 vasp.5.3.5 31Mar14 (build Oct 06 2014 10:04:39) complex                        
  
 executed on erc2-20140120-mkl_sc date 2017.04.20  21:10:54
 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.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 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    0.09: real time    0.09


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


    POTLOK:  cpu time    0.51: real time    0.51
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   29.07: real time   29.06
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   29.61: real time   29.63

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) : 0.2382401E+04  (-0.1314950E+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   =   -133573.20393637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.90413870
  PAW double counting   =     39972.82199255   -42431.97547727
  entropy T*S    EENTRO =        -0.52866084
  eigenvalues    EBANDS =      2296.02462680
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      2382.40074281 eV

  energy without entropy =     2382.92940365  energy(sigma->0) =     2382.66507323


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




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


     EDDAV:  cpu time   28.57: real time   28.55
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   28.57: real time   28.59

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) :-0.2346600E+04  (-0.2217692E+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   =   -133573.20393637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.90413870
  PAW double counting   =     39972.82199255   -42431.97547727
  entropy T*S    EENTRO =        -1.14627901
  eigenvalues    EBANDS =       -49.95803639
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =        35.80046144 eV

  energy without entropy =       36.94674045  energy(sigma->0) =       36.37360095


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




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


     EDDAV:  cpu time   29.58: real time   29.56
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   29.59: real time   29.61

 eigenvalue-minimisations  : 10084
 total energy-change (2. order) :-0.2229723E+03  (-0.1947106E+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   =   -133573.20393637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.90413870
  PAW double counting   =     39972.82199255   -42431.97547727
  entropy T*S    EENTRO =        -2.30480284
  eigenvalues    EBANDS =      -271.77185662
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -187.17188261 eV

  energy without entropy =     -184.86707977  energy(sigma->0) =     -186.01948119


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




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


     EDDAV:  cpu time   29.98: real time   29.96
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   30.00: real time   30.01

 eigenvalue-minimisations  : 10640
 total energy-change (2. order) :-0.1057596E+02  (-0.1027500E+02)
 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   =   -133573.20393637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.90413870
  PAW double counting   =     39972.82199255   -42431.97547727
  entropy T*S    EENTRO =        -2.30328018
  eigenvalues    EBANDS =      -282.34933948
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -197.74784282 eV

  energy without entropy =     -195.44456264  energy(sigma->0) =     -196.59620273


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




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


     EDDAV:  cpu time   33.92: real time   33.89
       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   35.21: real time   35.25

 eigenvalue-minimisations  : 12520
 total energy-change (2. order) :-0.3510522E+00  (-0.3505291E+00)
 number of electron     368.0000048 magnetization      38.6533765
 augmentation part      222.4043618 magnetization      34.3338788

 Broyden mixing:
  rms(total) = 0.16021E+01    rms(broyden)= 0.16008E+01
  rms(prec ) = 0.16078E+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   =   -133573.20393637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.90413870
  PAW double counting   =     39972.82199255   -42431.97547727
  entropy T*S    EENTRO =        -2.30311422
  eigenvalues    EBANDS =      -282.70055766
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -198.09889503 eV

  energy without entropy =     -195.79578081  energy(sigma->0) =     -196.94733792


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




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


    POTLOK:  cpu time    0.46: real time    0.46
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.62: real time    3.62
  RMM-DIIS:  cpu time   21.08: real time   21.06
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.97: real time   27.09

 eigenvalue-minimisations  :  9817
 total energy-change (2. order) : 0.6743139E+01  (-0.1879679E+01)
 number of electron     368.0000036 magnetization      37.6681674
 augmentation part      223.4412242 magnetization      32.7923026

 Broyden mixing:
  rms(total) = 0.14785E+01    rms(broyden)= 0.14776E+01
  rms(prec ) = 0.17169E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6077
  0.6077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133571.96801274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1135.22739206
  PAW double counting   =     40029.76787575   -42488.45423751
  entropy T*S    EENTRO =        -2.30031069
  eigenvalues    EBANDS =      -284.98652199
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -191.35575587 eV

  energy without entropy =     -189.05544518  energy(sigma->0) =     -190.20560053


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.62: real time    3.62
  RMM-DIIS:  cpu time   21.97: real time   21.95
    ORTHCH:  cpu time    0.51: real time    0.51
       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   27.90: real time   27.92

 eigenvalue-minimisations  : 10183
 total energy-change (2. order) :-0.1354634E+02  (-0.1089388E+01)
 number of electron     368.0000042 magnetization      37.2654694
 augmentation part      222.2334063 magnetization      31.9830723

 Broyden mixing:
  rms(total) = 0.49721E+01    rms(broyden)= 0.49715E+01
  rms(prec ) = 0.66501E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3588
  0.6485  0.0691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133605.70122101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1133.51012857
  PAW double counting   =     40067.83427535   -42530.71839790
  entropy T*S    EENTRO =        -1.71264145
  eigenvalues    EBANDS =      -259.47229516
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -204.90209236 eV

  energy without entropy =     -203.18945092  energy(sigma->0) =     -204.04577164


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




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


    POTLOK:  cpu time    0.48: real time    0.47
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.58: real time    3.57
  RMM-DIIS:  cpu time   21.64: real time   21.63
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.52: real time   27.56

 eigenvalue-minimisations  : 10109
 total energy-change (2. order) : 0.6886346E+01  (-0.3216231E+00)
 number of electron     368.0000058 magnetization      36.7022829
 augmentation part      222.4387076 magnetization      31.4157559

 Broyden mixing:
  rms(total) = 0.27808E+01    rms(broyden)= 0.27798E+01
  rms(prec ) = 0.33166E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3098
  0.6949  0.1770  0.0576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133621.56502238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1133.53804925
  PAW double counting   =     40079.00150267   -42542.83458933
  entropy T*S    EENTRO =        -2.09884396
  eigenvalues    EBANDS =      -235.41490184
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -198.01574636 eV

  energy without entropy =     -195.91690240  energy(sigma->0) =     -196.96632438


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   21.45: real time   21.44
    ORTHCH:  cpu time    0.51: real time    0.51
       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   27.26: real time   27.29

 eigenvalue-minimisations  :  9985
 total energy-change (2. order) : 0.1282204E+01  (-0.3096924E+00)
 number of electron     368.0000036 magnetization      36.3301166
 augmentation part      222.7045307 magnetization      31.1808787

