0971  0.0983
  0.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.83344088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55617327
  PAW double counting   =     39964.16638457   -42407.54686879
  entropy T*S    EENTRO =        -2.27778674
  eigenvalues    EBANDS =      -339.63017681
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77599589 eV

  energy without entropy =      -89.49820915  energy(sigma->0) =      -90.63710252


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




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


    POTLOK:  cpu time   15.34: real time   15.33
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   14.07: real time   14.06
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.28: real time    1.28
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   34.71: real time   34.72

 eigenvalue-minimisations  :  6469
 total energy-change (2. order) :-0.2653542E-07  (-0.3720462E-09)
 number of electron     368.0000048 magnetization      22.0023935
 augmentation part      223.4416652 magnetization      20.8322885

 Broyden mixing:
  rms(total) = 0.14294E-04    rms(broyden)= 0.14287E-04
  rms(prec ) = 0.16367E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8729
  7.2216  6.8016  5.0848  2.4934  2.1497  1.5771  1.2087  1.0976  1.0976  0.9254
  0.9056  0.7305  0.7011  0.5210  0.6354  0.6106  0.1904  0.1323  0.1323  0.0840
  0.1292  0.1266  0.1241  0.1241  0.1210  0.1179  0.1164  0.1094  0.1094  0.1138
  0.1110  0.0885  0.1043  0.0990  0.0990  0.0923  0.0932  0.0937  0.0955  0.0969
  0.0992  0.0982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.82853009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55616778
  PAW double counting   =     39964.16597653   -42407.54649564
  entropy T*S    EENTRO =        -2.27778679
  eigenvalues    EBANDS =      -339.63504717
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77599592 eV

  energy without entropy =      -89.49820912  energy(sigma->0) =      -90.63710252


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




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


    POTLOK:  cpu time   15.27: real time   15.25
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   13.36: real time   13.35
    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    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   33.90: real time   34.00

 eigenvalue-minimisations  :  5923
 total energy-change (2. order) :-0.4424510E-07  (-0.2482752E-09)
 number of electron     368.0000048 magnetization      22.0023937
 augmentation part      223.4416642 magnetization      20.8322867

 Broyden mixing:
  rms(total) = 0.17718E-04    rms(broyden)= 0.17717E-04
  rms(prec ) = 0.19470E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8716
  7.2301  6.8069  5.5881  2.5065  2.1916  1.5765  1.2190  1.1025  1.1025  0.9456
  0.9456  0.7256  0.7135  0.5207  0.6384  0.6097  0.1928  0.1569  0.1301  0.1301
  0.0842  0.1290  0.1266  0.1241  0.1241  0.0885  0.1188  0.1179  0.1163  0.1096
  0.1096  0.1138  0.1110  0.1043  0.0990  0.0990  0.0924  0.0932  0.0937  0.0955
  0.0969  0.0982  0.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.82260911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55615823
  PAW double counting   =     39964.16477216   -42407.54536132
  entropy T*S    EENTRO =        -2.27778674
  eigenvalues    EBANDS =      -339.64088867
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77599596 eV

  energy without entropy =      -89.49820923  energy(sigma->0) =      -90.63710259


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




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


    POTLOK:  cpu time   15.38: real time   15.37
    SETDIJ:  cpu time    0.06: real time    0.06
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   13.29: real time   13.28
    ORTHCH:  cpu time    0.48: real time    0.48
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   32.69: real time   32.67

 eigenvalue-minimisations  :  5441
 total energy-change (2. order) :-0.7450581E-08  (-0.3982332E-10)
 number of electron     368.0000048 magnetization      22.0023937
 augmentation part      223.4416642 magnetization      20.8322867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133596.82171217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1088.55615659
  PAW double counting   =     39964.16454598   -42407.54514719
  entropy T*S    EENTRO =        -2.27778680
  eigenvalues    EBANDS =      -339.64177185
  atomic energy  EATOM  =     39202.79275940
  ---------------------------------------------------
  free energy    TOTEN  =       -91.77599597 eV

  energy without entropy =      -89.49820917  energy(sigma->0) =      -90.63710257


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




 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 -89.9098       2 -89.9098       3 -89.8967       4 -89.8944       5 -90.2413
       6 -89.8944       7 -89.8989       8 -89.8942       9 -89.8942      10 -90.1321
      11 -90.1321      12 -90.1605      13 -90.1504      14 -90.1426      15 -90.1504
      16 -90.1459      17 -90.1545      18 -90.1545      19 -90.1580      20 -90.1580
      21 -90.1568      22 -90.1587      23 -90.1472      24 -90.1587      25 -90.1563
      26 -90.1545      27 -90.1545      28 -89.9106      29 -89.9106      30 -89.9266
      31 -89.9105      32 -89.9135      33 -89.9105      34 -89.9104      35 -89.9130
      36 -89.9130      37 -53.3360      38 -37.5913      39 -37.4593      40 -37.4592
      41 -37.8896
 
 
 