 Broyden mixing:
  rms(total) = 0.15545E+01    rms(broyden)= 0.15540E+01
  rms(prec ) = 0.17661E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2883
  0.7222  0.2331  0.1435  0.0543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133613.12216398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1132.64401519
  PAW double counting   =     40085.62385140   -42549.99163939
  entropy T*S    EENTRO =        -2.28772856
  eigenvalues    EBANDS =      -240.95793634
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -196.73354243 eV

  energy without entropy =     -194.44581387  energy(sigma->0) =     -195.58967815


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.64: real time    3.64
  RMM-DIIS:  cpu time   21.37: real time   21.35
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.31: real time   27.34

 eigenvalue-minimisations  :  9951
 total energy-change (2. order) :-0.2642831E+00  (-0.1232153E+00)
 number of electron     368.0000040 magnetization      35.3992101
 augmentation part      222.7098393 magnetization      30.3830884

 Broyden mixing:
  rms(total) = 0.11020E+01    rms(broyden)= 0.11018E+01
  rms(prec ) = 0.12611E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3253
  0.7998  0.4028  0.2725  0.0556  0.0957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133617.63119593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1131.88065362
  PAW double counting   =     40087.33060722   -42551.91132137
  entropy T*S    EENTRO =        -2.28713877
  eigenvalues    EBANDS =      -235.73748950
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -196.99782550 eV

  energy without entropy =     -194.71068673  energy(sigma->0) =     -195.85425611


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.46: real time    3.53
  RMM-DIIS:  cpu time   21.26: real time   21.24
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.01: real time   27.12

 eigenvalue-minimisations  :  9964
 total energy-change (2. order) :-0.1647773E+01  (-0.1136438E+00)
 number of electron     368.0000035 magnetization      34.6520925
 augmentation part      222.6405806 magnetization      29.8458388

 Broyden mixing:
  rms(total) = 0.15427E+01    rms(broyden)= 0.15425E+01
  rms(prec ) = 0.18007E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3285
  0.8820  0.5379  0.2812  0.0549  0.1075  0.1075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133623.41867206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1131.04118333
  PAW double counting   =     40084.38927097   -42549.16125368
  entropy T*S    EENTRO =        -2.26704126
  eigenvalues    EBANDS =      -230.58714479
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -198.64559825 eV

  energy without entropy =     -196.37855699  energy(sigma->0) =     -197.51207762


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.59: real time    3.59
  RMM-DIIS:  cpu time   21.21: real time   21.23
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.24
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.08: real time   27.14

 eigenvalue-minimisations  :  9956
 total energy-change (2. order) : 0.5661393E-02  (-0.7326795E-01)
 number of electron     368.0000035 magnetization      33.9665983
 augmentation part      222.6447390 magnetization      29.3309168

 Broyden mixing:
  rms(total) = 0.79504E+00    rms(broyden)= 0.79478E+00
  rms(prec ) = 0.89326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3349
  0.8863  0.5410  0.4105  0.2498  0.0551  0.1146  0.0873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133628.11570159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1130.73959536
  PAW double counting   =     40079.47154996   -42544.13555840
  entropy T*S    EENTRO =        -2.29170088
  eigenvalues    EBANDS =      -225.66618055
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -198.63993685 eV

  energy without entropy =     -196.34823598  energy(sigma->0) =     -197.49408642


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.40: real time    3.39
  RMM-DIIS:  cpu time   21.36: real time   21.34
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.03: real time   27.06

 eigenvalue-minimisations  :  9975
 total energy-change (2. order) :-0.9783234E+00  (-0.4709798E-01)
 number of electron     368.0000037 magnetization      30.9861310
 augmentation part      222.7026732 magnetization      26.4865454

 Broyden mixing:
  rms(total) = 0.97743E+00    rms(broyden)= 0.97732E+00
  rms(prec ) = 0.10994E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4592
  1.5281  0.9515  0.5483  0.2712  0.0551  0.1254  0.1054  0.0884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133628.12172323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1129.99452498
  PAW double counting   =     40071.70617231   -42535.88758263
  entropy T*S    EENTRO =        -2.28679103
  eigenvalues    EBANDS =      -226.38091986
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -199.61826022 eV

  energy without entropy =     -197.33146919  energy(sigma->0) =     -198.47486471


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.68: real time    3.68
  RMM-DIIS:  cpu time   20.93: real time   20.92
    ORTHCH:  cpu time    0.51: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.89: real time   26.94

 eigenvalue-minimisations  :  9812
 total energy-change (2. order) :-0.2243704E+01  (-0.1148270E+00)
 number of electron     368.0000034 magnetization      30.3416747
 augmentation part      223.0358181 magnetization      26.5281595

 Broyden mixing:
  rms(total) = 0.61523E+00    rms(broyden)= 0.61507E+00
  rms(prec ) = 0.67275E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4392
  1.6306  0.9491  0.5476  0.2719  0.1812  0.0551  0.1292  0.0964  0.0915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133624.49762368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.85891471
  PAW double counting   =     40037.04347184   -42499.33975845
  entropy T*S    EENTRO =        -2.31314397
  eigenvalues    EBANDS =      -231.97188346
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -201.86196378 eV

  energy without entropy =     -199.54881981  energy(sigma->0) =     -200.70539179


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   21.53: real time   21.51
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.29: real time   27.32

 eigenvalue-minimisations  : 10097
 total energy-change (2. order) :-0.7139414E+00  (-0.2785204E-01)
 number of electron     368.0000041 magnetization      28.1205454
 augmentation part      222.9347906 magnetization      24.4535073

 Broyden mixing:
  rms(total) = 0.57979E+00    rms(broyden)= 0.57967E+00
  rms(prec ) = 0.63351E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5144
  2.1871  0.8545  0.7889  0.5685  0.2702  0.0551  0.1278  0.0883  0.1021  0.1021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133629.81214616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.34773946
  PAW double counting   =     40034.32808039   -42497.10438675
  entropy T*S    EENTRO =        -2.27720910
  eigenvalues    EBANDS =      -226.41604227
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -202.57590519 eV

  energy without entropy =     -200.29869609  energy(sigma->0) =     -201.43730064


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.03
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   21.14: real time   21.13
    ORTHCH:  cpu time    0.51: real time    0.51
       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   26.97: real time   27.00

 eigenvalue-minimisations  :  9875
 total energy-change (2. order) :-0.2041705E+01  (-0.8920572E-01)
 number of electron     368.0000033 magnetization      27.2349505
 augmentation part      222.5502045 magnetization      24.1036378