 E-fermi :   1.2164     XC(G=0):  -7.1069     alpha+bet : -7.0676


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7256      1.00000
      2      -7.0193      1.00000
      3      -6.0975      1.00000
      4      -5.4617      1.00000
      5      -4.6869      1.00000
      6      -4.5452      1.00000
      7      -3.9847      1.00000
      8      -3.9505      1.00000
      9      -3.9491      1.00000
     10      -3.9473      1.00000
     11      -3.9467      1.00000
     12      -3.9458      1.00000
     13      -3.7466      1.00000
     14      -3.3656      1.00000
     15      -3.2782      1.00000
     16      -3.2704      1.00000
     17      -3.2648      1.00000
     18      -3.2638      1.00000
     19      -3.2637      1.00000
     20      -3.0982      1.00000
     21      -2.6584      1.00000
     22      -2.6457      1.00000
     23      -2.6334      1.00000
     24      -2.6311      1.00000
     25      -2.6286      1.00000
     26      -2.5242      1.00000
     27      -2.3902      1.00000
     28      -2.3795      1.00000
     29      -2.3777      1.00000
     30      -2.3773      1.00000
     31      -2.3743      1.00000
     32      -2.3654      1.00000
     33      -2.1629      1.00000
     34      -2.1587      1.00000
     35      -2.1574      1.00000
     36      -2.1545      1.00000
     37      -2.1496      1.00000
     38      -2.1479      1.00000
     39      -2.1435      1.00000
     40      -2.1348      1.00000
     41      -2.1330      1.00000
     42      -2.1222      1.00000
     43      -2.0793      1.00000
     44      -2.0753      1.00000
     45      -1.9784      1.00000
     46      -1.9779      1.00000
     47      -1.9743      1.00000
     48      -1.9721      1.00000
     49      -1.8680      1.00000
     50      -1.8472      1.00000
     51      -1.8187      1.00000
     52      -1.8055      1.00000
     53      -1.8040      1.00000
     54      -1.7966      1.00000
     55      -1.7946      1.00000
     56      -1.7632      1.00000
     57      -1.7128      1.00000
     58      -1.6937      1.00000
     59      -1.3642      1.00000
     60      -1.3301      1.00000
     61      -1.3272      1.00000
     62      -1.3271      1.00000
     63      -1.3226      1.00000
     64      -1.2931      1.00000
     65      -1.2716      1.00000
     66      -1.2594      1.00000
     67      -1.2558      1.00000
     68      -1.2486      1.00000
     69      -1.2300      1.00000
     70      -1.1814      1.00000
     71      -1.1788      1.00000
     72      -1.1756      1.00000
     73      -1.1751      1.00000
     74      -1.1701      1.00000
     75      -1.1426      1.00000
     76      -1.1039      1.00000
     77      -1.0167      1.00000
     78      -1.0165      1.00000
     79      -1.0016      1.00000
     80      -0.9947      1.00000
     81      -0.9941      1.00000
     82      -0.9140      1.00000
     83      -0.9126      1.00000
     84      -0.9100      1.00000
     85      -0.9094      1.00000
     86      -0.9086      1.00000
     87      -0.8793      1.00000
     88      -0.8534      1.00000
     89      -0.8518      1.00000
     90      -0.8465      1.00000
     91      -0.8079      1.00000
     92      -0.8059      1.00000
     93      -0.8020      1.00000
     94      -0.8014      1.00000
     95      -0.7992      1.00000
     96      -0.7957      1.00000
     97      -0.7888      1.00000
     98      -0.7806      1.00000
     99      -0.7619      1.00000
    100      -0.7613      1.00000
    101      -0.7492      1.00000
    102      -0.7446      1.00000
    103      -0.7424      1.00000
    104      -0.7324      1.00000
    105      -0.7292      1.00000
    106      -0.6600      1.00000
    107      -0.6436      1.00000
    108      -0.6403      1.00000
    109      -0.6300      1.00000
    110      -0.6279      1.00000
    111      -0.5265      1.00000
    112      -0.4343      1.00000
    113      -0.3703      1.00000
    114      -0.3703      1.00000
    115      -0.3591      1.00000
    116      -0.3549      1.00000
    117      -0.3404      1.00000
    118      -0.3312      1.00000
    119      -0.3187      1.00000
    120      -0.3109      1.00000
    121      -0.3097      1.00000
    122      -0.3096      1.00000
    123      -0.3030      1.00000
    124      -0.1957      1.00000
    125      -0.1766      1.00000
    126      -0.1745      1.00000
    127      -0.1228      1.00000
    128      -0.1162      1.00000
    129      -0.1125      1.00000
    130      -0.1058      1.00000
    131      -0.0378      1.00000
    132      -0.0033      0.99999
    133      -0.0030      0.99999
    134       0.0221      0.99999
    135       0.0237      0.99999
    136       0.0275      0.99999
    137       0.0275      0.99999
    138       0.0916      0.99999
    139       0.0999      0.99999
    140       0.1063      0.99998
    141       0.1070      0.99998
    142       0.1099      0.99998
    143       0.1120      0.99998
    144       0.1323      0.99998
    145       0.1341      0.99998
    146       0.2099      0.99996
    147       0.2130      0.99996
    148       0.2144      0.99996
    149       0.2209      0.99995
    150       0.2242      0.99995
    151       0.2724      0.99992
    152       0.2938      0.99990
    153       0.2951      0.99990
    154       0.2963      0.99990
    155       0.2971      0.99990
    156       0.2998      0.99990
    157       0.3017      0.99989
    158       0.3500      0.99983
    159       0.3631      0.99980
    160       0.3824      0.99976
    161       0.3906      0.99974
    162       0.3975      0.99972
    163       0.4043      0.99970
    164       0.4046      0.99970
    165       0.4086      0.99969
    166       0.4160      0.99967
    167       0.4322      0.99961
    168       0.4330      0.99960
    169       0.4396      0.99958
    170       0.4406      0.99957
    171       0.4437      0.99956
    172       0.4438      0.99956
    173       0.4478      0.99954
    174       0.4519      0.99952
    175       0.4531      0.99952
    176       0.4533      0.99951
    177       0.4791      0.99937
    178       0.4831      0.99935
    179       0.4832      0.99935
    180       0.5056      0.99918
    181       0.5106      0.99914
    182       0.5140      0.99911
    183       0.5152      0.99910
    184       0.5172      0.99908
    185       0.5196      0.99906
    186       0.5211      0.99904
    187       0.5214      0.99904
    188       0.5231      0.99903
    189       0.5234      0.99902
    190       0.5256      0.99900
    191       0.5313      0.99894
    192       0.6402      0.99686
    193       0.6457      0.99669
    194       0.6717      0.99571
    195       0.6796      0.99536
    196       0.6829      0.99520
    197       0.6838      0.99516
    198       0.6842      0.99514
    199       0.6934      0.99467
    200       1.0452      0.84712
    201       1.6176      0.01777
    202       1.7862      0.00334
    203       1.8862      0.00123
    204       1.8984      0.00109
    205       1.9082      0.00099
    206       1.9213      0.00087
    207       2.6519      0.00000
    208       3.8977      0.00000
    209       4.1924      0.00000
    210       4.2479      0.00000
    211       4.2602      0.00000
    212       4.3118      0.00000
    213       4.7016      0.00000
    214       5.1363      0.00000
    215       5.3806      0.00000
    216       5.6792      0.00000
    217       6.0589      0.00000
    218       6.0659      0.00000
    219       6.2467      0.00000
    220       6.2938      0.00000
    221       6.2955      0.00000
    222       6.3419      0.00000
    223       6.3886      0.00000
    224       6.5280      0.00000
    225       6.5664      0.00000
    226       6.6751      0.00000
    227       6.8049      0.00000
    228       6.9513      0.00000
    229       7.0208      0.00000
    230       7.0547      0.00000
    231       7.0618      0.00000
    232       7.2645      0.00000
    233       7.4640      0.00000
    234       7.5600      0.00000
    235       7.8918      0.00000
    236       7.9585      0.00000
    237       7.9891      0.00000
    238       8.0086      0.00000
    239       8.1063      0.00000
    240       8.2037      0.00000
    241       8.2713      0.00000
    242       8.6636      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7249      1.00000
      2      -6.7976      1.00000
      3      -6.0345      1.00000
      4      -5.3430      1.00000
      5      -5.0308      1.00000
      6      -4.6953      1.00000
      7      -4.5459      1.00000
      8      -4.3307      1.00000
      9      -4.2657      1.00000
     10      -3.9261      1.00000
     11      -3.6791      1.00000
     12      -3.4324      1.00000
     13      -3.4047      1.00000
     14      -3.3980      1.00000
     15      -3.3245      1.00000
     16      -3.2692      1.00000
     17      -3.1480      1.00000
     18      -3.0277      1.00000
     19      -2.9954      1.00000
     20      -2.9684      1.00000
     21      -2.7283      1.00000
     22      -2.6515      1.00000
     23      -2.5746      1.00000
     24      -2.5610      1.00000
     25      -2.5524      1.00000
     26      -2.5419      1.00000
     27      -2.4687      1.00000
     28      -2.4083      1.00000
     29      -2.4043      1.00000
     30      -2.4027      1.00000
     31      -2.4014      1.00000
     32      -2.3838      1.00000
     33      -2.3808      1.00000
     34      -2.3640      1.00000
     35      -2.3306      1.00000
     36      -2.2342      1.00000
     37      -2.2340      1.00000
     38      -2.1616      1.00000
     39      -2.1603      1.00000
     40      -2.1455      1.00000
     41      -2.1349      1.00000
     42      -2.0646      1.00000
     43      -2.0584      1.00000
     44      -1.9862      1.00000
     45      -1.9603      1.00000
     46      -1.9588      1.00000
     47      -1.9144      1.00000
     48      -1.8876      1.00000
     49      -1.8856      1.00000
     50      -1.8745      1.00000
     51      -1.8538      1.00000
     52      -1.7524      1.00000
     53      -1.7516      1.00000
     54      -1.7245      1.00000
     55      -1.6966      1.00000
     56      -1.6854      1.00000
     57      -1.6675      1.00000
     58      -1.5586      1.00000
     59      -1.5496      1.00000
     60      -1.5395      1.00000
     61      -1.5136      1.00000
     62      -1.3812      1.00000
     63      -1.3732      1.00000
     64      -1.3544      1.00000
     65      -1.3253      1.00000
     66      -1.3094      1.00000
     67      -1.2789      1.00000
     68      -1.2533      1.00000
     69      -1.2517      1.00000
     70      -1.2444      1.00000
     71      -1.2393      1.00000
     72      -1.2223      1.00000
     73      -1.1579      1.00000
     74      -1.1229      1.00000
     75      -1.1158      1.00000
     76      -1.0932      1.00000
     77      -1.0690      1.00000
     78      -1.0481      1.00000
     79      -0.9837      1.00000
     80      -0.9770      1.00000
     81      -0.9691      1.00000
     82      -0.9446      1.00000
     83      -0.9347      1.00000
     84      -0.9260      1.00000
     85      -0.9172      1.00000
     86      -0.9054      1.00000
     87      -0.9004      1.00000
     88      -0.8835      1.00000
     89      -0.8755      1.00000
     90      -0.8645      1.00000
     91      -0.8618      1.00000
     92      -0.8441      1.00000
     93      -0.8407      1.00000
     94      -0.8345      1.00000
     95      -0.8292      1.00000
     96      -0.8070      1.00000
     97      -0.7899      1.00000
     98      -0.7781      1.00000
     99      -0.7569      1.00000
    100      -0.7539      1.00000
    101      -0.7312      1.00000
    102      -0.7214      1.00000
    103      -0.7200      1.00000
    104      -0.6975      1.00000
    105      -0.6917      1.00000
    106      -0.6855      1.00000
    107      -0.6748      1.00000
    108      -0.6589      1.00000
    109      -0.6483      1.00000
    110      -0.6411      1.00000
    111      -0.6357      1.00000
    112      -0.6225      1.00000
    113      -0.6092      1.00000
    114      -0.5760      1.00000
    115      -0.5603      1.00000
    116      -0.4967      1.00000
    117      -0.4324      1.00000
    118      -0.3518      1.00000
    119      -0.3384      1.00000
    120      -0.3376      1.00000
    121      -0.3186      1.00000
    122      -0.3048      1.00000
    123      -0.2813      1.00000
    124      -0.2754      1.00000
    125      -0.2660      1.00000
    126      -0.2614      1.00000
    127      -0.2594      1.00000
    128      -0.2556      1.00000
    129      -0.1911      1.00000
    130      -0.1660      1.00000
    131      -0.1447      1.00000
    132      -0.0998      1.00000
    133      -0.0666      1.00000
    134      -0.0643      1.00000
    135      -0.0585      1.00000
    136      -0.0526      1.00000
    137       0.0163      0.99999
    138       0.0221      0.99999
    139       0.0379      0.99999
    140       0.0521      0.99999
    141       0.0584      0.99999
    142       0.0832      0.99999
    143       0.1180      0.99998
    144       0.1286      0.99998
    145       0.1474      0.99998
    146       0.1528      0.99998
    147       0.1612      0.99997
    148       0.1690      0.99997
    149       0.1740      0.99997
    150       0.1917      0.99996
    151       0.2225      0.99995
    152       0.2263      0.99995
    153       0.2422      0.99994
    154       0.2665      0.99993
    155       0.2706      0.99992
    156       0.2737      0.99992
    157       0.2795      0.99991
    158       0.2880      0.99991
    159       0.3103      0.99988
    160       0.3166      0.99988
    161       0.3555      0.99982
    162       0.3711      0.99979
    163       0.4084      0.99969
    164       0.4340      0.99960
    165       0.4577      0.99949
    166       0.4617      0.99947
    167       0.4688      0.99943
    168       0.4796      0.99937
    169       0.4805      0.99936
    170       0.4856      0.99933
    171       0.5165      0.99909
    172       0.5238      0.99902
    173       0.5404      0.99884
    174       0.5410      0.99883
    175       0.5469      0.99876
    176       0.5478      0.99875
    177       0.5588      0.99861
    178       0.5705      0.99844
    179       0.5714      0.99842
    180       0.5721      0.99841
    181       0.5771      0.99833
    182       0.5951      0.99800
    183       0.6105      0.99767
    184       0.6396      0.99688
    185       0.6475      0.99663
    186       0.6514      0.99650
    187       0.6590      0.99622
    188       0.6619      0.99611
    189       0.6700      0.99578
    190       0.6733      0.99564
    191       0.7398      0.99155
    192       0.7707      0.98854
    193       0.7844      0.98688
    194       1.0148      0.88248
    195       1.0567      0.83157
    196       1.0738      0.80626
    197       1.1629      0.63052
    198       1.3379      0.22878
    199       1.3887      0.15144
    200       1.4590      0.08120
    201       1.6596      0.01175
    202       1.6644      0.01120
    203       1.9338      0.00077
    204       2.3595      0.00001
    205       2.7449      0.00000
    206       2.7530      0.00000
    207       2.9849      0.00000
    208       3.2654      0.00000
    209       3.8296      0.00000
    210       3.8910      0.00000
    211       4.0329      0.00000
    212       4.0541      0.00000
    213       4.5883      0.00000
    214       4.8067      0.00000
    215       4.9002      0.00000
    216       5.0479      0.00000
    217       5.0617      0.00000
    218       5.1321      0.00000
    219       5.2717      0.00000
    220       5.5898      0.00000
    221       5.7071      0.00000
    222       5.9289      0.00000
    223       5.9833      0.00000
    224       6.1419      0.00000
    225       6.6386      0.00000
    226       6.6866      0.00000
    227       6.7227      0.00000
    228       7.0790      0.00000
    229       7.1468      0.00000
    230       7.2363      0.00000
    231       7.3889      0.00000
    232       7.4786      0.00000
    233       7.5783      0.00000
    234       7.6549      0.00000
    235       7.8328      0.00000
    236       7.9749      0.00000
    237       7.9928      0.00000
    238       8.0992      0.00000
    239       8.1719      0.00000
    240       8.2470      0.00000
    241       8.3292      0.00000
    242       8.4395      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7241      1.00000
      2      -6.2961      1.00000
      3      -6.0787      1.00000
      4      -5.7945      1.00000
      5      -4.9449      1.00000
      6      -4.7275      1.00000
      7      -4.7070      1.00000
      8      -4.5396      1.00000
      9      -4.4604      1.00000
     10      -4.2025      1.00000
     11      -3.4842      1.00000
     12      -3.4423      1.00000
     13      -3.2862      1.00000
     14      -3.1273      1.00000
     15      -3.0943      1.00000
     16      -2.9993      1.00000
     17      -2.8416      1.00000
     18      -2.8369      1.00000
     19      -2.8356      1.00000
     20      -2.8330      1.00000
     21      -2.7889      1.00000
     22      -2.7433      1.00000
     23      -2.6864      1.00000
     24      -2.6840      1.00000
     25      -2.6837      1.00000
     26      -2.6747      1.00000
     27      -2.6265      1.00000
     28      -2.5351      1.00000
     29      -2.4807      1.00000
     30      -2.4573      1.00000
     31      -2.4173      1.00000
     32      -2.3582      1.00000
     33      -2.3539      1.00000
     34      -2.3486      1.00000
     35      -2.3264      1.00000
     36      -2.3092      1.00000
     37      -2.3084      1.00000
     38      -2.3022      1.00000
     39      -2.2873      1.00000
     40      -2.0806      1.00000
     41      -2.0774      1.00000
     42      -2.0362      1.00000
     43      -2.0152      1.00000
     44      -2.0093      1.00000
     45      -2.0008      1.00000
     46      -1.9557      1.00000
     47      -1.9027      1.00000
     48      -1.8679      1.00000
     49      -1.8452      1.00000
     50      -1.8378      1.00000
     51      -1.8308      1.00000
     52      -1.8302      1.00000
     53      -1.7129      1.00000
     54      -1.6863      1.00000
     55      -1.5873      1.00000
     56      -1.5781      1.00000
     57      -1.5772      1.00000
     58      -1.5614      1.00000
     59      -1.5283      1.00000
     60      -1.5262      1.00000
     61      -1.5247      1.00000
     62      -1.5011      1.00000
     63      -1.4599      1.00000
     64      -1.4128      1.00000
     65      -1.3477      1.00000
     66      -1.3155      1.00000
     67      -1.3109      1.00000
     68      -1.3030      1.00000
     69      -1.2968      1.00000
     70      -1.2851      1.00000
     71      -1.2268      1.00000
     72      -1.2247      1.00000
     73      -1.2220      1.00000
     74      -1.1889      1.00000
     75      -1.1886      1.00000
     76      -1.1761      1.00000
     77      -1.1609      1.00000
     78      -1.1258      1.00000
     79      -1.1106      1.00000
     80      -1.1062      1.00000
     81      -1.1045      1.00000
     82      -1.0757      1.00000
     83      -1.0193      1.00000
     84      -1.0074      1.00000
     85      -0.9823      1.00000
     86      -0.9675      1.00000
     87      -0.9553      1.00000
     88      -0.9403      1.00000
     89      -0.9296      1.00000
     90      -0.9083      1.00000
     91      -0.9052      1.00000
     92      -0.8621      1.00000
     93      -0.8521      1.00000
     94      -0.8469      1.00000
     95      -0.8330      1.00000
     96      -0.7886      1.00000
     97      -0.7873      1.00000
     98      -0.7386      1.00000
     99      -0.7200      1.00000
    100      -0.7153      1.00000
    101      -0.7045      1.00000
    102      -0.7032      1.00000
    103      -0.6972      1.00000
    104      -0.6718      1.00000
    105      -0.6582      1.00000
    106      -0.6573      1.00000
    107      -0.6390      1.00000
    108      -0.6331      1.00000
    109      -0.5737      1.00000
    110      -0.5457      1.00000
    111      -0.5342      1.00000
    112      -0.4918      1.00000
    113      -0.4911      1.00000
    114      -0.4894      1.00000
    115      -0.4822      1.00000
    116      -0.4801      1.00000
    117      -0.4311      1.00000
    118      -0.4183      1.00000
    119      -0.4075      1.00000
    120      -0.3911      1.00000
    121      -0.3891      1.00000
    122      -0.3844      1.00000
    123      -0.3509      1.00000
    124      -0.3461      1.00000
    125      -0.3453      1.00000
    126      -0.3312      1.00000
    127      -0.3237      1.00000
    128      -0.3205      1.00000
    129      -0.2776      1.00000
    130      -0.2628      1.00000
    131      -0.2582      1.00000
    132      -0.2376      1.00000
    133      -0.2171      1.00000
    134      -0.2165      1.00000
    135      -0.2133      1.00000
    136      -0.1131      1.00000
    137      -0.1065      1.00000
    138      -0.0982      1.00000
    139      -0.0146      1.00000
    140      -0.0130      1.00000
    141       0.0232      0.99999
    142       0.0713      0.99999
    143       0.1189      0.99998
    144       0.1302      0.99998
    145       0.1393      0.99998
    146       0.1533      0.99998
    147       0.1580      0.99997
    148       0.1680      0.99997
    149       0.2077      0.99996
    150       0.2102      0.99996
    151       0.2121      0.99996
    152       0.2160      0.99995
    153       0.2442      0.99994
    154       0.2488      0.99994
    155       0.2806      0.99991
    156       0.2908      0.99990
    157       0.2961      0.99990
    158       0.2981      0.99990
    159       0.3046      0.99989
    160       0.3092      0.99989
    161       0.3113      0.99988
    162       0.3443      0.99984
    163       0.4056      0.99970
    164       0.4386      0.99958
    165       0.4703      0.99943
    166       0.4833      0.99935
    167       0.4908      0.99929
    168       0.5179      0.99907
    169       0.5188      0.99907
    170       0.5202      0.99905
    171       0.5251      0.99901
    172       0.5310      0.99895
    173       0.5469      0.99876
    174       0.5618      0.99857
    175       0.5645      0.99853
    176       0.5735      0.99839
    177       0.5822      0.99824
    178       0.6220      0.99738
    179       0.6399      0.99687
    180       0.6479      0.99661
    181       0.6502      0.99654
    182       0.6507      0.99652
    183       0.6550      0.99636
    184       0.6578      0.99626
    185       0.6635      0.99604
    186       0.6635      0.99604
    187       0.7149      0.99341
    188       0.7233      0.99283
    189       0.7351      0.99194
    190       0.7355      0.99191
    191       0.7411      0.99145
    192       0.8487      0.97531
    193       0.8652      0.97101
    194       1.0965      0.76826
    195       1.6288      0.01592
    196       1.7499      0.00480
    197       2.0155      0.00034
    198       2.0596      0.00022
    199       2.2471      0.00003
    200       2.2961      0.00002
    201       2.3054      0.00002
    202       2.3065      0.00002
    203       2.4574      0.00000
    204       2.6890      0.00000
    205       2.8896      0.00000
    206       2.8978      0.00000
    207       2.9411      0.00000
    208       3.1104      0.00000
    209       3.4522      0.00000
    210       3.5217      0.00000
    211       3.5837      0.00000
    212       3.7028      0.00000
    213       3.8441      0.00000
    214       3.9315      0.00000
    215       4.1132      0.00000
    216       4.2217      0.00000
    217       4.2543      0.00000
    218       4.5247      0.00000
    219       5.3878      0.00000
    220       5.6622      0.00000
    221       5.7384      0.00000
    222       5.8532      0.00000
    223       6.0529      0.00000
    224       6.0899      0.00000
    225       6.1667      0.00000
    226       6.1960      0.00000
    227       6.2253      0.00000
    228       6.3697      0.00000
    229       6.9417      0.00000
    230       7.0461      0.00000
    231       7.2756      0.00000
    232       7.4505      0.00000
    233       7.6471      0.00000
    234       7.7045      0.00000
    235       7.8628      0.00000
    236       7.8697      0.00000
    237       7.9203      0.00000
    238       8.0103      0.00000
    239       8.0948      0.00000
    240       8.2033      0.00000
    241       8.2354      0.00000
    242       8.2692      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7250      1.00000
      2      -6.7966      1.00000
      3      -6.0275      1.00000
      4      -5.3474      1.00000
      5      -5.0555      1.00000
      6      -4.6885      1.00000
      7      -4.5166      1.00000
      8      -4.3323      1.00000
      9      -4.2974      1.00000
     10      -3.9150      1.00000
     11      -3.6436      1.00000
     12      -3.4350      1.00000
     13      -3.4055      1.00000
     14      -3.3998      1.00000
     15      -3.3571      1.00000
     16      -3.2640      1.00000
     17      -3.1503      1.00000
     18      -3.0209      1.00000
     19      -2.9996      1.00000
     20      -2.9774      1.00000
     21      -2.7105      1.00000
     22      -2.6282      1.00000
     23      -2.5874      1.00000
     24      -2.5628      1.00000
     25      -2.5523      1.00000
     26      -2.5398      1.00000
     27      -2.4881      1.00000
     28      -2.4102      1.00000
     29      -2.4044      1.00000
     30      -2.4035      1.00000
     31      -2.4012      1.00000
     32      -2.3854      1.00000
     33      -2.3809      1.00000
     34      -2.3584      1.00000
     35      -2.3108      1.00000
     36      -2.2369      1.00000