 Broyden mixing:
  rms(total) = 0.77034E+00    rms(broyden)= 0.77024E+00
  rms(prec ) = 0.87675E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5227
  2.4739  0.9174  0.9174  0.5660  0.2668  0.0551  0.1442  0.1253  0.1045  0.0893
  0.0893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133636.84854807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1126.35689155
  PAW double counting   =     40026.95954312   -42492.07410861
  entropy T*S    EENTRO =        -2.30936440
  eigenvalues    EBANDS =      -218.06008258
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -204.61760975 eV

  energy without entropy =     -202.30824535  energy(sigma->0) =     -203.46292755


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.51: real time    3.56
  RMM-DIIS:  cpu time   21.62: real time   21.60
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.24
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.42: real time   27.49

 eigenvalue-minimisations  : 10125
 total energy-change (2. order) :-0.7372135E+00  (-0.3495232E-01)
 number of electron     368.0000042 magnetization      25.7959484
 augmentation part      222.4415146 magnetization      22.9073941

 Broyden mixing:
  rms(total) = 0.42009E+00    rms(broyden)= 0.41994E+00
  rms(prec ) = 0.47413E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  3.4670  1.0416  1.0416  0.6220  0.4571  0.2764  0.0551  0.1300  0.1125  0.1037
  0.0896  0.0884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133640.91223456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1125.77943665
  PAW double counting   =     40022.66250140   -42488.23130265
  entropy T*S    EENTRO =        -2.27641359
  eigenvalues    EBANDS =      -213.73486977
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -205.35482327 eV

  energy without entropy =     -203.07840969  energy(sigma->0) =     -204.21661648


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.03
    EDDIAG:  cpu time    3.56: real time    3.56
  RMM-DIIS:  cpu time   21.44: real time   21.43
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.27: real time   27.32

 eigenvalue-minimisations  :  9974
 total energy-change (2. order) :-0.1413921E+01  (-0.7514023E-01)
 number of electron     368.0000037 magnetization      25.2867027
 augmentation part      222.6995947 magnetization      22.8491945

 Broyden mixing:
  rms(total) = 0.57162E+00    rms(broyden)= 0.57152E+00
  rms(prec ) = 0.64752E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  3.8564  1.3207  0.9275  0.6376  0.5023  0.2744  0.0551  0.1316  0.1190  0.1042
  0.0982  0.0881  0.0849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133623.95771619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1124.54482975
  PAW double counting   =     40005.32008962   -42469.19570790
  entropy T*S    EENTRO =        -2.30306303
  eigenvalues    EBANDS =      -232.53523590
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -206.76874441 eV

  energy without entropy =     -204.46568138  energy(sigma->0) =     -205.61721289


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.50: real time    3.49
  RMM-DIIS:  cpu time   21.94: real time   21.92
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.71: real time   27.79

 eigenvalue-minimisations  : 10190
 total energy-change (2. order) :-0.5061140E+00  (-0.2895318E-01)
 number of electron     368.0000045 magnetization      24.8710748
 augmentation part      222.7385141 magnetization      22.6382412

 Broyden mixing:
  rms(total) = 0.20813E+00    rms(broyden)= 0.20785E+00
  rms(prec ) = 0.23648E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  4.2339  1.4513  0.8384  0.6459  0.6459  0.3668  0.2815  0.0551  0.1295  0.1175
  0.1013  0.0990  0.0881  0.0881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133620.80182370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1124.04794838
  PAW double counting   =     40000.27676298   -42463.58942833
  entropy T*S    EENTRO =        -2.26903328
  eigenvalues    EBANDS =      -236.29734371
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -207.27485842 eV

  energy without entropy =     -205.00582514  energy(sigma->0) =     -206.14034178


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.43
  RMM-DIIS:  cpu time   21.56: real time   21.55
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.27: real time   27.34

 eigenvalue-minimisations  : 10061
 total energy-change (2. order) :-0.5349112E+00  (-0.3568699E-01)
 number of electron     368.0000041 magnetization      24.4372077
 augmentation part      222.6996039 magnetization      22.4503086

 Broyden mixing:
  rms(total) = 0.41063E+00    rms(broyden)= 0.41055E+00
  rms(prec ) = 0.45415E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  4.4475  1.6889  0.8109  0.8109  0.7285  0.4381  0.2779  0.0551  0.1305  0.1224
  0.1087  0.1042  0.0897  0.0897  0.0766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133613.07544882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.80690904
  PAW double counting   =     39998.42312152   -42461.71527820
  entropy T*S    EENTRO =        -2.29000355
  eigenvalues    EBANDS =      -244.31712887
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -207.80976964 eV

  energy without entropy =     -205.51976609  energy(sigma->0) =     -206.66476786


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




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


    POTLOK:  cpu time    0.59: real time    0.59
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.54: real time    3.54
  RMM-DIIS:  cpu time   21.52: real time   21.51
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.46: real time   27.49

 eigenvalue-minimisations  : 10010
 total energy-change (2. order) :-0.3570093E+00  (-0.3075987E-01)
 number of electron     368.0000044 magnetization      24.2658220
 augmentation part      222.6265234 magnetization      22.5347119

 Broyden mixing:
  rms(total) = 0.24411E+00    rms(broyden)= 0.24398E+00
  rms(prec ) = 0.27101E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  4.6998  1.7806  0.8745  0.8745  0.7377  0.4580  0.2983  0.2798  0.0551  0.1298
  0.1215  0.1099  0.1024  0.0940  0.0873  0.0873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133607.26773352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.63873307
  PAW double counting   =     39997.50780766   -42460.95519178
  entropy T*S    EENTRO =        -2.27244335
  eigenvalues    EBANDS =      -250.17601025
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.16677893 eV

  energy without entropy =     -205.89433558  energy(sigma->0) =     -207.03055726


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.03
    EDDIAG:  cpu time    3.65: real time    3.65
  RMM-DIIS:  cpu time   21.76: real time   21.74
    ORTHCH:  cpu time    0.51: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.71: real time   27.74

 eigenvalue-minimisations  : 10183
 total energy-change (2. order) :-0.1732028E+00  (-0.9411709E-02)
 number of electron     368.0000044 magnetization      23.8008924
 augmentation part      222.6337668 magnetization      22.1855981

 Broyden mixing:
  rms(total) = 0.31526E+00    rms(broyden)= 0.31521E+00
  rms(prec ) = 0.36058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  5.5872  2.2530  1.0243  1.0243  0.9024  0.6309  0.4379  0.2776  0.0551  0.1304
  0.1272  0.1142  0.1035  0.0970  0.0893  0.0893  0.0825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133601.90260673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.53616229
  PAW double counting   =     39995.90412668   -42459.24527476
  entropy T*S    EENTRO =        -2.27890427
  eigenvalues    EBANDS =      -255.71154416
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.33998170 eV

  energy without entropy =     -206.06107743  energy(sigma->0) =     -207.20052957


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.51: real time    3.51
  RMM-DIIS:  cpu time   21.33: real time   21.31
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.15: real time   27.18

 eigenvalue-minimisations  :  9960
 total energy-change (2. order) :-0.2691434E+00  (-0.2901887E-01)
 number of electron     368.0000047 magnetization      23.6962266
 augmentation part      222.7481841 magnetization      22.3537593