     37      -2.2316      1.00000
     38      -2.1647      1.00000
     39      -2.1581      1.00000
     40      -2.1487      1.00000
     41      -2.1386      1.00000
     42      -2.0613      1.00000
     43      -2.0573      1.00000
     44      -1.9907      1.00000
     45      -1.9690      1.00000
     46      -1.9572      1.00000
     47      -1.9225      1.00000
     48      -1.8966      1.00000
     49      -1.8829      1.00000
     50      -1.8761      1.00000
     51      -1.8527      1.00000
     52      -1.7538      1.00000
     53      -1.7520      1.00000
     54      -1.7083      1.00000
     55      -1.6969      1.00000
     56      -1.6868      1.00000
     57      -1.6616      1.00000
     58      -1.5641      1.00000
     59      -1.5430      1.00000
     60      -1.5347      1.00000
     61      -1.5148      1.00000
     62      -1.3912      1.00000
     63      -1.3742      1.00000
     64      -1.3506      1.00000
     65      -1.3209      1.00000
     66      -1.3144      1.00000
     67      -1.2870      1.00000
     68      -1.2595      1.00000
     69      -1.2508      1.00000
     70      -1.2445      1.00000
     71      -1.2375      1.00000
     72      -1.2218      1.00000
     73      -1.1511      1.00000
     74      -1.1216      1.00000
     75      -1.1087      1.00000
     76      -1.0932      1.00000
     77      -1.0744      1.00000
     78      -1.0413      1.00000
     79      -0.9810      1.00000
     80      -0.9755      1.00000
     81      -0.9688      1.00000
     82      -0.9495      1.00000
     83      -0.9353      1.00000
     84      -0.9287      1.00000
     85      -0.9165      1.00000
     86      -0.9095      1.00000
     87      -0.8965      1.00000
     88      -0.8836      1.00000
     89      -0.8776      1.00000
     90      -0.8650      1.00000
     91      -0.8585      1.00000
     92      -0.8510      1.00000
     93      -0.8413      1.00000
     94      -0.8382      1.00000
     95      -0.8312      1.00000
     96      -0.8162      1.00000
     97      -0.7860      1.00000
     98      -0.7776      1.00000
     99      -0.7554      1.00000
    100      -0.7515      1.00000
    101      -0.7336      1.00000
    102      -0.7246      1.00000
    103      -0.7146      1.00000
    104      -0.7048      1.00000
    105      -0.6919      1.00000
    106      -0.6835      1.00000
    107      -0.6689      1.00000
    108      -0.6553      1.00000
    109      -0.6513      1.00000
    110      -0.6440      1.00000
    111      -0.6307      1.00000
    112      -0.6232      1.00000
    113      -0.6131      1.00000
    114      -0.5785      1.00000
    115      -0.5601      1.00000
    116      -0.5026      1.00000
    117      -0.4062      1.00000
    118      -0.3563      1.00000
    119      -0.3450      1.00000
    120      -0.3413      1.00000
    121      -0.3240      1.00000
    122      -0.2987      1.00000
    123      -0.2789      1.00000
    124      -0.2694      1.00000
    125      -0.2659      1.00000
    126      -0.2621      1.00000
    127      -0.2565      1.00000
    128      -0.2527      1.00000
    129      -0.1907      1.00000
    130      -0.1680      1.00000
    131      -0.1418      1.00000
    132      -0.0787      1.00000
    133      -0.0662      1.00000
    134      -0.0629      1.00000
    135      -0.0577      1.00000
    136      -0.0509      1.00000
    137       0.0142      0.99999
    138       0.0230      0.99999
    139       0.0346      0.99999
    140       0.0502      0.99999
    141       0.0631      0.99999
    142       0.0825      0.99999
    143       0.1237      0.99998
    144       0.1254      0.99998
    145       0.1379      0.99998
    146       0.1480      0.99998
    147       0.1564      0.99998
    148       0.1663      0.99997
    149       0.1695      0.99997
    150       0.1894      0.99997
    151       0.2206      0.99995
    152       0.2237      0.99995
    153       0.2422      0.99994
    154       0.2621      0.99993
    155       0.2704      0.99992
    156       0.2712      0.99992
    157       0.2791      0.99991
    158       0.2875      0.99991
    159       0.3114      0.99988
    160       0.3192      0.99987
    161       0.3560      0.99982
    162       0.3688      0.99979
    163       0.4074      0.99969
    164       0.4463      0.99955
    165       0.4539      0.99951
    166       0.4605      0.99948
    167       0.4646      0.99946
    168       0.4723      0.99941
    169       0.4838      0.99934
    170       0.4850      0.99933
    171       0.5164      0.99909
    172       0.5295      0.99896
    173       0.5367      0.99888
    174       0.5398      0.99885
    175       0.5467      0.99877
    176       0.5477      0.99875
    177       0.5579      0.99862
    178       0.5692      0.99846
    179       0.5708      0.99843
    180       0.5725      0.99840
    181       0.5767      0.99834
    182       0.5997      0.99791
    183       0.6084      0.99772
    184       0.6366      0.99698
    185       0.6452      0.99670
    186       0.6520      0.99647
    187       0.6576      0.99627
    188       0.6628      0.99607
    189       0.6666      0.99592
    190       0.6738      0.99562
    191       0.7397      0.99157
    192       0.7685      0.98878
    193       0.8067      0.98365
    194       0.9743      0.91837
    195       1.0711      0.81044
    196       1.0777      0.80006
    197       1.1787      0.59307
    198       1.3515      0.20571
    199       1.3747      0.17028
    200       1.4555      0.08387
    201       1.6192      0.01750
    202       1.6826      0.00935
    203       1.9382      0.00073
    204       2.3762      0.00001
    205       2.6467      0.00000
    206       2.8599      0.00000
    207       3.0269      0.00000
    208       3.2440      0.00000
    209       3.7296      0.00000
    210       4.0013      0.00000
    211       4.0260      0.00000
    212       4.0812      0.00000
    213       4.5622      0.00000
    214       4.8050      0.00000
    215       4.8968      0.00000
    216       4.9937      0.00000
    217       5.0977      0.00000
    218       5.1425      0.00000
    219       5.3271      0.00000
    220       5.5877      0.00000
    221       5.7588      0.00000
    222       5.9105      0.00000
    223       5.9327      0.00000
    224       6.1403      0.00000
    225       6.6088      0.00000
    226       6.6803      0.00000
    227       6.7201      0.00000
    228       6.8389      0.00000
    229       7.2224      0.00000
    230       7.3465      0.00000
    231       7.3874      0.00000
    232       7.4511      0.00000
    233       7.6366      0.00000
    234       7.6925      0.00000
    235       7.7914      0.00000
    236       7.9691      0.00000
    237       8.0088      0.00000
    238       8.0910      0.00000
    239       8.1708      0.00000
    240       8.2094      0.00000
    241       8.2917      0.00000
    242       8.4819      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7243      1.00000
      2      -6.3918      1.00000
      3      -5.9731      1.00000
      4      -5.4463      1.00000
      5      -5.3908      1.00000
      6      -5.0162      1.00000
      7      -4.7048      1.00000
      8      -4.5244      1.00000
      9      -4.2365      1.00000
     10      -3.9739      1.00000
     11      -3.4519      1.00000
     12      -3.4468      1.00000
     13      -3.3325      1.00000
     14      -3.0451      1.00000
     15      -3.0381      1.00000
     16      -2.9170      1.00000
     17      -2.9133      1.00000
     18      -2.9113      1.00000
     19      -2.8842      1.00000
     20      -2.8806      1.00000
     21      -2.8678      1.00000
     22      -2.7469      1.00000
     23      -2.6949      1.00000
     24      -2.6819      1.00000
     25      -2.6784      1.00000
     26      -2.5479      1.00000
     27      -2.5362      1.00000
     28      -2.5104      1.00000
     29      -2.4862      1.00000
     30      -2.4734      1.00000
     31      -2.4537      1.00000
     32      -2.4396      1.00000
     33      -2.4085      1.00000
     34      -2.3819      1.00000
     35      -2.3719      1.00000
     36      -2.3394      1.00000
     37      -2.3274      1.00000
     38      -2.2925      1.00000
     39      -2.2095      1.00000
     40      -2.1450      1.00000
     41      -2.1385      1.00000
     42      -2.1029      1.00000
     43      -2.0143      1.00000
     44      -1.9938      1.00000
     45      -1.9727      1.00000
     46      -1.9645      1.00000
     47      -1.8886      1.00000
     48      -1.8469      1.00000
     49      -1.8322      1.00000
     50      -1.7829      1.00000
     51      -1.7592      1.00000
     52      -1.7531      1.00000
     53      -1.7420      1.00000
     54      -1.6902      1.00000
     55      -1.6167      1.00000
     56      -1.5904      1.00000
     57      -1.5754      1.00000
     58      -1.5651      1.00000
     59      -1.5611      1.00000
     60      -1.5375      1.00000
     61      -1.4680      1.00000
     62      -1.4596      1.00000
     63      -1.4455      1.00000
     64      -1.4168      1.00000
     65      -1.3739      1.00000
     66      -1.3680      1.00000
     67      -1.3561      1.00000
     68      -1.3349      1.00000
     69      -1.3198      1.00000
     70      -1.2780      1.00000
     71      -1.2435      1.00000
     72      -1.1881      1.00000
     73      -1.1363      1.00000
     74      -1.1341      1.00000
     75      -1.1265      1.00000
     76      -1.1218      1.00000
     77      -1.1175      1.00000
     78      -1.0818      1.00000
     79      -1.0807      1.00000
     80      -1.0770      1.00000
     81      -1.0691      1.00000
     82      -1.0549      1.00000
     83      -1.0159      1.00000
     84      -0.9938      1.00000
     85      -0.9738      1.00000
     86      -0.9578      1.00000
     87      -0.9476      1.00000
     88      -0.9392      1.00000
     89      -0.9350      1.00000
     90      -0.9118      1.00000
     91      -0.8856      1.00000
     92      -0.8765      1.00000
     93      -0.8659      1.00000
     94      -0.8362      1.00000
     95      -0.8325      1.00000
     96      -0.8161      1.00000
     97      -0.8044      1.00000
     98      -0.8007      1.00000
     99      -0.7793      1.00000
    100      -0.7734      1.00000
    101      -0.7597      1.00000
    102      -0.7507      1.00000
    103      -0.7390      1.00000
    104      -0.7312      1.00000
    105      -0.7284      1.00000
    106      -0.7195      1.00000
    107      -0.6828      1.00000
    108      -0.6788      1.00000
    109      -0.6678      1.00000
    110      -0.6097      1.00000
    111      -0.5996      1.00000
    112      -0.5906      1.00000
    113      -0.5748      1.00000
    114      -0.5155      1.00000
    115      -0.4881      1.00000
    116      -0.4734      1.00000
    117      -0.4579      1.00000
    118      -0.4021      1.00000
    119      -0.3794      1.00000
    120      -0.3315      1.00000
    121      -0.3186      1.00000
    122      -0.3119      1.00000
    123      -0.3062      1.00000
    124      -0.2944      1.00000
    125      -0.2909      1.00000
    126      -0.2852      1.00000
    127      -0.2819      1.00000
    128      -0.2710      1.00000
    129      -0.2464      1.00000
    130      -0.2401      1.00000
    131      -0.2078      1.00000
    132      -0.1659      1.00000
    133      -0.1577      1.00000
    134      -0.1494      1.00000
    135      -0.1302      1.00000
    136      -0.1199      1.00000
    137      -0.0892      1.00000
    138      -0.0555      1.00000
    139      -0.0076      1.00000
    140       0.0079      0.99999
    141       0.0251      0.99999
    142       0.0624      0.99999
    143       0.0841      0.99999
    144       0.1029      0.99999
    145       0.1166      0.99998
    146       0.1214      0.99998
    147       0.1254      0.99998
    148       0.1466      0.99998
    149       0.1504      0.99998
    150       0.1614      0.99997
    151       0.1809      0.99997
    152       0.1970      0.99996
    153       0.2126      0.99996
    154       0.2172      0.99995
    155       0.2325      0.99995
    156       0.2454      0.99994
    157       0.2486      0.99994
    158       0.2971      0.99990
    159       0.3062      0.99989
    160       0.3174      0.99988
    161       0.3593      0.99981
    162       0.3764      0.99978
    163       0.4126      0.99968
    164       0.4209      0.99965
    165       0.4598      0.99948
    166       0.4852      0.99933
    167       0.4988      0.99924
    168       0.5190      0.99907
    169       0.5229      0.99903
    170       0.5350      0.99890
    171       0.5585      0.99861
    172       0.5653      0.99852
    173       0.5735      0.99839
    174       0.5759      0.99835
    175       0.5767      0.99834
    176       0.5805      0.99827
    177       0.5825      0.99824
    178       0.5854      0.99819
    179       0.5867      0.99816
    180       0.6029      0.99784
    181       0.6309      0.99714
    182       0.6487      0.99659
    183       0.6532      0.99643
    184       0.6620      0.99610
    185       0.6835      0.99518
    186       0.6897      0.99487
    187       0.6920      0.99475
    188       0.7302      0.99232
    189       0.7492      0.99073
    190       0.7569      0.99000
    191       0.8425      0.97677
    192       1.0145      0.88273
    193       1.1910      0.56320
    194       1.2006      0.53927
    195       1.2829      0.33968
    196       1.4514      0.08703
    197       1.5261      0.04321
    198       2.0070      0.00037
    199       2.1414      0.00010
    200       2.1980      0.00005
    201       2.3283      0.00001
    202       2.5778      0.00000
    203       2.7136      0.00000
    204       2.7299      0.00000
    205       2.8224      0.00000
    206       2.8978      0.00000
    207       2.9111      0.00000
    208       3.0255      0.00000
    209       3.3440      0.00000
    210       3.5794      0.00000
    211       3.7532      0.00000
    212       3.9118      0.00000
    213       4.1682      0.00000
    214       4.2847      0.00000
    215       4.3754      0.00000
    216       4.5260      0.00000
    217       4.7193      0.00000
    218       4.8568      0.00000
    219       4.9164      0.00000
    220       4.9555      0.00000
    221       5.1535      0.00000
    222       5.2456      0.00000
    223       5.5243      0.00000
    224       6.0051      0.00000
    225       6.2018      0.00000
    226       6.3568      0.00000
    227       6.4758      0.00000
    228       6.7135      0.00000
    229       6.8439      0.00000
    230       6.8662      0.00000
    231       7.1539      0.00000
    232       7.2770      0.00000
    233       7.3462      0.00000
    234       7.4012      0.00000
    235       7.6240      0.00000
    236       7.7366      0.00000
    237       7.8720      0.00000
    238       8.1380      0.00000
    239       8.2526      0.00000
    240       8.3574      0.00000
    241       8.4799      0.00000
    242       8.5988      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7243      1.00000
      2      -6.3918      1.00000
      3      -5.9731      1.00000
      4      -5.4463      1.00000
      5      -5.3908      1.00000
      6      -5.0162      1.00000
      7      -4.7048      1.00000
      8      -4.5244      1.00000
      9      -4.2365      1.00000
     10      -3.9739      1.00000
     11      -3.4519      1.00000
     12      -3.4468      1.00000
     13      -3.3325      1.00000
     14      -3.0451      1.00000
     15      -3.0381      1.00000
     16      -2.9170      1.00000
     17      -2.9133      1.00000
     18      -2.9113      1.00000
     19      -2.8842      1.00000
     20      -2.8806      1.00000
     21      -2.8678      1.00000
     22      -2.7469      1.00000
     23      -2.6949      1.00000
     24      -2.6819      1.00000
     25      -2.6784      1.00000
     26      -2.5479      1.00000
     27      -2.5362      1.00000
     28      -2.5104      1.00000
     29      -2.4862      1.00000
     30      -2.4734      1.00000
     31      -2.4537      1.00000
     32      -2.4396      1.00000
     33      -2.4085      1.00000
     34      -2.3819      1.00000
     35      -2.3719      1.00000
     36      -2.3394      1.00000
     37      -2.3274      1.00000
     38      -2.2925      1.00000
     39      -2.2095      1.00000
     40      -2.1450      1.00000
     41      -2.1385      1.00000
     42      -2.1029      1.00000
     43      -2.0143      1.00000
     44      -1.9938      1.00000
     45      -1.9727      1.00000
     46      -1.9645      1.00000
     47      -1.8886      1.00000
     48      -1.8469      1.00000
     49      -1.8322      1.00000
     50      -1.7829      1.00000
     51      -1.7592      1.00000
     52      -1.7531      1.00000
     53      -1.7420      1.00000
     54      -1.6902      1.00000
     55      -1.6167      1.00000
     56      -1.5904      1.00000
     57      -1.5754      1.00000
     58      -1.5651      1.00000
     59      -1.5611      1.00000
     60      -1.5375      1.00000
     61      -1.4680      1.00000
     62      -1.4596      1.00000
     63      -1.4455      1.00000
     64      -1.4168      1.00000
     65      -1.3739      1.00000
     66      -1.3680      1.00000
     67      -1.3561      1.00000
     68      -1.3349      1.00000
     69      -1.3198      1.00000
     70      -1.2780      1.00000
     71      -1.2435      1.00000
     72      -1.1881      1.00000
     73      -1.1363      1.00000
     74      -1.1341      1.00000
     75      -1.1265      1.00000
     76      -1.1218      1.00000
     77      -1.1175      1.00000
     78      -1.0818      1.00000
     79      -1.0807      1.00000
     80      -1.0770      1.00000
     81      -1.0691      1.00000
     82      -1.0549      1.00000
     83      -1.0159      1.00000
     84      -0.9938      1.00000
     85      -0.9738      1.00000
     86      -0.9578      1.00000
     87      -0.9476      1.00000
     88      -0.9392      1.00000
     89      -0.9350      1.00000
     90      -0.9118      1.00000
     91      -0.8856      1.00000
     92      -0.8765      1.00000
     93      -0.8659      1.00000
     94      -0.8362      1.00000
     95      -0.8325      1.00000
     96      -0.8161      1.00000
     97      -0.8044      1.00000
     98      -0.8007      1.00000
     99      -0.7793      1.00000
    100      -0.7734      1.00000
    101      -0.7597      1.00000
    102      -0.7507      1.00000
    103      -0.7390      1.00000
    104      -0.7312      1.00000
    105      -0.7284      1.00000
    106      -0.7195      1.00000
    107      -0.6828      1.00000
    108      -0.6788      1.00000
    109      -0.6678      1.00000
    110      -0.6097      1.00000
    111      -0.5995      1.00000
    112      -0.5906      1.00000
    113      -0.5748      1.00000
    114      -0.5155      1.00000
    115      -0.4881      1.00000
    116      -0.4734      1.00000
    117      -0.4579      1.00000
    118      -0.4021      1.00000
    119      -0.3794      1.00000
    120      -0.3315      1.00000
    121      -0.3186      1.00000
    122      -0.3119      1.00000
    123      -0.3062      1.00000
    124      -0.2944      1.00000
    125      -0.2909      1.00000
    126      -0.2852      1.00000
    127      -0.2819      1.00000
    128      -0.2710      1.00000
    129      -0.2464      1.00000
    130      -0.2401      1.00000
    131      -0.2078      1.00000
    132      -0.1659      1.00000
    133      -0.1577      1.00000
    134      -0.1494      1.00000
    135      -0.1302      1.00000
    136      -0.1199      1.00000
    137      -0.0892      1.00000
    138      -0.0555      1.00000
    139      -0.0076      1.00000
    140       0.0079      0.99999
    141       0.0251      0.99999
    142       0.0624      0.99999
    143       0.0841      0.99999
    144       0.1029      0.99999
    145       0.1166      0.99998
    146       0.1214      0.99998
    147       0.1254      0.99998
    148       0.1466      0.99998
    149       0.1504      0.99998
    150       0.1615      0.99997
    151       0.1809      0.99997
    152       0.1970      0.99996
    153       0.2126      0.99996
    154       0.2172      0.99995
    155       0.2325      0.99995
    156       0.2454      0.99994
    157       0.2486      0.99994
    158       0.2971      0.99990
    159       0.3062      0.99989
    160       0.3174      0.99988
    161       0.3593      0.99981
    162       0.3764      0.99978
    163       0.4126      0.99968
    164       0.4209      0.99965
    165       0.4598      0.99948
    166       0.4852      0.99933
    167       0.4988      0.99924
    168       0.5190      0.99907
    169       0.5229      0.99903
    170       0.5350      0.99890
    171       0.5585      0.99861
    172       0.5653      0.99852
    173       0.5735      0.99839
    174       0.5759      0.99835
    175       0.5767      0.99834
    176       0.5805      0.99827
    177       0.5825      0.99824
    178       0.5854      0.99819
    179       0.5868      0.99816
    180       0.6029      0.99784
    181       0.6309      0.99714
    182       0.6487      0.99659
    183       0.6532      0.99643
    184       0.6620      0.99610
    185       0.6835      0.99518
    186       0.6897      0.99487
    187       0.6920      0.99475
    188       0.7302      0.99232
    189       0.7492      0.99073
    190       0.7569      0.99000
    191       0.8425      0.97677
    192       1.0145      0.88273
    193       1.1910      0.56319
    194       1.2006      0.53927
    195       1.2828      0.33969
    196       1.4514      0.08703
    197       1.5261      0.04321
    198       2.0070      0.00037
    199       2.1414      0.00010
    200       2.1980      0.00005
    201       2.3283      0.00001
    202       2.5777      0.00000
    203       2.7136      0.00000
    204       2.7300      0.00000
    205       2.8224      0.00000
    206       2.8977      0.00000
    207       2.9111      0.00000
    208       3.0255      0.00000
    209       3.3440      0.00000
    210       3.5794      0.00000
    211       3.7532      0.00000
    212       3.9118      0.00000
    213       4.1682      0.00000
    214       4.2847      0.00000
    215       4.3754      0.00000
    216       4.5260      0.00000
    217       4.7193      0.00000
    218       4.8569      0.00000
    219       4.9164      0.00000
    220       4.9554      0.00000
    221       5.1535      0.00000
    222       5.2456      0.00000
    223       5.5242      0.00000
    224       6.0051      0.00000
    225       6.2020      0.00000
    226       6.3569      0.00000
    227       6.4757      0.00000
    228       6.7135      0.00000
    229       6.8438      0.00000
    230       6.8663      0.00000
    231       7.1540      0.00000
    232       7.2770      0.00000
    233       7.3462      0.00000
    234       7.4011      0.00000
    235       7.6238      0.00000
    236       7.7368      0.00000
    237       7.8720      0.00000
    238       8.1381      0.00000
    239       8.2527      0.00000
    240       8.3575      0.00000
    241       8.4799      0.00000
    242       8.5917      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7250      1.00000
      2      -6.7966      1.00000
      3      -6.0275      1.00000
      4      -5.3474      1.00000
      5      -5.0556      1.00000
      6      -4.6885      1.00000
      7      -4.5166      1.00000
      8      -4.3323      1.00000
      9      -4.2974      1.00000
     10      -3.9150      1.00000
     11      -3.6436      1.00000
     12      -3.4350      1.00000
     13      -3.4055      1.00000
     14      -3.3998      1.00000
     15      -3.3571      1.00000
     16      -3.2640      1.00000
     17      -3.1503      1.00000
     18      -3.0209      1.00000
     19      -2.9996      1.00000
     20      -2.9774      1.00000
     21      -2.7105      1.00000
     22      -2.6282      1.00000
     23      -2.5874      1.00000
     24      -2.5628      1.00000
     25      -2.5523      1.00000
     26      -2.5398      1.00000
     27      -2.4881      1.00000
     28      -2.4102      1.00000
     29      -2.4044      1.00000
     30      -2.4035      1.00000
     31      -2.4012      1.00000
     32      -2.3854      1.00000
     33      -2.3809      1.00000
     34      -2.3584      1.00000
     35      -2.3108      1.00000
     36      -2.2369      1.00000
     37      -2.2316      1.00000
     38      -2.1647      1.00000
     39      -2.1581      1.00000
     40      -2.1487      1.00000
     41      -2.1387      1.00000
     42      -2.0613      1.00000
     43      -2.0573      1.00000
     44      -1.9907      1.00000
     45      -1.9690      1.00000
     46      -1.9572      1.00000
     47      -1.9225      1.00000
     48      -1.8966      1.00000
     49      -1.8829      1.00000
     50      -1.8761      1.00000
     51      -1.8527      1.00000
     52      -1.7538      1.00000
     53      -1.7520      1.00000
     54      -1.7083      1.00000
     55      -1.6969      1.00000
     56      -1.6868      1.00000
     57      -1.6616      1.00000
     58      -1.5641      1.00000
     59      -1.5430      1.00000
     60      -1.5347      1.00000
     61      -1.5148      1.00000
     62      -1.3912      1.00000
     63      -1.3742      1.00000
     64      -1.3506      1.00000
     65      -1.3210      1.00000
     66      -1.3144      1.00000
     67      -1.2870      1.00000
     68      -1.2595      1.00000
     69      -1.2508      1.00000
     70      -1.2445      1.00000
     71      -1.2375      1.00000
     72      -1.2218      1.00000
     73      -1.1511      1.00000
     74      -1.1216      1.00000
     75      -1.1086      1.00000
     76      -1.0932      1.00000
     77      -1.0744      1.00000
     78      -1.0413      1.00000
     79      -0.9810      1.00000
     80      -0.9755      1.00000
     81      -0.9688      1.00000
     82      -0.9495      1.00000
     83      -0.9353      1.00000
     84      -0.9287      1.00000
     85      -0.9165      1.00000
     86      -0.9095      1.00000
     87      -0.8965      1.00000
     88      -0.8836      1.00000
     89      -0.8776      1.00000
     90      -0.8650      1.00000
     91      -0.8585      1.00000
     92      -0.8510      1.00000
     93      -0.8413      1.00000
     94      -0.8382      1.00000
     95      -0.8312      1.00000
     96      -0.8162      1.00000
     97      -0.7860      1.00000
     98      -0.7776      1.00000
     99      -0.7554      1.00000
    100      -0.7515      1.00000
    101      -0.7336      1.00000
    102      -0.7246      1.00000
    103      -0.7146      1.00000
    104      -0.7048      1.00000
    105      -0.6919      1.00000
    106      -0.6835      1.00000
    107      -0.6689      1.00000
    108      -0.6553      1.00000
    109      -0.6513      1.00000
    110      -0.6440      1.00000
    111      -0.6307      1.00000
    112      -0.6232      1.00000
    113      -0.6131      1.00000
    114      -0.5785      1.00000
    115      -0.5601      1.00000
    116      -0.5026      1.00000
    117      -0.4062      1.00000
    118      -0.3564      1.00000
    119      -0.3450      1.00000
    120      -0.3413      1.00000
    121      -0.3240      1.00000
    122      -0.2987      1.00000
    123      -0.2789      1.00000
    124      -0.2694      1.00000
    125      -0.2659      1.00000
    126      -0.2621      1.00000
    127      -0.2565      1.00000
    128      -0.2527      1.00000
    129      -0.1907      1.00000
    130      -0.1680      1.00000
    131      -0.1418      1.00000
    132      -0.0787      1.00000
    133      -0.0662      1.00000
    134      -0.0629      1.00000
    135      -0.0577      1.00000
    136      -0.0509      1.00000
    137       0.0142      0.99999
    138       0.0230      0.99999
    139       0.0346      0.99999
    140       0.0502      0.99999
    141       0.0631      0.99999
    142       0.0825      0.99999
    143       0.1237      0.99998
    144       0.1254      0.99998
    145       0.1379      0.99998
    146       0.1480      0.99998
    147       0.1564      0.99998
    148       0.1663      0.99997
    149       0.1695      0.99997
    150       0.1894      0.99997
    151       0.2206      0.99995
    152       0.2237      0.99995
    153       0.2422      0.99994
    154       0.2621      0.99993
    155       0.2704      0.99992
    156       0.2712      0.99992
    157       0.2791      0.99991
    158       0.2875      0.99991
    159       0.3114      0.99988
    160       0.3192      0.99987
    161       0.3560      0.99982
    162       0.3688      0.99979
    163       0.4074      0.99969
    164       0.4463      0.99955
    165       0.4539      0.99951
    166       0.4605      0.99948
    167       0.4646      0.99946
    168       0.4723      0.99941
    169       0.4838      0.99934
    170       0.4850      0.99933
    171       0.5164      0.99909
    172       0.5295      0.99896
    173       0.5367      0.99888
    174       0.5398      0.99885
    175       0.5468      0.99877
    176       0.5477      0.99875
    177       0.5579      0.99862
    178       0.5692      0.99846
    179       0.5708      0.99843
    180       0.5725      0.99840
    181       0.5767      0.99834
    182       0.5997      0.99791
    183       0.6084      0.99772
    184       0.6366      0.99698
    185       0.6452      0.99670
    186       0.6519      0.99647
    187       0.6576      0.99627
    188       0.6628      0.99607
    189       0.6666      0.99592
    190       0.6738      0.99562
    191       0.7396      0.99157
    192       0.7685      0.98878
    193       0.8067      0.98365
    194       0.9743      0.91837
    195       1.0711      0.81044
    196       1.0777      0.80006
    197       1.1787      0.59306
    198       1.3515      0.20570
    199       1.3747      0.17029
    200       1.4555      0.08388
    201       1.6192      0.01750
    202       1.6827      0.00935
    203       1.9382      0.00073
    204       2.3762      0.00001
    205       2.6468      0.00000
    206       2.8599      0.00000
    207       3.0269      0.00000
    208       3.2440      0.00000
    209       3.7297      0.00000
    210       4.0013      0.00000
    211       4.0260      0.00000
    212       4.0812      0.00000
    213       4.5622      0.00000
    214       4.8050      0.00000
    215       4.8968      0.00000
    216       4.9938      0.00000
    217       5.0977      0.00000
    218       5.1425      0.00000
    219       5.3270      0.00000
    220       5.5877      0.00000
    221       5.7590      0.00000
    222       5.9104      0.00000
    223       5.9327      0.00000
    224       6.1403      0.00000
    225       6.6087      0.00000
    226       6.6802      0.00000
    227       6.7201      0.00000
    228       6.8391      0.00000
    229       7.2223      0.00000
    230       7.3467      0.00000
    231       7.3874      0.00000
    232       7.4513      0.00000
    233       7.6366      0.00000
    234       7.6924      0.00000
    235       7.7913      0.00000
    236       7.9691      0.00000
    237       8.0088      0.00000
    238       8.0910      0.00000
    239       8.1708      0.00000
    240       8.2094      0.00000
    241       8.2919      0.00000
    242       8.4807      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7243      1.00000
      2      -6.2834      1.00000
      3      -6.0776      1.00000
      4      -5.7984      1.00000
      5      -4.9486      1.00000
      6      -4.8599      1.00000
      7      -4.6182      1.00000
      8      -4.5074      1.00000
      9      -4.4647      1.00000
     10      -4.1814      1.00000
     11      -3.4880      1.00000
     12      -3.4638      1.00000
     13      -3.2901      1.00000
     14      -3.1428      1.00000
     15      -3.0550      1.00000
     16      -2.9993      1.00000
     17      -2.8427      1.00000
     18      -2.8367      1.00000
     19      -2.8362      1.00000
     20      -2.8344      1.00000
     21      -2.7904      1.00000
     22      -2.7445      1.00000
     23      -2.6864      1.00000
     24      -2.6850      1.00000
     25      -2.6831      1.00000
     26      -2.6750      1.00000
     27      -2.6157      1.00000
     28      -2.5211      1.00000
     29      -2.4777      1.00000
     30      -2.4595      1.00000
     31      -2.4101      1.00000
     32      -2.3726      1.00000
     33      -2.3507      1.00000
     34      -2.3477      1.00000
     35      -2.3302      1.00000
     36      -2.3091      1.00000
     37      -2.3072      1.00000
     38      -2.3056      1.00000
     39      -2.2769      1.00000
     40      -2.0802      1.00000
     41      -2.0741      1.00000
     42      -2.0567      1.00000
     43      -2.0294      1.00000
     44      -2.0060      1.00000
     45      -1.9995      1.00000
     46      -1.9943      1.00000
     47      -1.8801      1.00000
     48      -1.8681      1.00000
     49      -1.8455      1.00000
     50      -1.8390      1.00000
     51      -1.8330      1.00000
     52      -1.8079      1.00000
     53      -1.7088      1.00000
     54      -1.6879      1.00000
     55      -1.5929      1.00000
     56      -1.5794      1.00000
     57      -1.5709      1.00000
     58      -1.5668      1.00000
     59      -1.5361      1.00000
     60      -1.5290      1.00000
     61      -1.5207      1.00000
     62      -1.5096      1.00000
     63      -1.4408      1.00000
     64      -1.4117      1.00000
     65      -1.3337      1.00000
     66      -1.3211      1.00000
     67      -1.3053      1.00000
     68      -1.3012      1.00000
     69      -1.2983      1.00000
     70      -1.2685      1.00000
     71      -1.2282      1.00000
     72      -1.2252      1.00000
     73      -1.2230      1.00000
     74      -1.1986      1.00000
     75      -1.1857      1.00000
     76      -1.1748      1.00000
     77      -1.1592      1.00000
     78      -1.1248      1.00000
     79      -1.1169      1.00000
     80      -1.1083      1.00000
     81      -1.1042      1.00000
     82      -1.0855      1.00000
     83      -1.0222      1.00000
     84      -1.0132      1.00000
     85      -0.9792      1.00000
     86      -0.9631      1.00000
     87      -0.9558      1.00000
     88      -0.9464      1.00000
     89      -0.9249      1.00000
     90      -0.9126      1.00000
     91      -0.9065      1.00000
     92      -0.8650      1.00000
     93      -0.8576      1.00000
     94      -0.8492      1.00000
     95      -0.8436      1.00000
     96      -0.7904      1.00000
     97      -0.7881      1.00000
     98      -0.7314      1.00000
     99      -0.7221      1.00000
    100      -0.7118      1.00000
    101      -0.7050      1.00000
    102      -0.7037      1.00000
    103      -0.6970      1.00000
    104      -0.6911      1.00000
    105      -0.6588      1.00000
    106      -0.6558      1.00000
    107      -0.6369      1.00000
    108      -0.6310      1.00000
    109      -0.5717      1.00000
    110      -0.5437      1.00000
    111      -0.5195      1.00000
    112      -0.4983      1.00000
    113      -0.4928      1.00000
    114      -0.4850      1.00000
    115      -0.4834      1.00000
    116      -0.4799      1.00000
    117      -0.4236      1.00000
    118      -0.4194      1.00000
    119      -0.4066      1.00000
    120      -0.3916      1.00000
    121      -0.3866      1.00000
    122      -0.3810      1.00000
    123      -0.3553      1.00000
    124      -0.3477      1.00000
    125      -0.3351      1.00000
    126      -0.3299      1.00000
    127      -0.3238      1.00000
    128      -0.3131      1.00000
    129      -0.2782      1.00000
    130      -0.2644      1.00000
    131      -0.2509      1.00000
    132      -0.2348      1.00000
    133      -0.2205      1.00000
    134      -0.2168      1.00000
    135      -0.2100      1.00000
    136      -0.1056      1.00000
    137      -0.1011      1.00000
    138      -0.0962      1.00000
    139      -0.0181      1.00000
    140      -0.0124      1.00000
    141       0.0191      0.99999
    142       0.0654      0.99999
    143       0.1196      0.99998
    144       0.1284      0.99998
    145       0.1313      0.99998
    146       0.1528      0.99998
    147       0.1573      0.99997
    148       0.1715      0.99997
    149       0.2054      0.99996
    150       0.2072      0.99996
    151       0.2108      0.99996
    152       0.2140      0.99996
    153       0.2382      0.99994
    154       0.2450      0.99994
    155       0.2788      0.99992
    156       0.2918      0.99990
    157       0.2932      0.99990
    158       0.3033      0.99989
    159       0.3049      0.99989
    160       0.3101      0.99988
    161       0.3161      0.99988
    162       0.3346      0.99985
    163       0.3990      0.99972
    164       0.4411      0.99957
    165       0.4620      0.99947
    166       0.4838      0.99934
    167       0.4914      0.99929
    168       0.5088      0.99916
    169       0.5169      0.99908
    170       0.5203      0.99905
    171       0.5266      0.99899
    172       0.5359      0.99889
    173       0.5535      0.99868
    174       0.5560      0.99865
    175       0.5667      0.99849
    176       0.5688      0.99846
    177       0.5900      0.99810
    178       0.6205      0.99742
    179       0.6365      0.99698
    180       0.6462      0.99667
    181       0.6487      0.99659
    182       0.6502      0.99654
    183       0.6561      0.99633
    184       0.6578      0.99626
    185       0.6634      0.99605
    186       0.6658      0.99595
    187       0.7147      0.99342
    188       0.7257      0.99266
    189       0.7346      0.99198
    190       0.7357      0.99189
    191       0.7387      0.99165
    192       0.8489      0.97528
    193       0.8638      0.97140
    194       1.1135      0.73671
    195       1.5894      0.02342
    196       1.7432      0.00513
    197       1.9797      0.00048
    198       2.0876      0.00016
    199       2.2745      0.00003
    200       2.3000      0.00002
    201       2.3035      0.00002
    202       2.3073      0.00002
    203       2.4679      0.00000
    204       2.7278      0.00000
    205       2.8900      0.00000
    206       2.8927      0.00000
    207       2.9373      0.00000
    208       3.1025      0.00000
    209       3.4395      0.00000
    210       3.5021      0.00000
    211       3.6132      0.00000
    212       3.7500      0.00000
    213       3.8991      0.00000
    214       3.9331      0.00000
    215       4.0720      0.00000
    216       4.2293      0.00000
    217       4.2483      0.00000
    218       4.5026      0.00000
    219       5.5546      0.00000
    220       5.6470      0.00000
    221       5.7467      0.00000
    222       5.8293      0.00000
    223       5.8658      0.00000
    224       6.1147      0.00000
    225       6.1803      0.00000
    226       6.1971      0.00000
    227       6.2319      0.00000
    228       6.3603      0.00000
    229       6.7733      0.00000
    230       7.1064      0.00000
    231       7.3171      0.00000
    232       7.4138      0.00000
    233       7.5639      0.00000
    234       7.8001      0.00000
    235       7.8637      0.00000
    236       7.8867      0.00000
    237       7.9121      0.00000
    238       8.0039      0.00000
    239       8.0881      0.00000
    240       8.1431      0.00000
    241       8.2438      0.00000
    242       8.2938      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7243      1.00000
      2      -6.3865      1.00000
      3      -5.9744      1.00000
      4      -5.4496      1.00000
      5      -5.3782      1.00000
      6      -5.0534      1.00000
      7      -4.7036      1.00000
      8      -4.5005      1.00000
      9      -4.2352      1.00000
     10      -3.9769      1.00000
     11      -3.4514      1.00000
     12      -3.4482      1.00000
     13      -3.3296      1.00000
     14      -3.0420      1.00000
     15      -3.0356      1.00000
     16      -2.9168      1.00000
     17      -2.9126      1.00000
     18      -2.9118      1.00000
     19      -2.8888      1.00000
     20      -2.8827      1.00000
     21      -2.8662      1.00000
     22      -2.7290      1.00000
     23      -2.7267      1.00000
     24      -2.6841      1.00000
     25      -2.6776      1.00000
     26      -2.5408      1.00000
     27      -2.5337      1.00000
     28      -2.5051      1.00000
     29      -2.4814      1.00000
     30      -2.4672      1.00000
     31      -2.4541      1.00000
     32      -2.4353      1.00000
     33      -2.4163      1.00000
     34      -2.3949      1.00000
     35      -2.3663      1.00000
     36      -2.3330      1.00000
     37      -2.3300      1.00000
     38      -2.2659      1.00000
     39      -2.2168      1.00000
     40      -2.1427      1.00000
     41      -2.1384      1.00000
     42      -2.1283      1.00000
     43      -2.0134      1.00000
     44      -1.9902      1.00000
     45      -1.9825      1.00000
     46      -1.9720      1.00000
     47      -1.8704      1.00000
     48      -1.8539      1.00000
     49      -1.8391      1.00000
     50      -1.7694      1.00000
     51      -1.7623      1.00000
     52      -1.7569      1.00000
     53      -1.7423      1.00000
     54      -1.6810      1.00000
     55      -1.6170      1.00000
     56      -1.5923      1.00000
     57      -1.5771      1.00000
     58      -1.5692      1.00000
     59      -1.5592      1.00000
     60      -1.5372      1.00000
     61      -1.4657      1.00000
     62      -1.4600      1.00000
     63      -1.4431      1.00000
     64      -1.4209      1.00000
     65      -1.3738      1.00000
     66      -1.3672      1.00000
     67      -1.3608      1.00000
     68      -1.3361      1.00000
     69      -1.3218      1.00000
     70      -1.2813      1.00000
     71      -1.2438      1.00000
     72      -1.2034      1.00000
     73      -1.1380      1.00000
     74      -1.1306      1.00000
     75      -1.1258      1.00000
     76      -1.1246      1.00000
     77      -1.1064      1.00000
     78      -1.0844      1.00000
     79      -1.0805      1.00000
     80      -1.0778      1.00000
     81      -1.0569      1.00000
     82      -1.0464      1.00000
     83      -1.0258      1.00000
     84      -0.9916      1.00000
     85      -0.9730      1.00000
     86      -0.9604      1.00000
     87      -0.9494      1.00000
     88      -0.9427      1.00000
     89      -0.9347      1.00000
     90      -0.9176      1.00000
     91      -0.8819      1.00000
     92      -0.8718      1.00000
     93      -0.8628      1.00000
     94      -0.8354      1.00000
     95      -0.8324      1.00000
     96      -0.8250      1.00000
     97      -0.8038      1.00000
     98      -0.7985      1.00000
     99      -0.7794      1.00000
    100      -0.7717      1.00000
    101      -0.7672      1.00000
    102      -0.7494      1.00000
    103      -0.7367      1.00000
    104      -0.7322      1.00000
    105      -0.7281      1.00000
    106      -0.7221      1.00000
    107      -0.6836      1.00000
    108      -0.6777      1.00000
    109      -0.6721      1.00000
    110      -0.6005      1.00000
    111      -0.5963      1.00000
    112      -0.5863      1.00000
    113      -0.5668      1.00000
    114      -0.5140      1.00000
    115      -0.4859      1.00000
    116      -0.4716      1.00000
    117      -0.4611      1.00000
    118      -0.3956      1.00000
    119      -0.3718      1.00000
    120      -0.3413      1.00000
    121      -0.3202      1.00000
    122      -0.3089      1.00000
    123      -0.3054      1.00000
    124      -0.2983      1.00000
    125      -0.2903      1.00000
    126      -0.2893      1.00000
    127      -0.2811      1.00000
    128      -0.2618      1.00000
    129      -0.2497      1.00000
    130      -0.2385      1.00000
    131      -0.2074      1.00000
    132      -0.1648      1.00000
    133      -0.1553      1.00000
    134      -0.1441      1.00000
    135      -0.1309      1.00000
    136      -0.1286      1.00000
    137      -0.0862      1.00000
    138      -0.0523      1.00000
    139      -0.0124      1.00000
    140       0.0080      0.99999
    141       0.0210      0.99999
    142       0.0609      0.99999
    143       0.0822      0.99999
    144       0.1064      0.99998
    145       0.1133      0.99998
    146       0.1182      0.99998
    147       0.1241      0.99998
    148       0.1442      0.99998
    149       0.1517      0.99998
    150       0.1598      0.99997
    151       0.1833      0.99997
    152       0.1995      0.99996
    153       0.2060      0.99996
    154       0.2219      0.99995
    155       0.2306      0.99995
    156       0.2445      0.99994
    157       0.2476      0.99994
    158       0.2986      0.99990
    159       0.3047      0.99989
    160       0.3105      0.99988
    161       0.3592      0.99981
    162       0.3762      0.99978
    163       0.4109      0.99968
    164       0.4247      0.99964
    165       0.4577      0.99949
    166       0.4837      0.99934
    167       0.4990      0.99923
    168       0.5203      0.99905
    169       0.5247      0.99901
    170       0.5333      0.99892
    171       0.5512      0.99871
    172       0.5677      0.99848
    173       0.5741      0.99838
    174       0.5767      0.99834
    175       0.5787      0.99830
    176       0.5793      0.99829
    177       0.5830      0.99823
    178       0.5855      0.99818
    179       0.5875      0.99815
    180       0.6011      0.99788
    181       0.6289      0.99720
    182       0.6500      0.99654
    183       0.6532      0.99643
    184       0.6614      0.99613
    185       0.6846      0.99512
    186       0.6889      0.99491
    187       0.6912      0.99479
    188       0.7237      0.99280
    189       0.7459      0.99103
    190       0.7588      0.98981
    191       0.8507      0.97483
    192       1.0101      0.88719
    193       1.1888      0.56855
    194       1.1986      0.54427
    195       1.2964      0.31007
    196       1.4373      0.09889
    197       1.5292      0.04194
    198       2.0159      0.00034
    199       2.1284      0.00011
    200       2.1910      0.00006
    201       2.3305      0.00001
    202       2.5634      0.00000
    203       2.6900      0.00000
    204       2.7328      0.00000
    205       2.8600      0.00000
    206       2.9031      0.00000
    207       2.9171      0.00000
    208       3.0335      0.00000
    209       3.3815      0.00000
    210       3.5817      0.00000
    211       3.7665      0.00000
    212       3.9283      0.00000
    213       4.1574      0.00000
    214       4.3081      0.00000
    215       4.3662      0.00000
    216       4.4772      0.00000
    217       4.7108      0.00000
    218       4.8471      0.00000
    219       4.9107      0.00000
    220       4.9462      0.00000
    221       5.2149      0.00000
    222       5.2279      0.00000
    223       5.5337      0.00000
    224       6.0001      0.00000
    225       6.1242      0.00000
    226       6.3600      0.00000
    227       6.4669      0.00000
    228       6.7808      0.00000
    229       6.8510      0.00000
    230       6.8956      0.00000
    231       7.1435      0.00000
    232       7.2561      0.00000
    233       7.3055      0.00000
    234       7.3794      0.00000
    235       7.6252      0.00000
    236       7.7386      0.00000
    237       7.7858      0.00000
    238       8.1420      0.00000
    239       8.3505      0.00000
    240       8.3928      0.00000
    241       8.4726      0.00000
    242       8.6061      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7243      1.00000
      2      -6.2834      1.00000
      3      -6.0776      1.00000
      4      -5.7984      1.00000
      5      -4.9485      1.00000
      6      -4.8600      1.00000
      7      -4.6182      1.00000
      8      -4.5074      1.00000
      9      -4.4647      1.00000
     10      -4.1814      1.00000
     11      -3.4880      1.00000
     12      -3.4638      1.00000
     13      -3.2901      1.00000
     14      -3.1428      1.00000
     15      -3.0550      1.00000
     16      -2.9993      1.00000
     17      -2.8427      1.00000
     18      -2.8367      1.00000
     19      -2.8362      1.00000
     20      -2.8344      1.00000
     21      -2.7904      1.00000
     22      -2.7445      1.00000
     23      -2.6864      1.00000
     24      -2.6850      1.00000
     25      -2.6831      1.00000
     26      -2.6750      1.00000
     27      -2.6157      1.00000
     28      -2.5211      1.00000
     29      -2.4777      1.00000
     30      -2.4595      1.00000
     31      -2.4101      1.00000
     32      -2.3726      1.00000
     33      -2.3507      1.00000
     34      -2.3477      1.00000
     35      -2.3302      1.00000
     36      -2.3091      1.00000
     37      -2.3072      1.00000
     38      -2.3056      1.00000
     39      -2.2768      1.00000
     40      -2.0802      1.00000
     41      -2.0741      1.00000
     42      -2.0567      1.00000
     43      -2.0294      1.00000
     44      -2.0060      1.00000
     45      -1.9995      1.00000
     46      -1.9943      1.00000
     47      -1.8801      1.00000
     48      -1.8681      1.00000
     49      -1.8455      1.00000
     50      -1.8390      1.00000
     51      -1.8330      1.00000
     52      -1.8079      1.00000
     53      -1.7088      1.00000
     54      -1.6879      1.00000
     55      -1.5929      1.00000
     56      -1.5794      1.00000
     57      -1.5709      1.00000
     58      -1.5668      1.00000
     59      -1.5361      1.00000
     60      -1.5290      1.00000
     61      -1.5207      1.00000
     62      -1.5096      1.00000
     63      -1.4408      1.00000
     64      -1.4117      1.00000
     65      -1.3337      1.00000
     66      -1.3211      1.00000
     67      -1.3053      1.00000
     68      -1.3012      1.00000
     69      -1.2983      1.00000
     70      -1.2684      1.00000
     71      -1.2282      1.00000
     72      -1.2252      1.00000
     73      -1.2230      1.00000
     74      -1.1986      1.00000
     75      -1.1857      1.00000
     76      -1.1748      1.00000
     77      -1.1592      1.00000
     78      -1.1248      1.00000
     79      -1.1169      1.00000
     80      -1.1083      1.00000
     81      -1.1042      1.00000
     82      -1.0855      1.00000
     83      -1.0222      1.00000
     84      -1.0132      1.00000
     85      -0.9792      1.00000
     86      -0.9631      1.00000
     87      -0.9558      1.00000
     88      -0.9464      1.00000
     89      -0.9249      1.00000
     90      -0.9126      1.00000
     91      -0.9065      1.00000
     92      -0.8650      1.00000
     93      -0.8576      1.00000
     94      -0.8492      1.00000
     95      -0.8436      1.00000
     96      -0.7904      1.00000
     97      -0.7881      1.00000
     98      -0.7314      1.00000
     99      -0.7221      1.00000
    100      -0.7118      1.00000
    101      -0.7050      1.00000
    102      -0.7037      1.00000
    103      -0.6970      1.00000
    104      -0.6911      1.00000
    105      -0.6588      1.00000
    106      -0.6558      1.00000
    107      -0.6369      1.00000
    108      -0.6310      1.00000
    109      -0.5718      1.00000
    110      -0.5437      1.00000
    111      -0.5195      1.00000
    112      -0.4983      1.00000
    113      -0.4928      1.00000
    114      -0.4850      1.00000
    115      -0.4834      1.00000