 Broyden mixing:
  rms(total) = 0.15139E+00    rms(broyden)= 0.15127E+00
  rms(prec ) = 0.17849E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  5.9897  2.2048  1.0059  1.0059  0.9607  0.6436  0.4531  0.2784  0.2784  0.0551
  0.1299  0.1288  0.1136  0.1034  0.0959  0.0903  0.0890  0.0845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133586.38537356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.25138730
  PAW double counting   =     39989.66397038   -42452.40397353
  entropy T*S    EENTRO =        -2.26056563
  eigenvalues    EBANDS =      -271.83262926
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.60912506 eV

  energy without entropy =     -206.34855942  energy(sigma->0) =     -207.47884224


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.48: real time    3.55
  RMM-DIIS:  cpu time   22.06: real time   22.04
    ORTHCH:  cpu time    0.60: real time    0.60
       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   27.93: real time   28.03

 eigenvalue-minimisations  : 10274
 total energy-change (2. order) :-0.7745919E-01  (-0.3263573E-02)
 number of electron     368.0000047 magnetization      23.4116024
 augmentation part      222.7409234 magnetization      22.1102476

 Broyden mixing:
  rms(total) = 0.17466E+00    rms(broyden)= 0.17463E+00
  rms(prec ) = 0.20065E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  6.8085  1.9528  1.5305  1.0171  1.0171  0.7781  0.6077  0.4242  0.2780  0.0551
  0.1310  0.1281  0.1153  0.1043  0.1043  0.0947  0.0902  0.0889  0.0840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133584.20367988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.18929416
  PAW double counting   =     39989.48190285   -42452.27729029
  entropy T*S    EENTRO =        -2.25935817
  eigenvalues    EBANDS =      -273.97551217
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.68658425 eV

  energy without entropy =     -206.42722608  energy(sigma->0) =     -207.55690516


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.51: real time    3.50
  RMM-DIIS:  cpu time   21.31: real time   21.33
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.13: real time   27.18

 eigenvalue-minimisations  :  9957
 total energy-change (2. order) :-0.1447108E+00  (-0.5879775E-02)
 number of electron     368.0000048 magnetization      23.3647995
 augmentation part      222.6969451 magnetization      22.1381419

 Broyden mixing:
  rms(total) = 0.12514E+00    rms(broyden)= 0.12511E+00
  rms(prec ) = 0.14062E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  6.9474  1.7974  1.7974  1.0198  1.0198  0.7920  0.6094  0.4253  0.2780  0.1746
  0.0551  0.1304  0.1281  0.1143  0.1042  0.1007  0.0951  0.0893  0.0893  0.0840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133579.16272320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.08131318
  PAW double counting   =     39990.41552053   -42453.62967658
  entropy T*S    EENTRO =        -2.25244410
  eigenvalues    EBANDS =      -278.64134410
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.83129503 eV

  energy without entropy =     -206.57885093  energy(sigma->0) =     -207.70507298


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.44: real time    3.43
  RMM-DIIS:  cpu time   21.99: real time   21.97
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.71: real time   27.74

 eigenvalue-minimisations  : 10292
 total energy-change (2. order) :-0.2199582E-01  (-0.9107731E-03)
 number of electron     368.0000049 magnetization      23.2908459
 augmentation part      222.6948961 magnetization      22.0815632

 Broyden mixing:
  rms(total) = 0.84010E-01    rms(broyden)= 0.83994E-01
  rms(prec ) = 0.99566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  7.2073  2.0349  2.0349  0.9868  0.9868  0.8782  0.6455  0.6455  0.4256  0.2780
  0.0551  0.1311  0.1280  0.1183  0.1127  0.1037  0.0840  0.0987  0.0894  0.0894
  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133577.25506341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.05734506
  PAW double counting   =     39990.52020360   -42453.80237421
  entropy T*S    EENTRO =        -2.25262875
  eigenvalues    EBANDS =      -280.47883238
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.85329085 eV

  energy without entropy =     -206.60066210  energy(sigma->0) =     -207.72697648


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




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


    POTLOK:  cpu time    0.51: real time    0.51
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.45: real time    3.45
  RMM-DIIS:  cpu time   21.59: real time   21.58
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.32
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.35: real time   27.45

 eigenvalue-minimisations  :  9990
 total energy-change (2. order) :-0.6561139E-01  (-0.1098325E-02)
 number of electron     368.0000049 magnetization      23.2756967
 augmentation part      222.7153447 magnetization      22.1008554

 Broyden mixing:
  rms(total) = 0.10897E+00    rms(broyden)= 0.10896E+00
  rms(prec ) = 0.13614E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  7.2441  2.0964  2.0964  0.9757  0.9757  0.8990  0.6636  0.6522  0.4259  0.2780
  0.0551  0.1415  0.1294  0.1294  0.1170  0.1133  0.1032  0.0979  0.0839  0.0939
  0.0893  0.0893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133570.15243941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.97752767
  PAW double counting   =     39990.45310237   -42453.78700246
  entropy T*S    EENTRO =        -2.25144070
  eigenvalues    EBANDS =      -287.51670896
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.91890224 eV

  energy without entropy =     -206.66746154  energy(sigma->0) =     -207.79318189


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




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


    POTLOK:  cpu time    0.49: real time    0.48
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.43
  RMM-DIIS:  cpu time   21.91: real time   21.96
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.63: real time   27.71

 eigenvalue-minimisations  : 10286
 total energy-change (2. order) :-0.1509307E-01  (-0.2550915E-03)
 number of electron     368.0000049 magnetization      23.2376628
 augmentation part      222.7158021 magnetization      22.0708477

 Broyden mixing:
  rms(total) = 0.84233E-01    rms(broyden)= 0.84228E-01
  rms(prec ) = 0.10976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  7.3259  2.2382  2.2382  0.9847  0.9847  0.9996  0.8846  0.6781  0.5739  0.4207
  0.2780  0.0551  0.1310  0.1282  0.1226  0.1139  0.1050  0.1041  0.0840  0.0893
  0.0893  0.0973  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133568.48196838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.96087989
  PAW double counting   =     39990.60414017   -42453.96109500
  entropy T*S    EENTRO =        -2.25231048
  eigenvalues    EBANDS =      -289.16170076
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.93399532 eV

  energy without entropy =     -206.68168484  energy(sigma->0) =     -207.80784008


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.53: real time    3.53
  RMM-DIIS:  cpu time   21.42: real time   21.41
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.24: real time   27.28

 eigenvalue-minimisations  :  9993
 total energy-change (2. order) :-0.5540668E-01  (-0.4189562E-03)
 number of electron     368.0000048 magnetization      23.2195224
 augmentation part      222.7125085 magnetization      22.0690727

 Broyden mixing:
  rms(total) = 0.75861E-01    rms(broyden)= 0.75855E-01
  rms(prec ) = 0.88931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  7.3848  2.3124  2.3124  1.1860  1.0197  1.0197  0.8745  0.6793  0.5921  0.4217
  0.2780  0.0551  0.1317  0.1282  0.1282  0.1167  0.1127  0.1042  0.0840  0.1009
  0.0894  0.0894  0.0971  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133564.10263540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.90453983
  PAW double counting   =     39991.62358747   -42455.04114645
  entropy T*S    EENTRO =        -2.25323905
  eigenvalues    EBANDS =      -293.47856763
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.98940200 eV

  energy without entropy =     -206.73616294  energy(sigma->0) =     -207.86278247


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.48: real time    3.47
  RMM-DIIS:  cpu time   21.81: real time   21.80
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.58: real time   27.61

 eigenvalue-minimisations  : 10154
 total energy-change (2. order) :-0.2118437E-01  (-0.1749378E-03)
 number of electron     368.0000048 magnetization      23.1942753
 augmentation part      222.7106673 magnetization      22.0507392

 Broyden mixing:
  rms(total) = 0.24812E-01    rms(broyden)= 0.24800E-01
  rms(prec ) = 0.32254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  7.4456  2.3868  2.3868  1.2209  0.9864  0.9864  0.8579  0.7608  0.5794  0.5794
  0.4224  0.2780  0.0551  0.1312  0.1281  0.1249  0.1148  0.1100  0.1036  0.0840
  0.0893  0.0893  0.0995  0.0959  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133562.17397727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.88158695
  PAW double counting   =     39992.19210303   -42455.64060457
  entropy T*S    EENTRO =        -2.25416042
  eigenvalues    EBANDS =      -295.37359334
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.01058637 eV

  energy without entropy =     -206.75642595  energy(sigma->0) =     -207.88350616


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.46: real time    3.45
  RMM-DIIS:  cpu time   21.66: real time   21.64
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.42: real time   27.46

 eigenvalue-minimisations  : 10132
 total energy-change (2. order) :-0.2576248E-01  (-0.1083330E-03)
 number of electron     368.0000048 magnetization      23.1751572
 augmentation part      222.7101350 magnetization      22.0351817

 Broyden mixing:
  rms(total) = 0.39007E-01    rms(broyden)= 0.39001E-01
  rms(prec ) = 0.43366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  7.4782  2.4593  2.4593  1.2212  0.9606  0.9606  1.0046  0.8674  0.6338  0.6098
  0.4223  0.2780  0.0551  0.1306  0.1299  0.1259  0.1192  0.1109  0.1109  0.1030
  0.0840  0.0893  0.0893  0.0986  0.0951  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133560.06409441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.85007105
  PAW double counting   =     39993.12999674   -42456.59866450
  entropy T*S    EENTRO =        -2.25498066
  eigenvalues    EBANDS =      -297.45673630
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.03634884 eV

  energy without entropy =     -206.78136818  energy(sigma->0) =     -207.90885851


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.03
    EDDIAG:  cpu time    3.54: real time    3.53
  RMM-DIIS:  cpu time   21.82: real time   21.80
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.66: real time   27.69

 eigenvalue-minimisations  : 10189
 total energy-change (2. order) :-0.1504882E-01  (-0.6692416E-04)
 number of electron     368.0000048 magnetization      23.1501761
 augmentation part      222.7113542 magnetization      22.0117259

 Broyden mixing:
  rms(total) = 0.21026E-01    rms(broyden)= 0.21020E-01
  rms(prec ) = 0.27016E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  7.5131  2.4789  2.4789  1.3423  1.0680  0.9425  0.9425  0.8982  0.6677  0.6677
  0.5478  0.4223  0.2780  0.0551  0.1313  0.1268  0.1268  0.1154  0.1127  0.1041
  0.1041  0.0840  0.0893  0.0893  0.0980  0.0930  0.0952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133558.47938254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.82737970
  PAW double counting   =     39993.80619472   -42457.28350232
  entropy T*S    EENTRO =        -2.25510094
  eigenvalues    EBANDS =      -299.02504553
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.05139766 eV

  energy without entropy =     -206.79629672  energy(sigma->0) =     -207.92384719


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




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


    POTLOK:  cpu time    0.46: real time    0.46
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.56: real time    3.56
  RMM-DIIS:  cpu time   21.74: real time   21.72
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.58: real time   27.75

 eigenvalue-minimisations  : 10135
 total energy-change (2. order) :-0.1506254E-01  (-0.6958826E-04)
 number of electron     368.0000048 magnetization      23.1299096
 augmentation part      222.7135191 magnetization      21.9913491

 Broyden mixing:
  rms(total) = 0.29002E-01    rms(broyden)= 0.29000E-01
  rms(prec ) = 0.33456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  7.5376  2.5376  2.5376  1.4981  1.1676  1.0004  1.0004  0.9001  0.7810  0.6499
  0.5755  0.4223  0.2780  0.0551  0.1315  0.1270  0.1270  0.1242  0.1151  0.1103
  0.0840  0.1045  0.1026  0.0893  0.0893  0.0978  0.0931  0.0950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133556.31253734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.80085253
  PAW double counting   =     39994.75088475   -42458.23854497
  entropy T*S    EENTRO =        -2.25495696
  eigenvalues    EBANDS =      -301.17021745
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.06646020 eV

  energy without entropy =     -206.81150324  energy(sigma->0) =     -207.93898172


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   21.72: real time   21.70
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.44: real time   27.51

 eigenvalue-minimisations  : 10141
 total energy-change (2. order) :-0.9164009E-02  (-0.5630683E-04)
 number of electron     368.0000048 magnetization      23.1239780
 augmentation part      222.7155448 magnetization      21.9847231