    116      -0.4799      1.00000
    117      -0.4236      1.00000
    118      -0.4194      1.00000
    119      -0.4066      1.00000
    120      -0.3916      1.00000
    121      -0.3866      1.00000
    122      -0.3810      1.00000
    123      -0.3553      1.00000
    124      -0.3477      1.00000
    125      -0.3351      1.00000
    126      -0.3299      1.00000
    127      -0.3238      1.00000
    128      -0.3131      1.00000
    129      -0.2782      1.00000
    130      -0.2644      1.00000
    131      -0.2509      1.00000
    132      -0.2348      1.00000
    133      -0.2205      1.00000
    134      -0.2168      1.00000
    135      -0.2100      1.00000
    136      -0.1056      1.00000
    137      -0.1011      1.00000
    138      -0.0962      1.00000
    139      -0.0181      1.00000
    140      -0.0124      1.00000
    141       0.0190      0.99999
    142       0.0654      0.99999
    143       0.1197      0.99998
    144       0.1284      0.99998
    145       0.1313      0.99998
    146       0.1528      0.99998
    147       0.1573      0.99997
    148       0.1715      0.99997
    149       0.2055      0.99996
    150       0.2072      0.99996
    151       0.2108      0.99996
    152       0.2140      0.99996
    153       0.2382      0.99994
    154       0.2450      0.99994
    155       0.2788      0.99992
    156       0.2918      0.99990
    157       0.2932      0.99990
    158       0.3033      0.99989
    159       0.3049      0.99989
    160       0.3101      0.99988
    161       0.3161      0.99988
    162       0.3346      0.99985
    163       0.3990      0.99972
    164       0.4411      0.99957
    165       0.4620      0.99947
    166       0.4838      0.99934
    167       0.4914      0.99929
    168       0.5088      0.99916
    169       0.5169      0.99908
    170       0.5203      0.99905
    171       0.5266      0.99899
    172       0.5359      0.99889
    173       0.5535      0.99868
    174       0.5560      0.99865
    175       0.5667      0.99849
    176       0.5688      0.99846
    177       0.5900      0.99810
    178       0.6205      0.99742
    179       0.6365      0.99698
    180       0.6462      0.99667
    181       0.6487      0.99659
    182       0.6502      0.99654
    183       0.6561      0.99633
    184       0.6578      0.99626
    185       0.6634      0.99605
    186       0.6658      0.99595
    187       0.7147      0.99342
    188       0.7257      0.99266
    189       0.7346      0.99198
    190       0.7357      0.99189
    191       0.7387      0.99165
    192       0.8489      0.97528
    193       0.8638      0.97140
    194       1.1135      0.73668
    195       1.5894      0.02343
    196       1.7432      0.00513
    197       1.9797      0.00048
    198       2.0876      0.00016
    199       2.2745      0.00003
    200       2.3000      0.00002
    201       2.3035      0.00002
    202       2.3073      0.00002
    203       2.4679      0.00000
    204       2.7278      0.00000
    205       2.8900      0.00000
    206       2.8927      0.00000
    207       2.9373      0.00000
    208       3.1025      0.00000
    209       3.4394      0.00000
    210       3.5021      0.00000
    211       3.6133      0.00000
    212       3.7500      0.00000
    213       3.8991      0.00000
    214       3.9332      0.00000
    215       4.0720      0.00000
    216       4.2293      0.00000
    217       4.2482      0.00000
    218       4.5026      0.00000
    219       5.5545      0.00000
    220       5.6470      0.00000
    221       5.7467      0.00000
    222       5.8292      0.00000
    223       5.8660      0.00000
    224       6.1148      0.00000
    225       6.1802      0.00000
    226       6.1972      0.00000
    227       6.2319      0.00000
    228       6.3602      0.00000
    229       6.7731      0.00000
    230       7.1067      0.00000
    231       7.3172      0.00000
    232       7.4136      0.00000
    233       7.5645      0.00000
    234       7.8001      0.00000
    235       7.8637      0.00000
    236       7.8867      0.00000
    237       7.9122      0.00000
    238       8.0039      0.00000
    239       8.0881      0.00000
    240       8.1433      0.00000
    241       8.2436      0.00000
    242       8.2938      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7304      1.00000
      2      -7.0565      1.00000
      3      -6.1091      1.00000
      4      -5.4722      1.00000
      5      -4.6872      1.00000
      6      -4.5318      1.00000
      7      -3.9179      1.00000
      8      -3.8799      1.00000
      9      -3.8788      1.00000
     10      -3.8768      1.00000
     11      -3.8753      1.00000
     12      -3.8753      1.00000
     13      -3.6487      1.00000
     14      -3.1086      1.00000
     15      -3.0951      1.00000
     16      -3.0878      1.00000
     17      -3.0873      1.00000
     18      -3.0850      1.00000
     19      -3.0812      1.00000
     20      -2.8658      1.00000
     21      -2.3403      1.00000
     22      -2.3252      1.00000
     23      -2.3004      1.00000
     24      -2.2982      1.00000
     25      -2.2970      1.00000
     26      -2.1839      1.00000
     27      -1.8764      1.00000
     28      -1.8402      1.00000
     29      -1.8390      1.00000
     30      -1.8343      1.00000
     31      -1.8316      1.00000
     32      -1.8192      1.00000
     33      -1.6843      1.00000
     34      -1.6697      1.00000
     35      -1.6679      1.00000
     36      -1.6488      1.00000
     37      -1.6478      1.00000
     38      -1.6467      1.00000
     39      -1.6447      1.00000
     40      -1.6395      1.00000
     41      -1.6383      1.00000
     42      -1.6200      1.00000
     43      -1.6192      1.00000
     44      -1.6099      1.00000
     45      -1.5933      1.00000
     46      -1.5896      1.00000
     47      -1.5780      1.00000
     48      -1.5774      1.00000
     49      -1.3895      1.00000
     50      -1.3316      1.00000
     51      -1.3065      1.00000
     52      -1.3022      1.00000
     53      -1.2948      1.00000
     54      -1.2859      1.00000
     55      -1.2806      1.00000
     56      -1.2393      1.00000
     57      -1.1755      1.00000
     58      -1.1674      1.00000
     59      -0.9286      1.00000
     60      -0.8955      1.00000
     61      -0.8793      1.00000
     62      -0.8727      1.00000
     63      -0.8707      1.00000
     64      -0.8298      1.00000
     65      -0.7679      1.00000
     66      -0.7211      1.00000
     67      -0.7204      1.00000
     68      -0.6964      1.00000
     69      -0.6903      1.00000
     70      -0.6196      1.00000
     71      -0.6189      1.00000
     72      -0.6081      1.00000
     73      -0.6075      1.00000
     74      -0.5893      1.00000
     75      -0.5540      1.00000
     76      -0.5253      1.00000
     77      -0.4383      1.00000
     78      -0.4163      1.00000
     79      -0.4043      1.00000
     80      -0.3743      1.00000
     81      -0.3493      1.00000
     82      -0.3270      1.00000
     83      -0.3249      1.00000
     84      -0.3155      1.00000
     85      -0.3131      1.00000
     86      -0.3064      1.00000
     87      -0.3028      1.00000
     88      -0.2982      1.00000
     89      -0.2910      1.00000
     90      -0.2866      1.00000
     91      -0.2655      1.00000
     92      -0.2631      1.00000
     93      -0.2380      1.00000
     94      -0.2177      1.00000
     95      -0.2170      1.00000
     96      -0.1870      1.00000
     97      -0.1748      1.00000
     98      -0.1707      1.00000
     99      -0.1672      1.00000
    100      -0.1592      1.00000
    101      -0.1547      1.00000
    102      -0.1511      1.00000
    103      -0.1491      1.00000
    104      -0.1484      1.00000
    105      -0.1453      1.00000
    106      -0.1395      1.00000
    107      -0.1317      1.00000
    108      -0.1289      1.00000
    109      -0.0788      1.00000
    110      -0.0772      1.00000
    111      -0.0481      1.00000
    112       0.0084      0.99999
    113       0.0865      0.99999
    114       0.0912      0.99999
    115       0.0954      0.99999
    116       0.1003      0.99999
    117       0.1197      0.99998
    118       0.2343      0.99995
    119       0.2617      0.99993
    120       0.2736      0.99992
    121       0.2755      0.99992
    122       0.2839      0.99991
    123       0.2901      0.99991
    124       0.2955      0.99990
    125       0.3162      0.99988
    126       0.3246      0.99987
    127       0.3260      0.99986
    128       0.3274      0.99986
    129       0.3811      0.99976
    130       0.4139      0.99967
    131       0.4209      0.99965
    132       0.5838      0.99821
    133       0.5923      0.99806
    134       0.6184      0.99748
    135       0.6207      0.99742
    136       0.6306      0.99715
    137       0.6322      0.99711
    138       0.7036      0.99410
    139       0.7279      0.99250
    140       0.7511      0.99056
    141       0.7560      0.99009
    142       0.7571      0.98998
    143       0.7603      0.98966
    144       0.7647      0.98919
    145       0.7753      0.98800
    146       0.7767      0.98784
    147       0.8972      0.96053
    148       0.8989      0.95989
    149       0.9143      0.95352
    150       0.9156      0.95293
    151       0.9179      0.95187
    152       0.9492      0.93534
    153       0.9561      0.93102
    154       0.9690      0.92232
    155       0.9818      0.91259
    156       0.9838      0.91101
    157       0.9850      0.90998
    158       0.9882      0.90736
    159       1.0033      0.89388
    160       1.0205      0.87638
    161       1.0238      0.87279
    162       1.0350      0.85986
    163       1.0366      0.85788
    164       1.0393      0.85462
    165       1.0510      0.83943
    166       1.0681      0.81496
    167       1.0714      0.80994
    168       1.0844      0.78914
    169       1.0949      0.77115
    170       1.0974      0.76664
    171       1.1122      0.73916
    172       1.1142      0.73525
    173       1.1151      0.73364
    174       1.1290      0.70549
    175       1.1350      0.69297
    176       1.1351      0.69269
    177       1.1394      0.68339
    178       1.1439      0.67369
    179       1.1479      0.66485
    180       1.1846      0.57874
    181       1.1849      0.57816
    182       1.1882      0.57007
    183       1.1885      0.56921
    184       1.1900      0.56547
    185       1.1952      0.55281
    186       1.2250      0.47836
    187       1.2532      0.40908
    188       1.2616      0.38879
    189       1.2661      0.37823
    190       1.2677      0.37452
    191       1.2713      0.36598
    192       1.3236      0.25494
    193       1.3426      0.22067
    194       1.3445      0.21739
    195       1.3965      0.14176
    196       1.4034      0.13351
    197       1.4066      0.12986
    198       1.4176      0.11797
    199       1.4185      0.11697
    200       1.4187      0.11682
    201       1.7436      0.00510
    202       2.1392      0.00010
    203       2.2357      0.00004
    204       2.2614      0.00003
    205       2.2675      0.00003
    206       2.2780      0.00002
    207       2.9044      0.00000
    208       4.1133      0.00000
    209       4.3922      0.00000
    210       4.4517      0.00000
    211       4.4647      0.00000
    212       4.5103      0.00000
    213       4.8067      0.00000
    214       5.2304      0.00000
    215       5.4308      0.00000
    216       5.8405      0.00000
    217       6.2807      0.00000
    218       6.2886      0.00000
    219       6.4211      0.00000
    220       6.4911      0.00000
    221       6.5158      0.00000
    222       6.5193      0.00000
    223       6.5362      0.00000
    224       6.6525      0.00000
    225       6.6879      0.00000
    226       6.7900      0.00000
    227       6.9399      0.00000
    228       7.1083      0.00000
    229       7.1592      0.00000
    230       7.2093      0.00000
    231       7.2429      0.00000
    232       7.3388      0.00000
    233       7.5540      0.00000
    234       7.6156      0.00000
    235       7.9573      0.00000
    236       8.0643      0.00000
    237       8.1098      0.00000
    238       8.2090      0.00000
    239       8.2357      0.00000
    240       8.2810      0.00000
    241       8.3592      0.00000
    242       8.7207      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7297      1.00000
      2      -6.8338      1.00000
      3      -6.0417      1.00000
      4      -5.3605      1.00000
      5      -5.0434      1.00000
      6      -4.6959      1.00000
      7      -4.5396      1.00000
      8      -4.3142      1.00000
      9      -4.2435      1.00000
     10      -3.8915      1.00000
     11      -3.5980      1.00000
     12      -3.3371      1.00000
     13      -3.2535      1.00000
     14      -3.2290      1.00000
     15      -3.1623      1.00000
     16      -2.9871      1.00000
     17      -2.8509      1.00000
     18      -2.7287      1.00000
     19      -2.7135      1.00000
     20      -2.6951      1.00000
     21      -2.5264      1.00000
     22      -2.2916      1.00000
     23      -2.2828      1.00000
     24      -2.2377      1.00000
     25      -2.2134      1.00000
     26      -2.1413      1.00000
     27      -1.9925      1.00000
     28      -1.9918      1.00000
     29      -1.9843      1.00000
     30      -1.9513      1.00000
     31      -1.9436      1.00000
     32      -1.9229      1.00000
     33      -1.8756      1.00000
     34      -1.8390      1.00000
     35      -1.8361      1.00000
     36      -1.7359      1.00000
     37      -1.7347      1.00000
     38      -1.7271      1.00000
     39      -1.7141      1.00000
     40      -1.6666      1.00000
     41      -1.6527      1.00000
     42      -1.5919      1.00000
     43      -1.5877      1.00000
     44      -1.4877      1.00000
     45      -1.4656      1.00000
     46      -1.4519      1.00000
     47      -1.4312      1.00000
     48      -1.4272      1.00000
     49      -1.3764      1.00000
     50      -1.3669      1.00000
     51      -1.3570      1.00000
     52      -1.2823      1.00000
     53      -1.2695      1.00000
     54      -1.1989      1.00000
     55      -1.1812      1.00000
     56      -1.1496      1.00000
     57      -1.1482      1.00000
     58      -1.0301      1.00000
     59      -1.0199      1.00000
     60      -0.9956      1.00000
     61      -0.9406      1.00000
     62      -0.9347      1.00000
     63      -0.9155      1.00000
     64      -0.8655      1.00000
     65      -0.8256      1.00000
     66      -0.7755      1.00000
     67      -0.7387      1.00000
     68      -0.7252      1.00000
     69      -0.7009      1.00000
     70      -0.7002      1.00000
     71      -0.6764      1.00000
     72      -0.6374      1.00000
     73      -0.5925      1.00000
     74      -0.5708      1.00000
     75      -0.5693      1.00000
     76      -0.5079      1.00000
     77      -0.4996      1.00000
     78      -0.4890      1.00000
     79      -0.4443      1.00000
     80      -0.4363      1.00000
     81      -0.4029      1.00000
     82      -0.3844      1.00000
     83      -0.3695      1.00000
     84      -0.3655      1.00000
     85      -0.3448      1.00000
     86      -0.3229      1.00000
     87      -0.3187      1.00000
     88      -0.3067      1.00000
     89      -0.3019      1.00000
     90      -0.2881      1.00000
     91      -0.2829      1.00000
     92      -0.2768      1.00000
     93      -0.2571      1.00000
     94      -0.2550      1.00000
     95      -0.2474      1.00000
     96      -0.2413      1.00000
     97      -0.2353      1.00000
     98      -0.2279      1.00000
     99      -0.2229      1.00000
    100      -0.2212      1.00000
    101      -0.1992      1.00000
    102      -0.1701      1.00000
    103      -0.1620      1.00000
    104      -0.1570      1.00000
    105      -0.1156      1.00000
    106      -0.0970      1.00000
    107      -0.0934      1.00000
    108      -0.0823      1.00000
    109      -0.0777      1.00000
    110      -0.0707      1.00000
    111      -0.0641      1.00000
    112      -0.0561      1.00000
    113      -0.0218      1.00000
    114       0.0091      0.99999
    115       0.0104      0.99999
    116       0.0257      0.99999
    117       0.0731      0.99999
    118       0.1503      0.99998
    119       0.1965      0.99996
    120       0.2414      0.99994
    121       0.2450      0.99994
    122       0.2602      0.99993
    123       0.2884      0.99991
    124       0.3084      0.99989
    125       0.3248      0.99987
    126       0.3413      0.99984
    127       0.3541      0.99982
    128       0.4048      0.99970
    129       0.4170      0.99966
    130       0.4540      0.99951
    131       0.4655      0.99945
    132       0.4893      0.99930
    133       0.5026      0.99921
    134       0.5353      0.99890
    135       0.5559      0.99865
    136       0.5603      0.99859
    137       0.6006      0.99789
    138       0.6289      0.99720
    139       0.6317      0.99712
    140       0.6619      0.99611
    141       0.6630      0.99607
    142       0.7083      0.99382
    143       0.7256      0.99267
    144       0.7292      0.99240
    145       0.7451      0.99110
    146       0.7566      0.99003
    147       0.7755      0.98798
    148       0.7899      0.98615
    149       0.8070      0.98360
    150       0.8166      0.98198
    151       0.8516      0.97462
    152       0.8674      0.97041
    153       0.8746      0.96826
    154       0.9004      0.95928
    155       0.9268      0.94765
    156       0.9402      0.94058
    157       0.9404      0.94046
    158       0.9574      0.93017
    159       0.9662      0.92425
    160       1.0156      0.88162
    161       1.0188      0.87821
    162       1.0305      0.86520
    163       1.0423      0.85074
    164       1.0682      0.81484
    165       1.1016      0.75918
    166       1.1016      0.75905
    167       1.1183      0.72722
    168       1.1247      0.71431
    169       1.1378      0.68693
    170       1.1496      0.66092
    171       1.1866      0.57385
    172       1.1921      0.56051
    173       1.1999      0.54108
    174       1.2132      0.50802
    175       1.2162      0.50043
    176       1.2378      0.44659
    177       1.2715      0.36549
    178       1.2720      0.36443
    179       1.2767      0.35372
    180       1.2938      0.31552
    181       1.3034      0.29524
    182       1.3140      0.27359
    183       1.3385      0.22772
    184       1.3526      0.20387
    185       1.3527      0.20379
    186       1.3788      0.16470
    187       1.3854      0.15580
    188       1.3995      0.13813
    189       1.4124      0.12343
    190       1.4156      0.12001
    191       1.4284      0.10716
    192       1.4499      0.08823
    193       1.4508      0.08750
    194       1.5075      0.05159
    195       1.6288      0.01592
    196       1.6535      0.01248
    197       1.6614      0.01154
    198       1.8133      0.00255
    199       1.8817      0.00129
    200       1.9050      0.00102
    201       2.0403      0.00026
    202       2.0981      0.00015
    203       2.2692      0.00003
    204       2.5553      0.00000
    205       2.9969      0.00000
    206       3.0094      0.00000
    207       3.1500      0.00000
    208       3.5172      0.00000
    209       4.0673      0.00000
    210       4.1224      0.00000
    211       4.3505      0.00000
    212       4.3613      0.00000
    213       4.8065      0.00000
    214       5.0442      0.00000
    215       5.0694      0.00000
    216       5.1552      0.00000
    217       5.2048      0.00000
    218       5.2343      0.00000
    219       5.4163      0.00000
    220       5.6365      0.00000
    221       5.8577      0.00000
    222       6.0647      0.00000
    223       6.1488      0.00000
    224       6.2924      0.00000
    225       6.7028      0.00000
    226       6.8812      0.00000
    227       6.9075      0.00000
    228       7.2034      0.00000
    229       7.2049      0.00000
    230       7.2909      0.00000
    231       7.4304      0.00000
    232       7.5648      0.00000
    233       7.6950      0.00000
    234       7.8185      0.00000
    235       7.9791      0.00000
    236       8.0825      0.00000
    237       8.1414      0.00000
    238       8.1705      0.00000
    239       8.2279      0.00000
    240       8.4015      0.00000
    241       8.4551      0.00000
    242       8.6050      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7289      1.00000
      2      -6.3180      1.00000
      3      -6.1132      1.00000
      4      -5.8068      1.00000
      5      -4.9618      1.00000
      6      -4.7402      1.00000
      7      -4.7087      1.00000
      8      -4.5436      1.00000
      9      -4.4600      1.00000
     10      -4.1842      1.00000
     11      -3.4226      1.00000
     12      -3.3733      1.00000
     13      -3.1965      1.00000
     14      -2.9595      1.00000
     15      -2.7231      1.00000
     16      -2.6424      1.00000
     17      -2.5349      1.00000
     18      -2.5323      1.00000
     19      -2.5271      1.00000
     20      -2.5222      1.00000
     21      -2.4244      1.00000
     22      -2.3976      1.00000
     23      -2.3405      1.00000
     24      -2.3393      1.00000
     25      -2.3304      1.00000
     26      -2.3241      1.00000
     27      -2.2299      1.00000
     28      -2.1819      1.00000
     29      -2.1519      1.00000
     30      -2.1071      1.00000
     31      -1.9988      1.00000
     32      -1.9956      1.00000
     33      -1.9738      1.00000
     34      -1.9685      1.00000
     35      -1.9329      1.00000
     36      -1.7824      1.00000
     37      -1.7451      1.00000
     38      -1.7410      1.00000
     39      -1.7400      1.00000
     40      -1.5999      1.00000
     41      -1.5966      1.00000
     42      -1.5653      1.00000
     43      -1.5503      1.00000
     44      -1.5450      1.00000
     45      -1.5375      1.00000
     46      -1.4935      1.00000
     47      -1.4149      1.00000
     48      -1.3255      1.00000
     49      -1.2915      1.00000
     50      -1.2889      1.00000
     51      -1.2810      1.00000
     52      -1.2760      1.00000
     53      -1.1515      1.00000
     54      -1.1109      1.00000
     55      -1.1040      1.00000
     56      -1.0848      1.00000
     57      -1.0782      1.00000
     58      -1.0755      1.00000
     59      -1.0629      1.00000
     60      -1.0485      1.00000
     61      -1.0182      1.00000
     62      -0.9940      1.00000
     63      -0.8973      1.00000
     64      -0.8614      1.00000
     65      -0.7890      1.00000
     66      -0.7793      1.00000
     67      -0.7686      1.00000
     68      -0.7561      1.00000
     69      -0.7486      1.00000
     70      -0.7309      1.00000
     71      -0.7250      1.00000
     72      -0.6668      1.00000
     73      -0.6625      1.00000
     74      -0.6540      1.00000
     75      -0.6525      1.00000
     76      -0.6368      1.00000
     77      -0.6253      1.00000
     78      -0.5578      1.00000
     79      -0.5550      1.00000
     80      -0.5483      1.00000
     81      -0.5481      1.00000
     82      -0.5213      1.00000
     83      -0.4551      1.00000
     84      -0.4251      1.00000
     85      -0.4207      1.00000
     86      -0.4103      1.00000
     87      -0.3905      1.00000
     88      -0.3774      1.00000
     89      -0.3440      1.00000
     90      -0.3331      1.00000
     91      -0.3152      1.00000
     92      -0.2972      1.00000
     93      -0.2916      1.00000
     94      -0.2885      1.00000
     95      -0.2789      1.00000
     96      -0.1805      1.00000
     97      -0.1748      1.00000
     98      -0.1649      1.00000
     99      -0.1425      1.00000
    100      -0.1421      1.00000
    101      -0.1166      1.00000
    102      -0.0828      1.00000
    103      -0.0813      1.00000
    104      -0.0760      1.00000
    105      -0.0758      1.00000
    106      -0.0515      1.00000
    107      -0.0441      1.00000
    108      -0.0176      1.00000
    109      -0.0118      1.00000
    110       0.0126      0.99999
    111       0.0177      0.99999
    112       0.0234      0.99999
    113       0.0325      0.99999
    114       0.0426      0.99999
    115       0.1069      0.99998
    116       0.1265      0.99998
    117       0.1358      0.99998
    118       0.1401      0.99998
    119       0.1473      0.99998
    120       0.1569      0.99997
    121       0.1592      0.99997
    122       0.1929      0.99996
    123       0.2243      0.99995
    124       0.2464      0.99994
    125       0.2576      0.99993
    126       0.2708      0.99992
    127       0.2728      0.99992
    128       0.2990      0.99990
    129       0.3200      0.99987
    130       0.3292      0.99986
    131       0.3476      0.99983
    132       0.3591      0.99981
    133       0.3629      0.99980
    134       0.3696      0.99979
    135       0.3868      0.99975
    136       0.4698      0.99943
    137       0.5171      0.99908
    138       0.5318      0.99894
    139       0.5894      0.99811
    140       0.6009      0.99788
    141       0.6190      0.99746
    142       0.6846      0.99512
    143       0.7025      0.99417
    144       0.7097      0.99374
    145       0.7508      0.99058
    146       0.7712      0.98848
    147       0.7770      0.98780
    148       0.7884      0.98635
    149       0.8224      0.98091
    150       0.8332      0.97880
    151       0.8771      0.96749
    152       0.8789      0.96691
    153       0.8917      0.96257
    154       0.8927      0.96221
    155       0.9228      0.94960