 Broyden mixing:
  rms(total) = 0.11079E-01    rms(broyden)= 0.11074E-01
  rms(prec ) = 0.13239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  7.5517  2.6276  2.6276  1.6260  1.2162  1.0166  1.0166  0.8966  0.7912  0.6602
  0.5441  0.5146  0.4226  0.2780  0.0551  0.1313  0.1270  0.1270  0.1154  0.1132
  0.0840  0.1073  0.0893  0.0893  0.1038  0.1013  0.0978  0.0930  0.0948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133554.35438939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.78092796
  PAW double counting   =     39995.62686876   -42459.12049633
  entropy T*S    EENTRO =        -2.25524468
  eigenvalues    EBANDS =      -303.11134977
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.07562421 eV

  energy without entropy =     -206.82037953  energy(sigma->0) =     -207.94800187


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.48: real time    3.47
  RMM-DIIS:  cpu time   22.00: real time   21.98
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.33: real time    1.33
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.85: real time   27.88

 eigenvalue-minimisations  : 10228
 total energy-change (2. order) :-0.3811044E-02  (-0.2502458E-04)
 number of electron     368.0000048 magnetization      23.1178250
 augmentation part      222.7152798 magnetization      21.9774857

 Broyden mixing:
  rms(total) = 0.18077E-01    rms(broyden)= 0.18076E-01
  rms(prec ) = 0.19982E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8351
  7.5832  3.5654  2.2228  2.2228  1.3054  0.9846  0.9846  0.9195  0.9195  0.7725
  0.6391  0.5894  0.4224  0.2780  0.0551  0.1314  0.1269  0.1269  0.1214  0.1172
  0.1118  0.1067  0.1032  0.0840  0.0893  0.0893  0.0986  0.0928  0.0959  0.0945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133553.50455735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.77422190
  PAW double counting   =     39996.12173058   -42459.61309439
  entropy T*S    EENTRO =        -2.25517047
  eigenvalues    EBANDS =      -303.96062477
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.07943525 eV

  energy without entropy =     -206.82426478  energy(sigma->0) =     -207.95185002


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




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


    POTLOK:  cpu time    0.48: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.48: real time    3.47
  RMM-DIIS:  cpu time   21.62: real time   21.60
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   27.37: real time   27.40

 eigenvalue-minimisations  : 10049
 total energy-change (2. order) :-0.4482309E-02  (-0.2781930E-04)
 number of electron     368.0000048 magnetization      23.1176460
 augmentation part      222.7142425 magnetization      21.9761182

 Broyden mixing:
  rms(total) = 0.93649E-02    rms(broyden)= 0.93626E-02
  rms(prec ) = 0.11138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8234
  7.5838  3.7350  2.2462  2.2462  1.3089  0.9645  0.9645  0.9077  0.9077  0.7949
  0.6442  0.5893  0.4225  0.2780  0.2899  0.0551  0.1313  0.1276  0.1267  0.1218
  0.1142  0.1123  0.0840  0.1039  0.1039  0.0893  0.0893  0.0976  0.0969  0.0934
  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133552.30861723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76703110
  PAW double counting   =     39996.85410425   -42460.34034691
  entropy T*S    EENTRO =        -2.25499501
  eigenvalues    EBANDS =      -305.15915300
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08391756 eV

  energy without entropy =     -206.82892255  energy(sigma->0) =     -207.95642006


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.03
    EDDIAG:  cpu time    3.48: real time    3.48
  RMM-DIIS:  cpu time   22.16: real time   22.15
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   27.92: real time   27.95

 eigenvalue-minimisations  : 10330
 total energy-change (2. order) :-0.7903338E-03  (-0.4739229E-05)
 number of electron     368.0000048 magnetization      23.1167968
 augmentation part      222.7144837 magnetization      21.9758309

 Broyden mixing:
  rms(total) = 0.91345E-02    rms(broyden)= 0.91339E-02
  rms(prec ) = 0.10723E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8423
  7.5952  4.2159  2.3606  2.3606  0.9724  0.9724  1.1533  1.0579  0.9388  0.9388
  0.7171  0.6187  0.5987  0.4223  0.2780  0.0551  0.1313  0.1274  0.1268  0.1242
  0.1141  0.1141  0.0840  0.1076  0.1057  0.1032  0.0893  0.0893  0.0981  0.0959
  0.0929  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133551.98007828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76610135
  PAW double counting   =     39996.95945727   -42460.44095939
  entropy T*S    EENTRO =        -2.25501940
  eigenvalues    EBANDS =      -305.49226869
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08470789 eV

  energy without entropy =     -206.82968850  energy(sigma->0) =     -207.95719820


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.45: real time    3.45
  RMM-DIIS:  cpu time   21.50: real time   21.48
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.31: real time    1.30
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   27.30: real time   27.35

 eigenvalue-minimisations  : 10022
 total energy-change (2. order) :-0.1999171E-02  (-0.1168309E-04)
 number of electron     368.0000048 magnetization      23.1162554
 augmentation part      222.7149182 magnetization      21.9778308

 Broyden mixing:
  rms(total) = 0.42600E-02    rms(broyden)= 0.42582E-02
  rms(prec ) = 0.48753E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8317
  7.5987  4.3706  2.3831  2.3831  1.2035  0.9796  0.9796  1.0182  0.9528  0.9528
  0.7258  0.6207  0.5991  0.4223  0.2780  0.2301  0.0551  0.1313  0.1272  0.1272
  0.1239  0.1152  0.1126  0.0840  0.1059  0.1041  0.0893  0.0893  0.1014  0.0980
  0.0959  0.0931  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133551.00100397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76446581
  PAW double counting   =     39997.25449133   -42460.72218501
  entropy T*S    EENTRO =        -2.25493870
  eigenvalues    EBANDS =      -306.48559577
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08670707 eV

  energy without entropy =     -206.83176837  energy(sigma->0) =     -207.95923772


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.54: real time    3.54
  RMM-DIIS:  cpu time   22.03: real time   22.02
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   27.86: real time   28.28

 eigenvalue-minimisations  : 10292
 total energy-change (2. order) :-0.3915484E-03  (-0.2365865E-05)
 number of electron     368.0000048 magnetization      23.1143258
 augmentation part      222.7148420 magnetization      21.9761584

 Broyden mixing:
  rms(total) = 0.43815E-02    rms(broyden)= 0.43809E-02
  rms(prec ) = 0.49556E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8569
  7.6137  4.8973  2.4275  2.4275  1.3638  1.0173  1.0173  1.0763  1.0763  0.8791
  0.8791  0.6920  0.6169  0.5970  0.4223  0.2780  0.0551  0.1313  0.1273  0.1273
  0.1249  0.1148  0.1135  0.1113  0.0840  0.1047  0.1040  0.0893  0.0893  0.0985
  0.0971  0.0956  0.0930  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133550.79831125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76410789
  PAW double counting   =     39997.31523555   -42460.78187116
  entropy T*S    EENTRO =        -2.25495989
  eigenvalues    EBANDS =      -306.68935900
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08709861 eV

  energy without entropy =     -206.83213873  energy(sigma->0) =     -207.95961867


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.48: real time    3.48
  RMM-DIIS:  cpu time   22.12: real time   22.10
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   27.89: real time   27.92

 eigenvalue-minimisations  :  9971
 total energy-change (2. order) :-0.9602560E-03  (-0.8620631E-05)
 number of electron     368.0000048 magnetization      23.1137478
 augmentation part      222.7146549 magnetization      21.9757717

 Broyden mixing:
  rms(total) = 0.31997E-02    rms(broyden)= 0.31992E-02
  rms(prec ) = 0.37335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8458
  7.6156  5.0217  2.4374  2.4374  1.4375  1.0179  1.0179  1.0952  1.0952  0.8782
  0.8782  0.7003  0.6165  0.5975  0.4223  0.2780  0.2031  0.0551  0.1313  0.1276
  0.1262  0.1256  0.1159  0.1137  0.0840  0.1101  0.1040  0.1040  0.0893  0.0893
  0.0982  0.0982  0.0951  0.0929  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133550.20719022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76286925
  PAW double counting   =     39997.45727151   -42460.92149089
  entropy T*S    EENTRO =        -2.25484821
  eigenvalues    EBANDS =      -307.28272954
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08805887 eV

  energy without entropy =     -206.83321066  energy(sigma->0) =     -207.96063476


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    4.56: real time    4.56
  RMM-DIIS:  cpu time   22.08: real time   22.06
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   28.92: real time   28.96

 eigenvalue-minimisations  : 10307
 total energy-change (2. order) :-0.1547602E-03  (-0.1315702E-05)
 number of electron     368.0000048 magnetization      23.1113777
 augmentation part      222.7147734 magnetization      21.9735135

 Broyden mixing:
  rms(total) = 0.31765E-02    rms(broyden)= 0.31762E-02
  rms(prec ) = 0.37172E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8686
  7.6222  5.4282  2.5276  2.5276  1.6580  1.0052  1.0052  1.0901  1.0746  1.0746
  0.8893  0.8224  0.6684  0.6053  0.6053  0.4223  0.2780  0.0551  0.1313  0.1275
  0.1265  0.1258  0.1169  0.1141  0.1124  0.0840  0.1076  0.1050  0.1035  0.0893
  0.0893  0.0981  0.0972  0.0951  0.0931  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133550.06287097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76247814
  PAW double counting   =     39997.46910451   -42460.93283730
  entropy T*S    EENTRO =        -2.25482628
  eigenvalues    EBANDS =      -307.42732097
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08821363 eV

  energy without entropy =     -206.83338735  energy(sigma->0) =     -207.96080049


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




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


    POTLOK:  cpu time    0.49: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.55: real time    3.55
  RMM-DIIS:  cpu time   21.29: real time   21.28
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   27.15: real time   27.18

 eigenvalue-minimisations  :  9936
 total energy-change (2. order) :-0.3531394E-03  (-0.5244155E-05)
 number of electron     368.0000048 magnetization      23.1107276
 augmentation part      222.7151783 magnetization      21.9734938

 Broyden mixing:
  rms(total) = 0.33719E-02    rms(broyden)= 0.33714E-02
  rms(prec ) = 0.37515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8621
  7.6248  5.6086  2.5410  2.5410  1.8718  1.0041  1.0041  1.1260  1.0777  1.0777
  0.8696  0.8696  0.6768  0.6058  0.6058  0.4223  0.2780  0.0551  0.1333  0.1311
  0.1284  0.1272  0.1249  0.1154  0.1154  0.1119  0.0840  0.1059  0.1033  0.1033
  0.0893  0.0893  0.0977  0.0977  0.0949  0.0928  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133549.54820556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76122176
  PAW double counting   =     39997.46569449   -42460.93043250
  entropy T*S    EENTRO =        -2.25481676
  eigenvalues    EBANDS =      -307.94008744
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08856677 eV

  energy without entropy =     -206.83375001  energy(sigma->0) =     -207.96115839


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




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


    POTLOK:  cpu time    0.48: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.47: real time    3.53
  RMM-DIIS:  cpu time   21.90: real time   21.89
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   27.68: real time   27.78

 eigenvalue-minimisations  : 10269
 total energy-change (2. order) :-0.5369355E-04  (-0.8853743E-06)
 number of electron     368.0000048 magnetization      23.1098060
 augmentation part      222.7152316 magnetization      21.9726353

 Broyden mixing:
  rms(total) = 0.11783E-02    rms(broyden)= 0.11777E-02
  rms(prec ) = 0.13583E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8800
  7.6481  5.9303  2.7140  2.2995  2.2995  1.1948  1.1948  1.0154  1.0154  0.9856
  0.9856  0.8377  0.7177  0.6473  0.5918  0.5918  0.4223  0.2780  0.0551  0.1313
  0.1277  0.1263  0.1263  0.1213  0.1150  0.1134  0.1100  0.0840  0.1046  0.1039
  0.0893  0.0893  0.0991  0.0977  0.0967  0.0929  0.0932  0.0947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133549.41712208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76089326
  PAW double counting   =     39997.45905306   -42460.92484590
  entropy T*S    EENTRO =        -2.25481759
  eigenvalues    EBANDS =      -308.06984047
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08862046 eV

  energy without entropy =     -206.83380288  energy(sigma->0) =     -207.96121167


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   21.56: real time   21.55
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   27.35: real time   27.35

 eigenvalue-minimisations  : 10064
 total energy-change (2. order) :-0.6335908E-04  (-0.9053396E-06)
 number of electron     368.0000048 magnetization      23.1094503
 augmentation part      222.7150068 magnetization      21.9719960

 Broyden mixing:
  rms(total) = 0.21822E-02    rms(broyden)= 0.21820E-02
  rms(prec ) = 0.24077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8785
  7.6646  6.1370  2.7964  2.3794  2.3794  1.2667  1.2667  1.0158  1.0158  0.9853
  0.9853  0.8048  0.8048  0.6630  0.6011  0.6011  0.4223  0.2780  0.0551  0.1313
  0.1275  0.1270  0.1270  0.1224  0.1211  0.1163  0.1133  0.0840  0.1091  0.1040
  0.1040  0.0893  0.0893  0.0985  0.0985  0.0957  0.0930  0.0930  0.0943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133549.27565532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76058299
  PAW double counting   =     39997.43108574   -42460.90142524
  entropy T*S    EENTRO =        -2.25484318
  eigenvalues    EBANDS =      -308.20648805
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08868382 eV

  energy without entropy =     -206.83384064  energy(sigma->0) =     -207.96126223


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.65: real time    3.65
  RMM-DIIS:  cpu time   21.86: real time   21.85
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   27.82: real time   27.89

 eigenvalue-minimisations  : 10212
 total energy-change (2. order) :-0.1984977E-04  (-0.3333453E-06)
 number of electron     368.0000048 magnetization      23.1096166
 augmentation part      222.7148889 magnetization      21.9720141