    156       0.9467      0.93685
    157       0.9499      0.93492
    158       0.9592      0.92899
    159       0.9733      0.91913
    160       0.9759      0.91717
    161       0.9902      0.90565
    162       1.0093      0.88804
    163       1.0386      0.85547
    164       1.1009      0.76038
    165       1.1087      0.74584
    166       1.1261      0.71161
    167       1.1362      0.69037
    168       1.1560      0.64651
    169       1.1787      0.59302
    170       1.2081      0.52065
    171       1.2083      0.52014
    172       1.2155      0.50222
    173       1.2189      0.49366
    174       1.2300      0.46597
    175       1.2322      0.46046
    176       1.2397      0.44190
    177       1.2602      0.39214
    178       1.2834      0.33848
    179       1.3022      0.29770
    180       1.3516      0.20549
    181       1.3551      0.19990
    182       1.3621      0.18885
    183       1.3700      0.17709
    184       1.3794      0.16377
    185       1.3814      0.16105
    186       1.3829      0.15906
    187       1.4644      0.07728
    188       1.4830      0.06501
    189       1.4975      0.05670
    190       1.5013      0.05471
    191       1.5023      0.05420
    192       1.5596      0.03131
    193       1.6042      0.02026
    194       1.6283      0.01600
    195       2.0947      0.00015
    196       2.1367      0.00010
    197       2.1995      0.00005
    198       2.4005      0.00001
    199       2.6846      0.00000
    200       2.7293      0.00000
    201       2.7630      0.00000
    202       2.7726      0.00000
    203       2.7990      0.00000
    204       3.0388      0.00000
    205       3.2239      0.00000
    206       3.2479      0.00000
    207       3.2691      0.00000
    208       3.3393      0.00000
    209       3.6429      0.00000
    210       3.7243      0.00000
    211       3.7918      0.00000
    212       3.9548      0.00000
    213       4.0105      0.00000
    214       4.0985      0.00000
    215       4.3148      0.00000
    216       4.4148      0.00000
    217       4.4547      0.00000
    218       4.6989      0.00000
    219       5.5098      0.00000
    220       5.7420      0.00000
    221       5.8747      0.00000
    222       5.8968      0.00000
    223       6.1799      0.00000
    224       6.2264      0.00000
    225       6.2508      0.00000
    226       6.2692      0.00000
    227       6.3095      0.00000
    228       6.5023      0.00000
    229       7.0859      0.00000
    230       7.1351      0.00000
    231       7.4397      0.00000
    232       7.6032      0.00000
    233       7.7530      0.00000
    234       7.8682      0.00000
    235       7.9457      0.00000
    236       8.0352      0.00000
    237       8.0976      0.00000
    238       8.1244      0.00000
    239       8.2384      0.00000
    240       8.2793      0.00000
    241       8.3918      0.00000
    242       8.5853      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7298      1.00000
      2      -6.8328      1.00000
      3      -6.0344      1.00000
      4      -5.3645      1.00000
      5      -5.0695      1.00000
      6      -4.6888      1.00000
      7      -4.5085      1.00000
      8      -4.3157      1.00000
      9      -4.2774      1.00000
     10      -3.8776      1.00000
     11      -3.5599      1.00000
     12      -3.3396      1.00000
     13      -3.2650      1.00000
     14      -3.2313      1.00000
     15      -3.1968      1.00000
     16      -2.9794      1.00000
     17      -2.8504      1.00000
     18      -2.7345      1.00000
     19      -2.7145      1.00000
     20      -2.6944      1.00000
     21      -2.4994      1.00000
     22      -2.2924      1.00000
     23      -2.2793      1.00000
     24      -2.2371      1.00000
     25      -2.2165      1.00000
     26      -2.1533      1.00000
     27      -1.9929      1.00000
     28      -1.9923      1.00000
     29      -1.9860      1.00000
     30      -1.9521      1.00000
     31      -1.9436      1.00000
     32      -1.9210      1.00000
     33      -1.8648      1.00000
     34      -1.8381      1.00000
     35      -1.8328      1.00000
     36      -1.7502      1.00000
     37      -1.7305      1.00000
     38      -1.7192      1.00000
     39      -1.7105      1.00000
     40      -1.6715      1.00000
     41      -1.6575      1.00000
     42      -1.5914      1.00000
     43      -1.5830      1.00000
     44      -1.5158      1.00000
     45      -1.4610      1.00000
     46      -1.4481      1.00000
     47      -1.4366      1.00000
     48      -1.4265      1.00000
     49      -1.3757      1.00000
     50      -1.3646      1.00000
     51      -1.3482      1.00000
     52      -1.2860      1.00000
     53      -1.2785      1.00000
     54      -1.1922      1.00000
     55      -1.1659      1.00000
     56      -1.1536      1.00000
     57      -1.1339      1.00000
     58      -1.0415      1.00000
     59      -1.0087      1.00000
     60      -0.9922      1.00000
     61      -0.9532      1.00000
     62      -0.9345      1.00000
     63      -0.9131      1.00000
     64      -0.8741      1.00000
     65      -0.8338      1.00000
     66      -0.7730      1.00000
     67      -0.7477      1.00000
     68      -0.7198      1.00000
     69      -0.6992      1.00000
     70      -0.6968      1.00000
     71      -0.6711      1.00000
     72      -0.6441      1.00000
     73      -0.5897      1.00000
     74      -0.5718      1.00000
     75      -0.5664      1.00000
     76      -0.5143      1.00000
     77      -0.5028      1.00000
     78      -0.4877      1.00000
     79      -0.4436      1.00000
     80      -0.4230      1.00000
     81      -0.3959      1.00000
     82      -0.3794      1.00000
     83      -0.3782      1.00000
     84      -0.3574      1.00000
     85      -0.3555      1.00000
     86      -0.3425      1.00000
     87      -0.3164      1.00000
     88      -0.3114      1.00000
     89      -0.3050      1.00000
     90      -0.2881      1.00000
     91      -0.2821      1.00000
     92      -0.2764      1.00000
     93      -0.2660      1.00000
     94      -0.2577      1.00000
     95      -0.2521      1.00000
     96      -0.2469      1.00000
     97      -0.2295      1.00000
     98      -0.2268      1.00000
     99      -0.2197      1.00000
    100      -0.2108      1.00000
    101      -0.1904      1.00000
    102      -0.1712      1.00000
    103      -0.1650      1.00000
    104      -0.1537      1.00000
    105      -0.1096      1.00000
    106      -0.1006      1.00000
    107      -0.0920      1.00000
    108      -0.0812      1.00000
    109      -0.0773      1.00000
    110      -0.0761      1.00000
    111      -0.0687      1.00000
    112      -0.0552      1.00000
    113      -0.0242      1.00000
    114       0.0070      0.99999
    115       0.0182      0.99999
    116       0.0237      0.99999
    117       0.0972      0.99999
    118       0.1622      0.99997
    119       0.1844      0.99997
    120       0.2307      0.99995
    121       0.2575      0.99993
    122       0.2654      0.99993
    123       0.2845      0.99991
    124       0.3132      0.99988
    125       0.3252      0.99987
    126       0.3437      0.99984
    127       0.3517      0.99982
    128       0.4136      0.99967
    129       0.4228      0.99964
    130       0.4500      0.99953
    131       0.4628      0.99947
    132       0.4831      0.99935
    133       0.5026      0.99921
    134       0.5353      0.99890
    135       0.5603      0.99859
    136       0.5734      0.99839
    137       0.5987      0.99793
    138       0.6239      0.99733
    139       0.6336      0.99706
    140       0.6549      0.99637
    141       0.6640      0.99603
    142       0.6965      0.99451
    143       0.7265      0.99260
    144       0.7285      0.99245
    145       0.7419      0.99138
    146       0.7505      0.99061
    147       0.7703      0.98858
    148       0.7831      0.98704
    149       0.8071      0.98358
    150       0.8110      0.98293
    151       0.8474      0.97564
    152       0.8641      0.97132
    153       0.8835      0.96541
    154       0.8972      0.96051
    155       0.9138      0.95374
    156       0.9424      0.93933
    157       0.9480      0.93605
    158       0.9507      0.93446
    159       0.9708      0.92096
    160       1.0111      0.88620
    161       1.0253      0.87109
    162       1.0358      0.85889
    163       1.0392      0.85462
    164       1.0738      0.80625
    165       1.0921      0.77600
    166       1.1024      0.75763
    167       1.1131      0.73744
    168       1.1202      0.72345
    169       1.1437      0.67406
    170       1.1559      0.64671
    171       1.1861      0.57525
    172       1.1897      0.56627
    173       1.1961      0.55064
    174       1.2116      0.51204
    175       1.2211      0.48813
    176       1.2358      0.45149
    177       1.2713      0.36610
    178       1.2731      0.36194
    179       1.2752      0.35696
    180       1.2970      0.30880
    181       1.3005      0.30136
    182       1.3203      0.26125
    183       1.3339      0.23600
    184       1.3479      0.21167
    185       1.3630      0.18760
    186       1.3743      0.17092
    187       1.3830      0.15892
    188       1.3873      0.15333
    189       1.4096      0.12654
    190       1.4182      0.11726
    191       1.4300      0.10560
    192       1.4462      0.09131
    193       1.4507      0.08761
    194       1.5081      0.05132
    195       1.6442      0.01368
    196       1.6595      0.01177
    197       1.6628      0.01138
    198       1.8248      0.00227
    199       1.8681      0.00148
    200       1.9032      0.00104
    201       2.0360      0.00028
    202       2.0838      0.00017
    203       2.2764      0.00002
    204       2.5796      0.00000
    205       2.9026      0.00000
    206       3.0915      0.00000
    207       3.2071      0.00000
    208       3.4893      0.00000
    209       3.9731      0.00000
    210       4.2774      0.00000
    211       4.3237      0.00000
    212       4.3644      0.00000
    213       4.7756      0.00000
    214       5.0336      0.00000
    215       5.0857      0.00000
    216       5.1401      0.00000
    217       5.1977      0.00000
    218       5.2454      0.00000
    219       5.4638      0.00000
    220       5.6352      0.00000
    221       5.9209      0.00000
    222       6.0491      0.00000
    223       6.0851      0.00000
    224       6.2820      0.00000
    225       6.7084      0.00000
    226       6.8096      0.00000
    227       6.9060      0.00000
    228       6.9803      0.00000
    229       7.2693      0.00000
    230       7.4009      0.00000
    231       7.4774      0.00000
    232       7.5568      0.00000
    233       7.7493      0.00000
    234       7.8133      0.00000
    235       7.9375      0.00000
    236       8.0903      0.00000
    237       8.1418      0.00000
    238       8.1641      0.00000
    239       8.2379      0.00000
    240       8.3631      0.00000
    241       8.4256      0.00000
    242       8.6639      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7290      1.00000
      2      -6.4218      1.00000
      3      -5.9832      1.00000
      4      -5.4731      1.00000
      5      -5.4136      1.00000
      6      -5.0330      1.00000
      7      -4.7063      1.00000
      8      -4.5262      1.00000
      9      -4.2356      1.00000
     10      -3.9472      1.00000
     11      -3.3647      1.00000
     12      -3.3589      1.00000
     13      -3.2318      1.00000
     14      -2.7444      1.00000
     15      -2.6961      1.00000
     16      -2.6721      1.00000
     17      -2.6646      1.00000
     18      -2.6621      1.00000
     19      -2.6053      1.00000
     20      -2.5635      1.00000
     21      -2.5576      1.00000
     22      -2.4766      1.00000
     23      -2.4416      1.00000
     24      -2.3048      1.00000
     25      -2.2875      1.00000
     26      -2.1649      1.00000
     27      -2.1308      1.00000
     28      -2.1078      1.00000
     29      -2.0573      1.00000
     30      -2.0523      1.00000
     31      -2.0417      1.00000
     32      -2.0154      1.00000
     33      -1.9666      1.00000
     34      -1.9616      1.00000
     35      -1.9426      1.00000
     36      -1.8873      1.00000
     37      -1.8643      1.00000
     38      -1.8256      1.00000
     39      -1.8072      1.00000
     40      -1.6826      1.00000
     41      -1.5909      1.00000
     42      -1.5731      1.00000
     43      -1.5213      1.00000
     44      -1.4886      1.00000
     45      -1.4801      1.00000
     46      -1.4671      1.00000
     47      -1.3856      1.00000
     48      -1.3457      1.00000
     49      -1.3287      1.00000
     50      -1.2649      1.00000
     51      -1.2179      1.00000
     52      -1.2011      1.00000
     53      -1.1800      1.00000
     54      -1.1443      1.00000
     55      -1.1166      1.00000
     56      -1.0786      1.00000
     57      -1.0737      1.00000
     58      -1.0576      1.00000
     59      -0.9952      1.00000
     60      -0.9507      1.00000
     61      -0.9431      1.00000
     62      -0.9299      1.00000
     63      -0.9101      1.00000
     64      -0.9081      1.00000
     65      -0.8845      1.00000
     66      -0.8370      1.00000
     67      -0.7884      1.00000
     68      -0.7717      1.00000
     69      -0.7607      1.00000
     70      -0.7362      1.00000
     71      -0.6845      1.00000
     72      -0.6662      1.00000
     73      -0.5968      1.00000
     74      -0.5879      1.00000
     75      -0.5755      1.00000
     76      -0.5706      1.00000
     77      -0.5558      1.00000
     78      -0.5470      1.00000
     79      -0.5311      1.00000
     80      -0.5176      1.00000
     81      -0.5056      1.00000
     82      -0.4969      1.00000
     83      -0.4843      1.00000
     84      -0.4626      1.00000
     85      -0.4531      1.00000
     86      -0.4212      1.00000
     87      -0.3969      1.00000
     88      -0.3857      1.00000
     89      -0.3753      1.00000
     90      -0.3695      1.00000
     91      -0.3572      1.00000
     92      -0.3560      1.00000
     93      -0.3201      1.00000
     94      -0.2951      1.00000
     95      -0.2853      1.00000
     96      -0.2520      1.00000
     97      -0.2292      1.00000
     98      -0.2243      1.00000
     99      -0.2111      1.00000
    100      -0.1875      1.00000
    101      -0.1786      1.00000
    102      -0.1587      1.00000
    103      -0.1466      1.00000
    104      -0.1439      1.00000
    105      -0.1173      1.00000
    106      -0.1157      1.00000
    107      -0.0856      1.00000
    108      -0.0621      1.00000
    109      -0.0402      1.00000
    110      -0.0342      1.00000
    111      -0.0296      1.00000
    112      -0.0205      1.00000
    113      -0.0088      1.00000
    114       0.0899      0.99999
    115       0.1123      0.99998
    116       0.1317      0.99998
    117       0.1846      0.99997
    118       0.1957      0.99996
    119       0.2093      0.99996
    120       0.2200      0.99995
    121       0.2410      0.99994
    122       0.2679      0.99992
    123       0.2727      0.99992
    124       0.2975      0.99990
    125       0.3082      0.99989
    126       0.3194      0.99987
    127       0.3280      0.99986
    128       0.3306      0.99986
    129       0.3366      0.99985
    130       0.3571      0.99981
    131       0.3720      0.99978
    132       0.4129      0.99968
    133       0.4330      0.99960
    134       0.4617      0.99947
    135       0.4973      0.99925
    136       0.5171      0.99908
    137       0.5836      0.99822
    138       0.5931      0.99804
    139       0.6066      0.99776
    140       0.6275      0.99724
    141       0.6336      0.99707
    142       0.6466      0.99666
    143       0.6785      0.99541
    144       0.6872      0.99499
    145       0.7013      0.99424
    146       0.7119      0.99360
    147       0.7351      0.99194
    148       0.7588      0.98981
    149       0.7834      0.98701
    150       0.7899      0.98613
    151       0.8022      0.98436
    152       0.8192      0.98151
    153       0.8294      0.97957
    154       0.8446      0.97629
    155       0.8565      0.97337
    156       0.8697      0.96972
    157       0.8806      0.96637
    158       0.8962      0.96090
    159       0.9100      0.95537
    160       0.9311      0.94544
    161       0.9772      0.91617
    162       0.9967      0.89996
    163       1.0466      0.84522
    164       1.0608      0.82579
    165       1.1526      0.65416
    166       1.1623      0.63203
    167       1.1694      0.61538
    168       1.1788      0.59287
    169       1.1859      0.57569
    170       1.2294      0.46759
    171       1.2470      0.42395
    172       1.2595      0.39373
    173       1.2723      0.36368
    174       1.2859      0.33287
    175       1.2899      0.32400
    176       1.2947      0.31353
    177       1.2984      0.30581
    178       1.3060      0.28986
    179       1.3100      0.28172
    180       1.3207      0.26050
    181       1.3263      0.24981
    182       1.3696      0.17771
    183       1.3970      0.14106
    184       1.4063      0.13021
    185       1.4103      0.12574
    186       1.4129      0.12286
    187       1.4394      0.09705
    188       1.4545      0.08459
    189       1.4971      0.05692
    190       1.5053      0.05267
    191       1.5153      0.04789
    192       1.5811      0.02540
    193       1.7851      0.00338
    194       1.8053      0.00276
    195       1.8219      0.00234
    196       1.9619      0.00058
    197       2.0118      0.00035
    198       2.3480      0.00001
    199       2.4654      0.00000
    200       2.5270      0.00000
    201       2.8122      0.00000
    202       2.9115      0.00000
    203       3.0282      0.00000
    204       3.0489      0.00000
    205       3.1255      0.00000
    206       3.1995      0.00000
    207       3.2178      0.00000
    208       3.2892      0.00000
    209       3.5542      0.00000
    210       3.8145      0.00000
    211       3.9342      0.00000
    212       4.0376      0.00000
    213       4.3959      0.00000
    214       4.5071      0.00000
    215       4.5528      0.00000
    216       4.7012      0.00000
    217       4.9314      0.00000
    218       5.0408      0.00000
    219       5.0862      0.00000
    220       5.1432      0.00000
    221       5.3252      0.00000
    222       5.4117      0.00000
    223       5.5729      0.00000
    224       6.0489      0.00000
    225       6.2599      0.00000
    226       6.4535      0.00000
    227       6.5706      0.00000
    228       6.8413      0.00000
    229       6.8906      0.00000
    230       6.9271      0.00000
    231       7.2975      0.00000
    232       7.4408      0.00000
    233       7.5987      0.00000
    234       7.6425      0.00000
    235       7.8099      0.00000
    236       7.8480      0.00000
    237       8.0391      0.00000
    238       8.2310      0.00000
    239       8.3519      0.00000
    240       8.4705      0.00000
    241       8.6234      0.00000
    242       8.8145      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7290      1.00000
      2      -6.4218      1.00000
      3      -5.9832      1.00000
      4      -5.4731      1.00000
      5      -5.4136      1.00000
      6      -5.0331      1.00000
      7      -4.7063      1.00000
      8      -4.5261      1.00000
      9      -4.2356      1.00000
     10      -3.9472      1.00000
     11      -3.3647      1.00000
     12      -3.3589      1.00000
     13      -3.2318      1.00000
     14      -2.7444      1.00000
     15      -2.6961      1.00000
     16      -2.6721      1.00000
     17      -2.6646      1.00000
     18      -2.6621      1.00000
     19      -2.6053      1.00000
     20      -2.5635      1.00000
     21      -2.5576      1.00000
     22      -2.4766      1.00000
     23      -2.4416      1.00000
     24      -2.3048      1.00000
     25      -2.2875      1.00000
     26      -2.1649      1.00000
     27      -2.1308      1.00000
     28      -2.1078      1.00000
     29      -2.0573      1.00000
     30      -2.0523      1.00000
     31      -2.0417      1.00000
     32      -2.0154      1.00000
     33      -1.9666      1.00000
     34      -1.9616      1.00000
     35      -1.9426      1.00000
     36      -1.8873      1.00000
     37      -1.8643      1.00000
     38      -1.8256      1.00000
     39      -1.8072      1.00000
     40      -1.6826      1.00000
     41      -1.5909      1.00000
     42      -1.5731      1.00000
     43      -1.5214      1.00000
     44      -1.4886      1.00000
     45      -1.4801      1.00000
     46      -1.4671      1.00000
     47      -1.3855      1.00000
     48      -1.3457      1.00000
     49      -1.3287      1.00000
     50      -1.2649      1.00000
     51      -1.2179      1.00000
     52      -1.2011      1.00000
     53      -1.1800      1.00000
     54      -1.1443      1.00000
     55      -1.1166      1.00000
     56      -1.0786      1.00000
     57      -1.0737      1.00000
     58      -1.0576      1.00000
     59      -0.9952      1.00000
     60      -0.9507      1.00000
     61      -0.9431      1.00000
     62      -0.9299      1.00000
     63      -0.9101      1.00000
     64      -0.9081      1.00000
     65      -0.8845      1.00000
     66      -0.8370      1.00000
     67      -0.7883      1.00000
     68      -0.7717      1.00000
     69      -0.7607      1.00000
     70      -0.7362      1.00000
     71      -0.6845      1.00000
     72      -0.6662      1.00000
     73      -0.5968      1.00000
     74      -0.5879      1.00000
     75      -0.5755      1.00000
     76      -0.5706      1.00000
     77      -0.5558      1.00000
     78      -0.5470      1.00000
     79      -0.5311      1.00000
     80      -0.5176      1.00000
     81      -0.5056      1.00000
     82      -0.4969      1.00000
     83      -0.4843      1.00000
     84      -0.4626      1.00000
     85      -0.4531      1.00000
     86      -0.4212      1.00000
     87      -0.3969      1.00000
     88      -0.3857      1.00000
     89      -0.3753      1.00000
     90      -0.3695      1.00000
     91      -0.3572      1.00000
     92      -0.3560      1.00000
     93      -0.3201      1.00000
     94      -0.2951      1.00000
     95      -0.2853      1.00000
     96      -0.2520      1.00000
     97      -0.2292      1.00000
     98      -0.2243      1.00000
     99      -0.2111      1.00000
    100      -0.1875      1.00000
    101      -0.1786      1.00000
    102      -0.1587      1.00000
    103      -0.1466      1.00000
    104      -0.1439      1.00000
    105      -0.1173      1.00000
    106      -0.1157      1.00000
    107      -0.0856      1.00000
    108      -0.0621      1.00000
    109      -0.0402      1.00000
    110      -0.0342      1.00000
    111      -0.0296      1.00000
    112      -0.0205      1.00000
    113      -0.0088      1.00000
    114       0.0899      0.99999
    115       0.1123      0.99998
    116       0.1317      0.99998
    117       0.1847      0.99997
    118       0.1958      0.99996
    119       0.2093      0.99996
    120       0.2200      0.99995
    121       0.2410      0.99994
    122       0.2679      0.99992
    123       0.2727      0.99992
    124       0.2975      0.99990
    125       0.3082      0.99989
    126       0.3194      0.99987
    127       0.3280      0.99986
    128       0.3306      0.99986
    129       0.3366      0.99985
    130       0.3571      0.99981
    131       0.3720      0.99978
    132       0.4129      0.99968
    133       0.4330      0.99960
    134       0.4617      0.99947
    135       0.4973      0.99925
    136       0.5171      0.99908
    137       0.5836      0.99822
    138       0.5931      0.99804
    139       0.6066      0.99776
    140       0.6275      0.99724
    141       0.6336      0.99707
    142       0.6466      0.99666
    143       0.6785      0.99541
    144       0.6872      0.99499
    145       0.7013      0.99424
    146       0.7119      0.99360
    147       0.7351      0.99194
    148       0.7588      0.98981
    149       0.7834      0.98700
    150       0.7899      0.98614
    151       0.8022      0.98436
    152       0.8192      0.98151
    153       0.8294      0.97957
    154       0.8446      0.97629
    155       0.8565      0.97337
    156       0.8697      0.96972
    157       0.8806      0.96637
    158       0.8962      0.96090
    159       0.9100      0.95538
    160       0.9311      0.94544
    161       0.9772      0.91617
    162       0.9967      0.89996
    163       1.0466      0.84522
    164       1.0608      0.82579
    165       1.1526      0.65417
    166       1.1623      0.63202
    167       1.1694      0.61538
    168       1.1788      0.59286
    169       1.1859      0.57568
    170       1.2294      0.46759
    171       1.2470      0.42396
    172       1.2595      0.39373
    173       1.2723      0.36367
    174       1.2859      0.33287
    175       1.2899      0.32400
    176       1.2947      0.31353
    177       1.2984      0.30581
    178       1.3060      0.28986
    179       1.3100      0.28172
    180       1.3207      0.26049
    181       1.3263      0.24981
    182       1.3696      0.17771
    183       1.3970      0.14106
    184       1.4063      0.13021
    185       1.4103      0.12574
    186       1.4129      0.12285
    187       1.4394      0.09705
    188       1.4545      0.08459
    189       1.4971      0.05692
    190       1.5053      0.05267
    191       1.5153      0.04790
    192       1.5811      0.02540
    193       1.7851      0.00338
    194       1.8053      0.00276
    195       1.8219      0.00234
    196       1.9619      0.00058
    197       2.0118      0.00035
    198       2.3480      0.00001
    199       2.4654      0.00000
    200       2.5270      0.00000
    201       2.8122      0.00000
    202       2.9115      0.00000
    203       3.0282      0.00000
    204       3.0489      0.00000
    205       3.1255      0.00000
    206       3.1995      0.00000
    207       3.2178      0.00000
    208       3.2892      0.00000
    209       3.5542      0.00000
    210       3.8145      0.00000
    211       3.9343      0.00000
    212       4.0376      0.00000
    213       4.3960      0.00000
    214       4.5072      0.00000
    215       4.5528      0.00000
    216       4.7011      0.00000
    217       4.9314      0.00000
    218       5.0409      0.00000
    219       5.0862      0.00000
    220       5.1432      0.00000
    221       5.3253      0.00000
    222       5.4118      0.00000
    223       5.5728      0.00000
    224       6.0489      0.00000
    225       6.2602      0.00000
    226       6.4534      0.00000
    227       6.5706      0.00000
    228       6.8412      0.00000
    229       6.8905      0.00000
    230       6.9271      0.00000
    231       7.2975      0.00000
    232       7.4408      0.00000
    233       7.5987      0.00000
    234       7.6423      0.00000
    235       7.8099      0.00000
    236       7.8481      0.00000
    237       8.0392      0.00000
    238       8.2310      0.00000
    239       8.3520      0.00000
    240       8.4706      0.00000
    241       8.6179      0.00000
    242       8.8031      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.7298      1.00000
      2      -6.8328      1.00000
      3      -6.0344      1.00000
      4      -5.3645      1.00000
      5      -5.0695      1.00000
      6      -4.6888      1.00000
      7      -4.5084      1.00000
      8      -4.3157      1.00000
      9      -4.2775      1.00000
     10      -3.8776      1.00000
     11      -3.5598      1.00000
     12      -3.3396      1.00000
     13      -3.2650      1.00000
     14      -3.2313      1.00000
     15      -3.1968      1.00000
     16      -2.9794      1.00000
     17      -2.8504      1.00000
     18      -2.7345      1.00000
     19      -2.7145      1.00000
     20      -2.6944      1.00000
     21      -2.4994      1.00000
     22      -2.2924      1.00000
     23      -2.2793      1.00000
     24      -2.2371      1.00000
     25      -2.2165      1.00000
     26      -2.1533      1.00000
     27      -1.9929      1.00000
     28      -1.9923      1.00000
     29      -1.9860      1.00000
     30      -1.9521      1.00000
     31      -1.9436      1.00000
     32      -1.9210      1.00000
     33      -1.8648      1.00000
     34      -1.8381      1.00000
     35      -1.8328      1.00000
     36      -1.7502      1.00000
     37      -1.7305      1.00000
     38      -1.7192      1.00000
     39      -1.7105      1.00000
     40      -1.6715      1.00000
     41      -1.6575      1.00000
     42      -1.5914      1.00000
     43      -1.5830      1.00000
     44      -1.5158      1.00000
     45      -1.4610      1.00000
     46      -1.4481      1.00000
     47      -1.4366      1.00000
     48      -1.4265      1.00000
     49      -1.3757      1.00000
     50      -1.3646      1.00000
     51      -1.3482      1.00000
     52      -1.2859      1.00000
     53      -1.2785      1.00000
     54      -1.1921      1.00000
     55      -1.1659      1.00000
     56      -1.1536      1.00000
     57      -1.1339      1.00000
     58      -1.0415      1.00000
     59      -1.0087      1.00000
     60      -0.9922      1.00000
     61      -0.9532      1.00000
     62      -0.9345      1.00000
     63      -0.9131      1.00000
     64      -0.8741      1.00000
     65      -0.8338      1.00000
     66      -0.7730      1.00000
     67      -0.7477      1.00000
     68      -0.7198      1.00000
     69      -0.6992      1.00000
     70      -0.6968      1.00000
     71      -0.6711      1.00000
     72      -0.6441      1.00000
     73      -0.5897      1.00000
     74      -0.5718      1.00000
     75      -0.5664      1.00000
     76      -0.5143      1.00000
     77      -0.5028      1.00000
     78      -0.4877      1.00000
     79      -0.4436      1.00000
     80      -0.4230      1.00000
     81      -0.3959      1.00000
     82      -0.3794      1.00000
     83      -0.3782      1.00000
     84      -0.3574      1.00000
     85      -0.3555      1.00000
     86      -0.3425      1.00000
     87      -0.3164      1.00000
     88      -0.3114      1.00000
     89      -0.3050      1.00000
     90      -0.2881      1.00000
     91      -0.2821      1.00000
     92      -0.2764      1.00000
     93      -0.2660      1.00000
     94      -0.2577      1.00000
     95      -0.2521      1.00000
     96      -0.2469      1.00000
     97      -0.2295      1.00000
     98      -0.2268      1.00000
     99      -0.2197      1.00000
    100      -0.2108      1.00000
    101      -0.1904      1.00000
    102      -0.1712      1.00000
    103      -0.1650      1.00000
    104      -0.1537      1.00000
    105      -0.1096      1.00000
    106      -0.1006      1.00000
    107      -0.0920      1.00000
    108      -0.0812      1.00000
    109      -0.0773      1.00000
    110      -0.0761      1.00000
    111      -0.0687      1.00000
    112      -0.0552      1.00000
    113      -0.0242      1.00000
    114       0.0070      0.99999
    115       0.0182      0.99999
    116       0.0237      0.99999
    117       0.0972      0.99999
    118       0.1622      0.99997
    119       0.1844      0.99997
    120       0.2307      0.99995
    121       0.2575      0.99993
    122       0.2654      0.99993
    123       0.2845      0.99991
    124       0.3132      0.99988
    125       0.3252      0.99987
    126       0.3437      0.99984
    127       0.3517      0.99982
    128       0.4136      0.99967
    129       0.4228      0.99964
    130       0.4500      0.99953
    131       0.4628      0.99947
    132       0.4830      0.99935
    133       0.5026      0.99921
    134       0.5353      0.99890
    135       0.5603      0.99859
    136       0.5734      0.99839
    137       0.5987      0.99793
    138       0.6239      0.99733
    139       0.6336      0.99706
    140       0.6549      0.99637
    141       0.6640      0.99603
    142       0.6965      0.99451
    143       0.7265      0.99260
    144       0.7285      0.99245
    145       0.7419      0.99138
    146       0.7505      0.99061
    147       0.7703      0.98858
    148       0.7831      0.98704
    149       0.8071      0.98358
    150       0.8110      0.98293
    151       0.8474      0.97564
    152       0.8641      0.97132
    153       0.8835      0.96541
    154       0.8972      0.96051
    155       0.9138      0.95374
    156       0.9424      0.93933
    157       0.9480      0.93604
    158       0.9507      0.93445
    159       0.9708      0.92095
    160       1.0111      0.88620
    161       1.0253      0.87109
    162       1.0358      0.85888
    163       1.0392      0.85462
    164       1.0738      0.80625
    165       1.0921      0.77600
    166       1.1024      0.75763
    167       1.1131      0.73744
    168       1.1202      0.72345
    169       1.1437      0.67405
    170       1.1559      0.64672
    171       1.1861      0.57523
    172       1.1897      0.56626
    173       1.1961      0.55063
    174       1.2116      0.51204
    175       1.2211      0.48814
    176       1.2358      0.45149
    177       1.2713      0.36611
    178       1.2731      0.36194
    179       1.2752      0.35697
    180       1.2970      0.30881
    181       1.3005      0.30136
    182       1.3203      0.26124
    183       1.3339      0.23600
    184       1.3479      0.21167
    185       1.3629      0.18761
    186       1.3743      0.17091
    187       1.3830      0.15892
    188       1.3873      0.15333
    189       1.4096      0.12654
    190       1.4182      0.11727
    191       1.4300      0.10560
    192       1.4461      0.09132
    193       1.4507      0.08761
    194       1.5081      0.05132
    195       1.6442      0.01368
    196       1.6595      0.01176
    197       1.6628      0.01138
    198       1.8248      0.00227
    199       1.8681      0.00148
    200       1.9032      0.00104
    201       2.0360      0.00028
    202       2.0838      0.00017
    203       2.2763      0.00002
    204       2.5796      0.00000
    205       2.9026      0.00000
    206       3.0915      0.00000
    207       3.2071      0.00000
    208       3.4892      0.00000
    209       3.9732      0.00000
    210       4.2774      0.00000
    211       4.3237      0.00000
    212       4.3644      0.00000
    213       4.7756      0.00000
    214       5.0336      0.00000
    215       5.0856      0.00000
    216       5.1402      0.00000
    217       5.1977      0.00000
    218       5.2454      0.00000
    219       5.4637      0.00000
    220       5.6352      0.00000
    221       5.9211      0.00000
    222       6.0491      0.00000
    223       6.0851      0.00000
    224       6.2819      0.00000
    225       6.7083      0.00000
    226       6.8095      0.00000
    227       6.9060      0.00000
    228       6.9805      0.00000
    229       7.2692      0.00000
    230       7.4009      0.00000
    231       7.4776      0.00000
    232       7.5569      0.00000
    233       7.7493      0.00000
    234       7.8132      0.00000
    235       7.9374      0.00000
    236       8.0904      0.00000
    237       8.1419      0.00000
    238       8.1640      0.00000
    239       8.2379      0.00000
    240       8.3630      0.00000
    241       8.4258      0.00000
    242       8.6551      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7291      1.00000
      2      -6.3058      1.00000
      3      -6.1122      1.00000
      4      -5.8097      1.00000
      5      -4.9643      1.00000
      6      -4.8731      1.00000
      7      -4.6214      1.00000
      8      -4.5097      1.00000
      9      -4.4644      1.00000
     10      -4.1615      1.00000
     11      -3.4265      1.00000
     12      -3.3972      1.00000
     13      -3.2003      1.00000
     14      -2.9469      1.00000
     15      -2.7068      1.00000
     16      -2.6422      1.00000
     17      -2.5372      1.00000
     18      -2.5294      1.00000
     19      -2.5286      1.00000
     20      -2.5264      1.00000
     21      -2.4234      1.00000
     22      -2.3998      1.00000
     23      -2.3442      1.00000
     24      -2.3351      1.00000
     25      -2.3324      1.00000
     26      -2.3221      1.00000
     27      -2.2357      1.00000
     28      -2.1959      1.00000
     29      -2.1193      1.00000
     30      -2.0844      1.00000
     31      -2.0302      1.00000
     32      -1.9962      1.00000
     33      -1.9760      1.00000
     34      -1.9681      1.00000
     35      -1.9380      1.00000
     36      -1.7613      1.00000
     37      -1.7436      1.00000
     38      -1.7408      1.00000
     39      -1.7394      1.00000
     40      -1.6226      1.00000
     41      -1.5932      1.00000
     42      -1.5839      1.00000
     43      -1.5537      1.00000
     44      -1.5465      1.00000
     45      -1.5349      1.00000
     46      -1.5267      1.00000
     47      -1.3606      1.00000
     48      -1.3175      1.00000
     49      -1.2915      1.00000
     50      -1.2856      1.00000
     51      -1.2827      1.00000
     52      -1.2782      1.00000
     53      -1.1462      1.00000
     54      -1.1076      1.00000
     55      -1.1010      1.00000
     56      -1.0955      1.00000
     57      -1.0833      1.00000
     58      -1.0703      1.00000
     59      -1.0651      1.00000
     60      -1.0483      1.00000
     61      -1.0296      1.00000
     62      -0.9976      1.00000
     63      -0.8860      1.00000
     64      -0.8674      1.00000
     65      -0.7864      1.00000
     66      -0.7811      1.00000
     67      -0.7590      1.00000
     68      -0.7553      1.00000
     69      -0.7481      1.00000
     70      -0.7265      1.00000
     71      -0.7167      1.00000
     72      -0.6665      1.00000
     73      -0.6606      1.00000
     74      -0.6564      1.00000
     75      -0.6463      1.00000
     76      -0.6348      1.00000
     77      -0.6190      1.00000
     78      -0.5794      1.00000
     79      -0.5612      1.00000
     80      -0.5525      1.00000
     81      -0.5501      1.00000
     82      -0.5323      1.00000
     83      -0.4597      1.00000
     84      -0.4343      1.00000
     85      -0.4163      1.00000
     86      -0.4067      1.00000
     87      -0.3880      1.00000
     88      -0.3706      1.00000
     89      -0.3419      1.00000
     90      -0.3329      1.00000
     91      -0.3214      1.00000
     92      -0.3198      1.00000
     93      -0.2898      1.00000
     94      -0.2878      1.00000
     95      -0.2796      1.00000
     96      -0.2029      1.00000
     97      -0.1731      1.00000
     98      -0.1612      1.00000
     99      -0.1486      1.00000
    100      -0.1387      1.00000
    101      -0.0980      1.00000
    102      -0.0871      1.00000
    103      -0.0777      1.00000
    104      -0.0732      1.00000
    105      -0.0548      1.00000
    106      -0.0513      1.00000
    107      -0.0437      1.00000
    108      -0.0196      1.00000
    109      -0.0097      1.00000
    110       0.0064      0.99999
    111       0.0203      0.99999
    112       0.0248      0.99999
    113       0.0398      0.99999
    114       0.0402      0.99999
    115       0.1094      0.99998
    116       0.1258      0.99998
    117       0.1353      0.99998
    118       0.1409      0.99998
    119       0.1487      0.99998
    120       0.1582      0.99997
    121       0.1671      0.99997
    122       0.2028      0.99996
    123       0.2228      0.99995
    124       0.2279      0.99995
    125       0.2626      0.99993
    126       0.2754      0.99992
    127       0.2769      0.99992
    128       0.3029      0.99989
    129       0.3145      0.99988
    130       0.3354      0.99985
    131       0.3465      0.99983
    132       0.3528      0.99982
    133       0.3658      0.99980
    134       0.3662      0.99980
    135       0.3866      0.99975
    136       0.4887      0.99931
    137       0.5179      0.99908
    138       0.5288      0.99897
    139       0.5840      0.99821
    140       0.5990      0.99792
    141       0.6202      0.99743
    142       0.6703      0.99577
    143       0.6994      0.99435
    144       0.7133      0.99351
    145       0.7390      0.99163
    146       0.7737      0.98819
    147       0.7794      0.98750
    148       0.7899      0.98614
    149       0.8131      0.98259
    150       0.8266      0.98012
    151       0.8671      0.97047
    152       0.8813      0.96612
    153       0.8923      0.96235
    154       0.8938      0.96180
    155       0.9195      0.95115
    156       0.9443      0.93825
    157       0.9547      0.93196
    158       0.9662      0.92424
    159       0.9700      0.92157
    160       0.9804      0.91374
    161       0.9888      0.90683
    162       1.0026      0.89448
    163       1.0312      0.86435
    164       1.0937      0.77323
    165       1.0957      0.76981
    166       1.1321      0.69916
    167       1.1450      0.67127
    168       1.1469      0.66705
    169       1.1919      0.56093
    170       1.2077      0.52171
    171       1.2114      0.51234
    172       1.2149      0.50372
    173       1.2190      0.49345
    174       1.2250      0.47845
    175       1.2313      0.46269
    176       1.2445      0.43016
    177       1.2596      0.39368
    178       1.2870      0.33052
    179       1.2966      0.30955
    180       1.3426      0.22057
    181       1.3513      0.20605
    182       1.3679      0.18015
    183       1.3759      0.16867
    184       1.3776      0.16629
    185       1.3814      0.16113
    186       1.3831      0.15882
    187       1.4643      0.07733
    188       1.4830      0.06500
    189       1.4935      0.05890
    190       1.5021      0.05429
    191       1.5065      0.05209
    192       1.5592      0.03142
    193       1.6041      0.02030
    194       1.6515      0.01273
    195       2.0454      0.00025
    196       2.1303      0.00011
    197       2.1802      0.00007
    198       2.4261      0.00001
    199       2.7236      0.00000
    200       2.7362      0.00000
    201       2.7654      0.00000
    202       2.7698      0.00000
    203       2.8031      0.00000
    204       3.0654      0.00000
    205       3.2288      0.00000
    206       3.2403      0.00000
    207       3.2681      0.00000
    208       3.3357      0.00000
    209       3.6515      0.00000
    210       3.6883      0.00000
    211       3.8479      0.00000
    212       3.9714      0.00000
    213       4.0106      0.00000
    214       4.1489      0.00000
    215       4.2712      0.00000
    216       4.4227      0.00000
    217       4.4478      0.00000
    218       4.6773      0.00000
    219       5.6221      0.00000
    220       5.7771      0.00000
    221       5.8793      0.00000
    222       5.9042      0.00000
    223       5.9616      0.00000
    224       6.2411      0.00000
    225       6.2586      0.00000
    226       6.2668      0.00000
    227       6.3355      0.00000
    228       6.4833      0.00000
    229       6.9141      0.00000
    230       7.2764      0.00000
    231       7.4180      0.00000
    232       7.5484      0.00000
    233       7.7211      0.00000
    234       7.9077      0.00000
    235       7.9451      0.00000
    236       8.0693      0.00000
    237       8.1011      0.00000
    238       8.1117      0.00000
    239       8.2307      0.00000
    240       8.2708      0.00000
    241       8.3264      0.00000
    242       8.4497      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7290      1.00000
      2      -6.4168      1.00000
      3      -5.9841      1.00000
      4      -5.4763      1.00000
      5      -5.4008      1.00000
      6      -5.0708      1.00000
      7      -4.7056      1.00000
      8      -4.5011      1.00000
      9      -4.2339      1.00000
     10      -3.9504      1.00000
     11      -3.3640      1.00000
     12      -3.3599      1.00000
     13      -3.2283      1.00000
     14      -2.7407      1.00000
     15      -2.6947      1.00000
     16      -2.6769      1.00000
     17      -2.6668      1.00000
     18      -2.6620      1.00000
     19      -2.6148      1.00000
     20      -2.5615      1.00000
     21      -2.5573      1.00000
     22      -2.4815      1.00000
     23      -2.4335      1.00000
     24      -2.3065      1.00000
     25      -2.2992      1.00000
     26      -2.1408      1.00000
     27      -2.1222      1.00000
     28      -2.0919      1.00000
     29      -2.0801      1.00000
     30      -2.0527      1.00000
     31      -2.0443      1.00000
     32      -2.0129      1.00000
     33      -1.9708      1.00000
     34      -1.9586      1.00000
     35      -1.9384      1.00000
     36      -1.8853      1.00000
     37      -1.8714      1.00000
     38      -1.8221      1.00000
     39      -1.7942      1.00000
     40      -1.7184      1.00000
     41      -1.5764      1.00000
     42      -1.5729      1.00000
     43      -1.5236      1.00000
     44      -1.4936      1.00000
     45      -1.4846      1.00000
     46      -1.4739      1.00000
     47      -1.3749      1.00000
     48      -1.3441      1.00000
     49      -1.3247      1.00000
     50      -1.2387      1.00000
     51      -1.2236      1.00000
     52      -1.2152      1.00000
     53      -1.1794      1.00000
     54      -1.1357      1.00000
     55      -1.1193      1.00000
     56      -1.0918      1.00000
     57      -1.0701      1.00000
     58      -1.0551      1.00000
     59      -0.9952      1.00000
     60      -0.9515      1.00000
     61      -0.9402      1.00000
     62      -0.9378      1.00000
     63      -0.9140      1.00000
     64      -0.9071      1.00000
     65      -0.8864      1.00000
     66      -0.8474      1.00000
     67      -0.7923      1.00000
     68      -0.7734      1.00000
     69      -0.7559      1.00000
     70      -0.7387      1.00000
     71      -0.6811      1.00000
     72      -0.6722      1.00000
     73      -0.5888      1.00000
     74      -0.5836      1.00000
     75      -0.5758      1.00000
     76      -0.5692      1.00000
     77      -0.5609      1.00000
     78      -0.5473      1.00000
     79      -0.5204      1.00000
     80      -0.5157      1.00000
     81      -0.5061      1.00000
     82      -0.4907      1.00000
     83      -0.4839      1.00000
     84      -0.4600      1.00000
     85      -0.4514      1.00000
     86      -0.4298      1.00000
     87      -0.3941      1.00000
     88      -0.3875      1.00000
     89      -0.3789      1.00000
     90      -0.3715      1.00000
     91      -0.3618      1.00000
     92      -0.3548      1.00000
     93      -0.3196      1.00000
     94      -0.2976      1.00000
     95      -0.2834      1.00000
     96      -0.2600      1.00000
     97      -0.2311      1.00000
     98      -0.2188      1.00000
     99      -0.2143      1.00000
    100      -0.1907      1.00000
    101      -0.1714      1.00000
    102      -0.1576      1.00000
    103      -0.1473      1.00000
    104      -0.1450      1.00000
    105      -0.1172      1.00000
    106      -0.1164      1.00000
    107      -0.0806      1.00000
    108      -0.0510      1.00000
    109      -0.0350      1.00000
    110      -0.0329      1.00000
    111      -0.0266      1.00000
    112      -0.0224      1.00000
    113       0.0032      0.99999
    114       0.0957      0.99999
    115       0.1131      0.99998
    116       0.1237      0.99998
    117       0.1822      0.99997
    118       0.2072      0.99996
    119       0.2077      0.99996
    120       0.2199      0.99995
    121       0.2395      0.99994
    122       0.2627      0.99993
    123       0.2757      0.99992
    124       0.2927      0.99990
    125       0.3072      0.99989
    126       0.3160      0.99988
    127       0.3283      0.99986
    128       0.3304      0.99986
    129       0.3329      0.99985
    130       0.3595      0.99981
    131       0.3728      0.99978
    132       0.4150      0.99967
    133       0.4341      0.99960
    134       0.4635      0.99946
    135       0.4895      0.99930
    136       0.5111      0.99914
    137       0.5785      0.99831
    138       0.5896      0.99811
    139       0.6102      0.99768
    140       0.6168      0.99752
    141       0.6402      0.99687
    142       0.6570      0.99629
    143       0.6703      0.99577
    144       0.6830      0.99520
    145       0.6993      0.99435
    146       0.7199      0.99307
    147       0.7284      0.99246
    148       0.7662      0.98904
    149       0.7720      0.98839
    150       0.7947      0.98547
    151       0.7961      0.98526
    152       0.8183      0.98166
    153       0.8354      0.97833
    154       0.8402      0.97730
    155       0.8544      0.97391
    156       0.8717      0.96913
    157       0.8787      0.96697
    158       0.8977      0.96034
    159       0.9083      0.95609
    160       0.9287      0.94670
    161       0.9813      0.91301
    162       0.9949      0.90161
    163       1.0432      0.84967
    164       1.0595      0.82757
    165       1.1475      0.66572
    166       1.1640      0.62805
    167       1.1711      0.61133
    168       1.1789      0.59262
    169       1.1860      0.57531
    170       1.2250      0.47851
    171       1.2542      0.40652
    172       1.2550      0.40454
    173       1.2680      0.37376
    174       1.2840      0.33721
    175       1.2907      0.32240
    176       1.2932      0.31684
    177       1.2986      0.30527
    178       1.3059      0.29008
    179       1.3120      0.27762
    180       1.3231      0.25603
    181       1.3272      0.24824
    182       1.3654      0.18390
    183       1.3966      0.14161
    184       1.4026      0.13448
    185       1.4103      0.12569
    186       1.4175      0.11799
    187       1.4366      0.09952
    188       1.4503      0.08795
    189       1.5067      0.05199
    190       1.5118      0.04953
    191       1.5152      0.04795
    192       1.5789      0.02596
    193       1.7766      0.00368
    194       1.8112      0.00260
    195       1.8362      0.00203
    196       1.9526      0.00063
    197       2.0110      0.00035
    198       2.3546      0.00001
    199       2.4565      0.00000
    200       2.5192      0.00000
    201       2.8113      0.00000
    202       2.9021      0.00000
    203       3.0045      0.00000
    204       3.0542      0.00000
    205       3.1583      0.00000
    206       3.1909      0.00000
    207       3.2274      0.00000
    208       3.3169      0.00000
    209       3.5920      0.00000
    210       3.8154      0.00000
    211       3.9332      0.00000
    212       4.0521      0.00000
    213       4.3960      0.00000
    214       4.5198      0.00000
    215       4.5536      0.00000
    216       4.6549      0.00000
    217       4.9223      0.00000
    218       5.0324      0.00000
    219       5.0817      0.00000
    220       5.1295      0.00000
    221       5.3784      0.00000
    222       5.3977      0.00000
    223       5.5785      0.00000
    224       6.0457      0.00000
    225       6.2120      0.00000
    226       6.4609      0.00000
    227       6.5302      0.00000
    228       6.8563      0.00000
    229       6.8909      0.00000
    230       7.0288      0.00000
    231       7.2801      0.00000
    232       7.3808      0.00000
    233       7.5430      0.00000
    234       7.6322      0.00000
    235       7.8163      0.00000
    236       7.8813      0.00000
    237       7.9516      0.00000
    238       8.2338      0.00000
    239       8.4528      0.00000
    240       8.5080      0.00000
    241       8.6238      0.00000
    242       8.8603      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.7291      1.00000
      2      -6.3057      1.00000
      3      -6.1122      1.00000
      4      -5.8097      1.00000
      5      -4.9642      1.00000
      6      -4.8732      1.00000
      7      -4.6213      1.00000
      8      -4.5097      1.00000
      9      -4.4644      1.00000
     10      -4.1614      1.00000
     11      -3.4265      1.00000
     12      -3.3972      1.00000
     13      -3.2003      1.00000
     14      -2.9469      1.00000
     15      -2.7068      1.00000
     16      -2.6422      1.00000
     17      -2.5372      1.00000
     18      -2.5294      1.00000
     19      -2.5286      1.00000
     20      -2.5264      1.00000
     21      -2.4234      1.00000
     22      -2.3998      1.00000
     23      -2.3442      1.00000
     24      -2.3351      1.00000
     25      -2.3324      1.00000
     26      -2.3221      1.00000
     27      -2.2357      1.00000
     28      -2.1959      1.00000
     29      -2.1193      1.00000
     30      -2.0844      1.00000
     31      -2.0302      1.00000
     32      -1.9962      1.00000
     33      -1.9760      1.00000
     34      -1.9681      1.00000
     35      -1.9380      1.00000
     36      -1.7613      1.00000
     37      -1.7436      1.00000
     38      -1.7408      1.00000
     39      -1.7394      1.00000
     40      -1.6226      1.00000
     41      -1.5932      1.00000
     42      -1.5839      1.00000
     43      -1.5537      1.00000
     44      -1.5465      1.00000
     45      -1.5349      1.00000
     46      -1.5267      1.00000
     47      -1.3606      1.00000
     48      -1.3175      1.00000
     49      -1.2915      1.00000
     50      -1.2856      1.00000
     51      -1.2827      1.00000
     52      -1.2782      1.00000
     53      -1.1462      1.00000
     54      -1.1076      1.00000
     55      -1.1010      1.00000
     56      -1.0955      1.00000
     57      -1.0832      1.00000
     58      -1.0703      1.00000
     59      -1.0651      1.00000
     60      -1.0483      1.00000
     61      -1.0296      1.00000
     62      -0.9976      1.00000
     63      -0.8860      1.00000
     64      -0.8674      1.00000
     65      -0.7864      1.00000
     66      -0.7811      1.00000
     67      -0.7590      1.00000
     68      -0.7553      1.00000
     69      -0.7481      1.00000
     70      -0.7265      1.00000
     71      -0.7167      1.00000
     72      -0.6665      1.00000
     73      -0.6606      1.00000
     74      -0.6564      1.00000
     75      -0.6463      1.00000
     76      -0.6348      1.00000
     77      -0.6190      1.00000
     78      -0.5793      1.00000
     79      -0.5612      1.00000
     80      -0.5525      1.00000
     81      -0.5501      1.00000
     82      -0.5323      1.00000
     83      -0.4597      1.00000
     84      -0.4342      1.00000
     85      -0.4163      1.00000
     86      -0.4067      1.00000
     87      -0.3880      1.00000
     88      -0.3706      1.00000
     89      -0.3419      1.00000
     90      -0.3329      1.00000
     91      -0.3214      1.00000
     92      -0.3198      1.00000
     93      -0.2898      1.00000
     94      -0.2878      1.00000
     95      -0.2796      1.00000
     96      -0.2029      1.00000
     97      -0.1731      1.00000
     98      -0.1612      1.00000
     99      -0.1486      1.00000
    100      -0.1387      1.00000
    101      -0.0980      1.00000
    102      -0.0871      1.00000
    103      -0.0777      1.00000
    104      -0.0732      1.00000
    105      -0.0548      1.00000
    106      -0.0513      1.00000
    107      -0.0437      1.00000
    108      -0.0196      1.00000
    109      -0.0097      1.00000
    110       0.0064      0.99999
    111       0.0203      0.99999
    112       0.0248      0.99999
    113       0.0398      0.99999
    114       0.0402      0.99999
    115       0.1094      0.99998
    116       0.1258      0.99998
    117       0.1353      0.99998
    118       0.1409      0.99998
    119       0.1487      0.99998
    120       0.1582      0.99997
    121       0.1670      0.99997
    122       0.2028      0.99996
    123       0.2228      0.99995
    124       0.2279      0.99995
    125       0.2626      0.99993
    126       0.2754      0.99992
    127       0.2769      0.99992
    128       0.3029      0.99989
    129       0.3145      0.99988
    130       0.3354      0.99985
    131       0.3465      0.99983
    132       0.3528      0.99982
    133       0.3658      0.99980
    134       0.3662      0.99980
    135       0.3866      0.99975
    136       0.4887      0.99931
    137       0.5179      0.99908
    138       0.5288      0.99897
    139       0.5840      0.99821
    140       0.5990      0.99792
    141       0.6202      0.99743
    142       0.6703      0.99577
    143       0.6993      0.99435
    144       0.7133      0.99351
    145       0.7390      0.99163
    146       0.7737      0.98819
    147       0.7794      0.98750
    148       0.7899      0.98614
    149       0.8131      0.98259
    150       0.8266      0.98012
    151       0.8671      0.97047
    152       0.8813      0.96612
    153       0.8923      0.96235
    154       0.8938      0.96180
    155       0.9195      0.95115
    156       0.9443      0.93824
    157       0.9547      0.93197
    158       0.9662      0.92424
    159       0.9700      0.92157
    160       0.9804      0.91374
    161       0.9888      0.90683
    162       1.0027      0.89447
    163       1.0312      0.86435
    164       1.0937      0.77323
    165       1.0957      0.76981
    166       1.1321      0.69915
    167       1.1450      0.67127
    168       1.1469      0.66705
    169       1.1919      0.56092
    170       1.2077      0.52169
    171       1.2114      0.51233
    172       1.2149      0.50371
    173       1.2190      0.49343
    174       1.2250      0.47847
    175       1.2313      0.46269
    176       1.2445      0.43019
    177       1.2596      0.39368
    178       1.2870      0.33052
    179       1.2966      0.30954
    180       1.3426      0.22057
    181       1.3513      0.20606
    182       1.3679      0.18015
    183       1.3759      0.16866
    184       1.3776      0.16629
    185       1.3814      0.16114
    186       1.3831      0.15883
    187       1.4643      0.07734
    188       1.4830      0.06500
    189       1.4935      0.05890
    190       1.5021      0.05430
    191       1.5065      0.05209
    192       1.5592      0.03142
    193       1.6041      0.02030
    194       1.6515      0.01273
    195       2.0454      0.00025
    196       2.1303      0.00011
    197       2.1801      0.00007
    198       2.4261      0.00001
    199       2.7236      0.00000
    200       2.7362      0.00000
    201       2.7654      0.00000
    202       2.7698      0.00000
    203       2.8031      0.00000
    204       3.0654      0.00000
    205       3.2288      0.00000
    206       3.2403      0.00000
    207       3.2681      0.00000
    208       3.3357      0.00000
    209       3.6515      0.00000
    210       3.6883      0.00000
    211       3.8480      0.00000
    212       3.9714      0.00000
    213       4.0106      0.00000
    214       4.1489      0.00000
    215       4.2712      0.00000
    216       4.4227      0.00000
    217       4.4477      0.00000
    218       4.6773      0.00000
    219       5.6219      0.00000
    220       5.7772      0.00000
    221       5.8793      0.00000
    222       5.9044      0.00000
    223       5.9615      0.00000
    224       6.2411      0.00000
    225       6.2585      0.00000
    226       6.2668      0.00000
    227       6.3355      0.00000
    228       6.4833      0.00000
    229       6.9140      0.00000
    230       7.2766      0.00000
    231       7.4179      0.00000
    232       7.5486      0.00000
    233       7.7216      0.00000
    234       7.9076      0.00000
    235       7.9451      0.00000
    236       8.0692      0.00000
    237       8.1013      0.00000
    238       8.1115      0.00000
    239       8.2307      0.00000
    240       8.2707      0.00000
    241       8.3265      0.00000
    242       8.4493      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
 -6.194  -0.005  -0.007   0.015   0.002  -6.636  -0.004  -0.006
 -0.005  -6.061   0.009   0.007   0.041  -0.004  -6.509   0.008
 -0.007   0.009  -6.048   0.003   0.000  -0.006   0.008  -6.497
  0.015   0.007   0.003  -6.053   0.001   0.014   0.007   0.003
  0.002   0.041   0.000   0.001  -6.198   0.002   0.040   0.000
 -6.636  -0.004  -0.006   0.014   0.002  -7.017  -0.004  -0.006
 -0.004  -6.509   0.008   0.007   0.040  -0.004  -6.896   0.008
 -0.006   0.008  -6.497   0.003   0.000  -0.006   0.008  -6.884
  0.014   0.007   0.003  -6.502   0.001   0.013   0.006   0.003
  0.002   0.040   0.000   0.001  -6.640   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  -0.000  -0.003   0.003  -0.036
  0.001   0.008  -0.001  -0.000  -0.001   0.001   0.007  -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   0.004
  0.003  -0.000  -0.001   0.009   0.002   0.003  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
 -5.699   0.003  -0.006  -0.019  -0.002  -6.164   0.003  -0.005
  0.003  -5.612  -0.019   0.006   0.009   0.003  -6.082  -0.019
 -0.006  -0.019  -5.570  -0.003   0.000  -0.005  -0.019  -6.042
 -0.019   0.006  -0.003  -5.601  -0.003  -0.018   0.006  -0.003
 -0.002   0.009   0.000  -0.003  -5.703  -0.002   0.008   0.000
 -6.164   0.003  -0.005  -0.018  -0.002  -6.567   0.003  -0.005
  0.003  -6.082  -0.019   0.006   0.008   0.003  -6.488  -0.018
 -0.005  -0.019  -6.042  -0.003   0.000  -0.005  -0.018  -6.450
 -0.018   0.006  -0.003  -6.071  -0.003  -0.017   0.006  -0.003
 -0.002   0.008   0.000  -0.003  -6.168  -0.002   0.008   0.000
 -0.002   0.004  -0.015  -0.000  -0.001  -0.001   0.005  -0.015
 -0.003   0.008  -0.027  -0.001  -0.001  -0.003   0.008  -0.026
  0.001   0.009  -0.001  -0.000  -0.002   0.001   0.008  -0.001
 -0.000   0.002   0.010   0.001   0.000  -0.000   0.003   0.009
  0.003  -0.000  -0.001   0.009   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   0.010   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
 total augmentation occupancy for first ion, spin component:           1
  2.526   0.103  -0.004   0.182  -0.066  -0.959  -0.096   0.007  -0.086   0.064  -0.042   0.014  -0.037  -0.025  -0.042   0.007
  0.103   2.971  -0.129   0.088  -0.002  -0.097  -1.189   0.110  -0.070   0.165  -0.244   0.051   0.025  -0.087  -0.020   0.010
 -0.004  -0.129   2.729   0.010   0.109   0.006   0.109  -0.991  -0.005  -0.090   0.378  -0.012   0.032   0.157   0.001  -0.008
  0.182   0.088   0.010   2.784  -0.048  -0.091  -0.069  -0.006  -0.914   0.040  -0.022   0.012  -0.017  -0.017   0.158   0.004
 -0.066  -0.002   0.109  -0.048   2.669   0.064   0.170  -0.089   0.040  -1.136   0.195  -0.040   0.109   0.069   0.009  -0.020
 -0.959  -0.097   0.006  -0.091   0.064   1.122   0.090  -0.010   0.028  -0.061   0.031  -0.013   0.028   0.018   0.047  -0.005
 -0.096  -1.189   0.109  -0.069   0.170   0.090   1.203  -0.079   0.058  -0.284   0.221  -0.054  -0.031   0.089   0.013  -0.003
  0.007   0.110  -0.991  -0.006  -0.089  -0.010  -0.079   1.034   0.004   0.075  -0.387   0.034  -0.020  -0.216  -0.002   0.005
 -0.086  -0.070  -0.005  -0.914   0.040   0.028   0.058   0.004   0.859  -0.032   0.016  -0.009   0.011   0.010  -0.158  -0.003
  0.064   0.165  -0.090   0.040  -1.136  -0.061  -0.284   0.075  -0.032   1.319  -0.169   0.043  -0.091  -0.067  -0.006   0.017
 -0.042  -0.244   0.378  -0.022   0.195   0.031   0.221  -0.387   0.016  -0.169   1.974  -0.229   0.046  -0.145   0.001  -0.013
  0.014   0.051  -0.012   0.012  -0.040  -0.013  -0.054   0.034  -0.009   0.043  -0.229   0.037  -0.021   0.021  -0.003   0.004
 -0.037   0.025   0.032  -0.017   0.109   0.028  -0.031  -0.020   0.011  -0.091   0.046  -0.021   0.277   0.025   0.001  -0.030
 -0.025  -0.087   0.157  -0.017   0.069   0.018   0.089  -0.216   0.010  -0.067  -0.145   0.021   0.025   0.168  -0.000  -0.005
 -0.042  -0.020   0.001   0.158   0.009   0.047   0.013  -0.002  -0.158  -0.006   0.001  -0.003   0.001  -0.000   0.242  -0.001
  0.007   0.010  -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  -0.002   0.006  -0.009  -0.003  -0.014   0.019  -0.003   0.010   0.023  -0.003  -0.005  -0.018  -0.001   0.001
  0.008   0.004  -0.001  -0.008   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
  0.737   0.031   0.011  -0.105  -0.010  -0.347  -0.018  -0.007   0.046   0.005   0.002   0.001   0.001  -0.002   0.000   0.001
  0.031   0.542  -0.086   0.005  -0.094  -0.018  -0.245   0.043  -0.006   0.043  -0.000  -0.001  -0.002  -0.009  -0.001   0.002
  0.011  -0.086   0.584  -0.019  -0.002  -0.007   0.043  -0.252   0.010  -0.000   0.002   0.008  -0.002   0.014  -0.001  -0.001
 -0.105   0.005  -0.019   0.558  -0.016   0.051  -0.006   0.010  -0.254   0.010  -0.001   0.001  -0.001  -0.004  -0.004   0.000
 -0.010  -0.094  -0.002  -0.016   0.742   0.004   0.041   0.001   0.009  -0.351  -0.001  -0.001   0.002   0.001  -0.002  -0.001
 -0.347  -0.018  -0.007   0.051   0.004   0.093   0.010   0.004  -0.017  -0.001   0.000  -0.001   0.000   0.002  -0.001  -0.000
 -0.018  -0.245   0.043  -0.006   0.041   0.010   0.052  -0.021   0.006  -0.013   0.001   0.002   0.002   0.005   0.001  -0.001
 -0.007   0.043  -0.252   0.010   0.001   0.004  -0.021   0.045  -0.005   0.001   0.007  -0.007  -0.001   0.003   0.001   0.000
  0.046  -0.006   0.010  -0.254   0.009  -0.017   0.006  -0.005   0.057  -0.006   0.001  -0.001   0.001   0.003   0.003  -0.000
  0.005   0.043  -0.000   0.010  -0.351  -0.001  -0.013   0.001  -0.006   0.097  -0.002  -0.001  -0.003  -0.001   0.001   0.000
  0.002  -0.000   0.002  -0.001  -0.001   0.000   0.001   0.007   0.001  -0.002  -0.111   0.033   0.002   0.007  -0.000   0.000
  0.001  -0.001   0.008   0.001  -0.001  -0.001   0.002  -0.007  -0.001  -0.001   0.033  -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  -0.014   0.000   0.000   0.002
 -0.002  -0.009   0.014  -0.004   0.001   0.002   0.005   0.003   0.003  -0.001   0.007  -0.002   0.000  -0.008   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  -0.015   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    1.25
    FORLOC:  cpu time    0.07: real time    0.07
    FORNL :  cpu time   26.96: real time   26.94
    STRESS:  cpu time   20.94: real time   20.92
    FORCOR:  cpu time   15.35: real time   15.34
    FORHAR:  cpu time    0.13: real time    0.13
    MIXING:  cpu time    0.05: real time    0.05
    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
  Hartree127825.69817127818.30827************     6.40518     2.23678     3.87110
  E(xc)   -2043.89147 -2044.02871 -2046.67409     0.11876    -0.01660    -0.02899
  Local  ************************253930.24784   -18.70869    -2.29468    -3.96165
  n-local  -334.23334  -334.26292  -349.94072     0.02461     0.21837     0.37579
  augment  6365.15098  6366.09781  6408.65607    -0.81577     0.52832     0.91670
  Kinetic  2882.71705  2884.08665  2923.81973    -1.18876     0.82113     1.42269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.32312   -12.28735    -1.98858    -0.03445     0.03604     0.06140
  in kB     -20.95540   -20.89457    -3.38157    -0.05859     0.06129     0.10441
  external pressure =      -15.08 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   0.530E+00 0.139E+01 0.170E+01   0.410E-04 -.218E-04 -.367E-04
   0.625E+02 -.114E+02 -.271E+04   -.642E+02 0.117E+02 0.271E+04   0.147E+01 -.236E+00 0.170E+01   -.197E-04 0.462E-04 -.239E-04
   0.139E+01 0.804E+00 -.275E+04   -.142E+01 -.822E+00 0.275E+04   0.165E-01 0.946E-02 0.839E+00   0.427E-04 0.124E-04 -.303E-04
   -.263E+02 0.344E+02 -.273E+04   0.269E+02 -.351E+02 0.273E+04   -.403E+00 0.460E+00 0.160E+01   -.206E-04 -.527E-04 -.409E-04
   -.352E+02 -.203E+02 -.259E+04   0.371E+02 0.214E+02 0.259E+04   -.182E+01 -.105E+01 0.196E+01   -.456E-05 -.156E-04 -.352E-04
   0.166E+02 -.400E+02 -.273E+04   -.169E+02 0.408E+02 0.273E+04   0.197E+00 -.579E+00 0.160E+01   -.676E-04 0.143E-04 -.704E-05
   0.639E+01 0.369E+01 -.275E+04   -.644E+01 -.372E+01 0.275E+04   -.151E-01 -.874E-02 0.916E+00   -.212E-04 0.998E-06 -.386E-04
   -.356E+02 -.147E+00 -.273E+04   0.363E+02 0.171E+00 0.273E+04   -.450E+00 -.154E-01 0.153E+01   0.263E-04 0.124E-04 -.649E-04
   -.179E+02 -.308E+02 -.273E+04   0.183E+02 0.313E+02 0.273E+04   -.238E+00 -.382E+00 0.153E+01   0.252E-04 0.425E-05 -.466E-04
   -.295E+01 0.873E+01 -.851E+03   0.291E+01 -.842E+01 0.851E+03   0.655E-01 -.314E+00 -.145E+00   0.459E-04 -.146E-04 -.106E-03
   0.609E+01 -.692E+01 -.851E+03   -.584E+01 0.673E+01 0.851E+03   -.239E+00 0.214E+00 -.145E+00   0.985E-05 0.150E-04 -.891E-04
   0.397E+00 0.230E+00 -.867E+03   -.443E+00 -.257E+00 0.867E+03   0.471E-01 0.272E-01 0.354E+00   -.179E-04 0.210E-04 -.571E-04
   -.441E+01 0.279E+01 -.865E+03   0.441E+01 -.278E+01 0.865E+03   -.150E-01 0.293E-02 0.260E+00   -.382E-04 0.257E-04 -.126E-03
   -.801E+01 -.462E+01 -.855E+03   0.765E+01 0.442E+01 0.855E+03   0.292E+00 0.169E+00 -.185E+00   0.308E-04 -.272E-04 -.160E-03
   0.211E+00 -.522E+01 -.865E+03   -.204E+00 0.521E+01 0.865E+03   -.499E-02 -.144E-01 0.260E+00   -.303E-05 -.431E-05 -.127E-03
   0.732E+01 0.422E+01 -.861E+03   -.728E+01 -.420E+01 0.860E+03   -.375E-01 -.217E-01 0.137E+00   -.770E-05 -.101E-04 -.925E-04
   0.187E+01 -.178E+01 -.866E+03   -.184E+01 0.181E+01 0.866E+03   -.184E-01 -.345E-01 0.297E+00   -.404E-04 0.892E-05 -.756E-04
   -.608E+00 0.251E+01 -.866E+03   0.645E+00 -.250E+01 0.866E+03   -.391E-01 0.129E-02 0.297E+00   0.209E-04 -.145E-04 -.930E-04
   -.115E+01 0.460E+00 0.995E+03   0.117E+01 -.441E+00 -.995E+03   -.203E-01 -.153E-01 -.195E+00   -.221E-05 0.110E-04 -.805E-05
   -.177E+00 -.123E+01 0.995E+03   0.204E+00 0.123E+01 -.995E+03   -.234E-01 -.997E-02 -.194E+00   0.534E-04 -.655E-05 -.454E-04
   -.163E+00 -.942E-01 0.993E+03   0.170E+00 0.979E-01 -.993E+03   0.667E-03 0.384E-03 -.267E+00   -.104E-04 0.189E-04 -.277E-04
   0.362E+00 0.179E+00 0.994E+03   -.369E+00 -.179E+00 -.994E+03   0.469E-03 -.396E-02 -.256E+00   -.360E-04 0.412E-06 -.201E-04
   -.601E+00 -.347E+00 0.994E+03   0.602E+00 0.347E+00 -.993E+03   0.260E-01 0.150E-01 -.313E+00   -.434E-04 -.103E-04 -.216E-04
   0.336E+00 0.224E+00 0.994E+03   -.340E+00 -.230E+00 -.994E+03   -.319E-02 0.236E-02 -.256E+00   -.128E-04 -.435E-04 -.397E-04
   0.790E+00 0.456E+00 0.996E+03   -.802E+00 -.463E+00 -.996E+03   0.181E-01 0.104E-01 -.185E+00   0.382E-04 0.432E-05 -.558E-04
   0.772E+00 -.646E+00 0.994E+03   -.806E+00 0.662E+00 -.994E+03   0.280E-02 0.745E-03 -.255E+00   -.100E-04 0.134E-04 -.572E-04
   -.174E+00 0.992E+00 0.994E+03   0.170E+00 -.103E+01 -.994E+03   0.207E-02 0.202E-02 -.254E+00   0.233E-04 0.121E-04 -.391E-04
   0.733E-01 0.163E+00 0.285E+04   -.691E-01 -.169E+00 -.285E+04   -.280E-02 0.771E-02 -.107E+01   0.102E-04 -.892E-05 0.529E-04
   0.178E+00 -.181E-01 0.285E+04   -.181E+00 0.247E-01 -.285E+04   0.522E-02 -.619E-02 -.107E+01   0.113E-04 0.136E-04 0.381E-04
   -.404E-03 -.217E-03 0.285E+04   -.124E-01 -.718E-02 -.285E+04   0.146E-01 0.850E-02 -.102E+01   -.555E-05 0.442E-05 0.590E-04
   -.107E+00 0.130E+00 0.285E+04   0.108E+00 -.131E+00 -.285E+04   -.360E-02 -.109E-02 -.107E+01   -.253E-04 0.550E-05 0.799E-04
   -.691E-01 -.399E-01 0.285E+04   0.527E-01 0.305E-01 -.285E+04   0.149E-01 0.864E-02 -.102E+01   0.460E-05 0.398E-05 0.831E-04
   0.596E-01 -.158E+00 0.285E+04   -.593E-01 0.159E+00 -.285E+04   -.281E-02 -.247E-02 -.107E+01   0.177E-06 -.213E-04 0.758E-04
   0.330E-01 0.191E-01 0.285E+04   -.392E-01 -.226E-01 -.285E+04   0.721E-02 0.423E-02 -.104E+01   0.151E-04 -.779E-05 0.650E-04
   -.110E+00 -.144E-02 0.285E+04   0.128E+00 0.879E-02 -.285E+04   -.188E-01 -.489E-02 -.105E+01   -.160E-04 0.171E-04 0.843E-04
   -.560E-01 -.942E-01 0.285E+04   0.717E-01 0.107E+00 -.285E+04   -.137E-01 -.137E-01 -.105E+01   0.528E-05 -.662E-05 0.812E-04
   -.175E+01 -.101E+01 -.117E+04   0.213E+01 0.123E+01 0.118E+04   -.386E+00 -.222E+00 -.152E+01   -.455E-05 -.128E-05 0.162E-05
   -.436E+02 -.252E+02 -.296E+03   0.485E+02 0.280E+02 0.296E+03   -.488E+01 -.283E+01 -.370E+00   -.494E-06 -.401E-06 0.180E-06
   0.366E+02 -.274E+02 -.289E+03   -.408E+02 0.304E+02 0.292E+03   0.422E+01 -.303E+01 -.243E+01   -.115E-05 0.111E-05 -.343E-05
   -.549E+01 0.454E+02 -.289E+03   0.601E+01 -.506E+02 0.292E+03   -.519E+00 0.517E+01 -.243E+01   0.166E-06 -.103E-05 -.309E-05
   0.225E+02 0.130E+02 -.333E+03   -.233E+02 -.135E+02 0.334E+03   0.810E+00 0.467E+00 -.101E+01   -.253E-05 -.112E-05 0.945E-06
 -----------------------------------------------------------------------------------------------
   0.141E+01 0.815E+00 0.491E+01   0.224E-12 -.107E-13 -.156E-10   -.141E+01 -.815E+00 -.489E+01   -.696E-05 -.253E-05 -.949E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.137636     -0.215551     -0.029099
     -1.25720      2.17753      0.00000        -0.255420     -0.011442     -0.029126
     -2.51440      4.35506      0.00000        -0.014516     -0.008413      0.001485
      2.51440      0.00000      0.00000         0.182465     -0.205947     -0.156946
      1.25720      2.17753      0.00000         0.098067      0.056576      0.950674
     -0.00000      4.35506      0.00000        -0.087103      0.260904     -0.156870
      5.02879      0.00000      0.00000        -0.057249     -0.033091      0.011852
      3.77159      2.17753      0.00000         0.197438      0.008352     -0.162050
      2.51440      4.35506      0.00000         0.105978      0.166774     -0.162086
      1.25720      0.72584     17.08710         0.028063     -0.008492     -0.171860
      0.00000      2.90337     17.08710         0.006688      0.028546     -0.171935
     -1.25720      5.08091     17.08710         0.000782      0.000454      0.019174
      3.77159      0.72584     17.08710        -0.016466      0.012182     -0.009377
      2.51440      2.90337     17.08710        -0.065995     -0.038109      0.013627
      1.25720      5.08091     17.08710         0.002318     -0.020359     -0.009406
      6.28599      0.72584     17.08710         0.002872      0.001654     -0.074617
      5.02879      2.90337     17.08710         0.010040     -0.007145      0.020287
      3.77159      5.08091     17.08710        -0.001161      0.012248      0.020210
      2.51440      1.45169     15.03320         0.000637      0.003981      0.025646
      1.25720      3.62922     15.03320         0.003795     -0.001470      0.025658
     -0.00000      5.80675     15.03320         0.007025      0.004045     -0.001313
      5.02879      1.45169     15.03320        -0.006792     -0.004023      0.001021
      3.77159      3.62922     15.03320         0.026759      0.015432     -0.029073
      2.51440      5.80675     15.03320        -0.006858     -0.003896      0.001005
      0.00000      1.45169     15.03320         0.006217      0.003562      0.035776
     -1.25720      3.62922     15.03320        -0.030751      0.016044     -0.008342
     -2.51440      5.80675     15.03320        -0.001464     -0.034694     -0.008323
      0.00000      0.00000     13.00000         0.001457      0.001762      0.003766
     -1.25720      2.17753     13.00000         0.002192      0.000470      0.003752
     -2.51440      4.35506     13.00000         0.001819      0.001116     -0.000603
      2.51440      0.00000     13.00000        -0.002205     -0.001623      0.004152
      1.25720      2.17753     13.00000        -0.001409     -0.000776      0.007298
     -0.00000      4.35506     13.00000        -0.002560     -0.001003      0.004145
      5.02879      0.00000     13.00000         0.000987      0.000641      0.009281
      3.77159      2.17753     13.00000        -0.000113      0.002482      0.011469
      2.51440      4.35506     13.00000         0.002039     -0.001250      0.011469
      1.17235      2.12838      2.17607        -0.000290     -0.000164     -0.000258
      2.12037      2.67709      2.24075        -0.000118     -0.000087     -0.000662
      0.36099      2.70422      2.63474        -0.000168      0.000123     -0.000100
      1.26761      1.13770      2.63404        -0.000019     -0.000193     -0.000101
      0.20060      1.56742      1.02751         0.000653      0.000376      0.000403
 -----------------------------------------------------------------------------------
    total drift:                               -0.000450     -0.000141      0.018912


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -91.77599597 eV

  energy  without entropy=      -89.49820917  energy(sigma->0) =      -90.63710257
 


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


    POTLOK:  cpu time   15.65: real time   15.64


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


 stress matrix after NEB project (eV)
    -12.32312     -0.03445      0.06140
     -0.03445    -12.28735      0.03604
      0.06140      0.03604     -1.98858
  FORCES: max atom, RMS     0.000854    0.000189
  FORCE total and by dimension    0.001212    0.000662
  Stress total and by dimension   17.515855   12.323119
     LOOP+:  cpu time 2203.25: real time 2205.98
    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):     2219.249
                            User time (sec):     2214.415
                          System time (sec):        4.834
                         Elapsed time (sec):     2222.856
  
                   Maximum memory used (kb):      507980.
                   Average memory used (kb):           0.
  
                          Minor page faults:       788929
                          Major page faults:            7
                 Voluntary context switches:          899