 Broyden mixing:
  rms(total) = 0.68626E-03    rms(broyden)= 0.68590E-03
  rms(prec ) = 0.80027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8822
  7.6722  6.3068  2.7636  2.7636  2.2008  1.3143  1.3143  1.0135  1.0135  0.9531
  0.9531  0.8772  0.8031  0.6932  0.6036  0.6036  0.5572  0.4223  0.2780  0.0551
  0.1313  0.1276  0.1271  0.1262  0.1237  0.0840  0.1153  0.1139  0.1111  0.1076
  0.1049  0.1036  0.0893  0.0893  0.0983  0.0976  0.0961  0.0929  0.0933  0.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133549.20410678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76043878
  PAW double counting   =     39997.41517832   -42460.88759947
  entropy T*S    EENTRO =        -2.25485985
  eigenvalues    EBANDS =      -308.27581392
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08870367 eV

  energy without entropy =     -206.83384383  energy(sigma->0) =     -207.96127375


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.58: real time    3.58
  RMM-DIIS:  cpu time   21.86: real time   21.84
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   27.75: real time   27.78

 eigenvalue-minimisations  : 10190
 total energy-change (2. order) :-0.1521506E-04  (-0.1776026E-06)
 number of electron     368.0000048 magnetization      23.1097501
 augmentation part      222.7149857 magnetization      21.9721470

 Broyden mixing:
  rms(total) = 0.15898E-02    rms(broyden)= 0.15897E-02
  rms(prec ) = 0.17724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8909
  7.6967  6.5507  2.9947  2.9947  1.9891  1.3895  1.3895  1.0105  1.0105  1.1124
  1.0052  1.0052  0.7682  0.7682  0.6483  0.6013  0.6013  0.4223  0.2780  0.0551
  0.1313  0.1276  0.1276  0.1262  0.1241  0.0840  0.1161  0.1122  0.1122  0.1123
  0.0893  0.0893  0.1052  0.1036  0.1013  0.0981  0.0981  0.0954  0.0929  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   =   -133549.12212275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76028526
  PAW double counting   =     39997.39603690   -42460.86843387
  entropy T*S    EENTRO =        -2.25488318
  eigenvalues    EBANDS =      -308.35766048
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08871889 eV

  energy without entropy =     -206.83383570  energy(sigma->0) =     -207.96127730


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.53: real time    3.53
  RMM-DIIS:  cpu time   21.89: real time   21.87
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   27.72: real time   27.78

 eigenvalue-minimisations  : 10066
 total energy-change (2. order) :-0.7858376E-05  (-0.1614244E-06)
 number of electron     368.0000048 magnetization      23.1098296
 augmentation part      222.7150806 magnetization      21.9722501

 Broyden mixing:
  rms(total) = 0.42355E-03    rms(broyden)= 0.42326E-03
  rms(prec ) = 0.51461E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8989
  7.7038  6.6842  3.2493  2.9345  2.0136  1.6262  1.3232  1.0114  1.0114  1.1063
  1.0324  1.0324  0.7927  0.7927  0.6706  0.6064  0.5925  0.5849  0.4223  0.2780
  0.0551  0.1313  0.1275  0.1272  0.1265  0.1243  0.1154  0.1149  0.1129  0.0840
  0.1091  0.1047  0.1037  0.0893  0.0893  0.0991  0.0976  0.0971  0.0950  0.0929
  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   =   -133549.03855642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76014829
  PAW double counting   =     39997.37721205   -42460.84947557
  entropy T*S    EENTRO =        -2.25488057
  eigenvalues    EBANDS =      -308.44123377
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08872675 eV

  energy without entropy =     -206.83384618  energy(sigma->0) =     -207.96128646


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.45: real time    3.44
  RMM-DIIS:  cpu time   21.65: real time   21.63
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   27.42: real time   27.44

 eigenvalue-minimisations  : 10032
 total energy-change (2. order) :-0.1014580E-04  (-0.1005359E-06)
 number of electron     368.0000048 magnetization      23.1098717
 augmentation part      222.7149782 magnetization      21.9721887

 Broyden mixing:
  rms(total) = 0.78081E-03    rms(broyden)= 0.78075E-03
  rms(prec ) = 0.86533E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8987
  7.7146  6.7939  3.6186  2.7593  2.0874  1.8506  1.0120  1.0120  1.1615  1.1615
  1.0499  1.0499  0.9164  0.7662  0.7479  0.6377  0.5994  0.5994  0.4223  0.2780
  0.0551  0.1313  0.1275  0.1275  0.1260  0.1255  0.1220  0.1158  0.1136  0.1136
  0.0840  0.1090  0.1048  0.1036  0.0893  0.0893  0.0991  0.0977  0.0970  0.0949
  0.0929  0.0931  0.0938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.99055856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76015858
  PAW double counting   =     39997.36813596   -42460.84087243
  entropy T*S    EENTRO =        -2.25487734
  eigenvalues    EBANDS =      -308.48878235
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08873689 eV

  energy without entropy =     -206.83385956  energy(sigma->0) =     -207.96129822


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.51: real time    3.51
  RMM-DIIS:  cpu time   21.51: real time   21.50
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   27.36: real time   27.39

 eigenvalue-minimisations  : 10045
 total energy-change (2. order) :-0.3903144E-05  (-0.5260304E-07)
 number of electron     368.0000048 magnetization      23.1099346
 augmentation part      222.7149160 magnetization      21.9721972

 Broyden mixing:
  rms(total) = 0.26725E-03    rms(broyden)= 0.26713E-03
  rms(prec ) = 0.31311E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8908
  7.7185  6.8256  3.6986  2.7463  2.0112  2.0112  1.0126  1.0126  1.1744  1.1744
  1.0386  1.0386  0.9179  0.7687  0.7687  0.6414  0.6013  0.6013  0.4223  0.2780
  0.3345  0.0551  0.1313  0.1277  0.1270  0.1265  0.1243  0.0840  0.1167  0.1144
  0.1144  0.1116  0.1090  0.1047  0.1037  0.0893  0.0893  0.0990  0.0973  0.0973
  0.0950  0.0929  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   =   -133548.96059882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76016553
  PAW double counting   =     39997.36386125   -42460.83680579
  entropy T*S    EENTRO =        -2.25487255
  eigenvalues    EBANDS =      -308.51854966
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08874079 eV

  energy without entropy =     -206.83386824  energy(sigma->0) =     -207.96130452


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   21.58: real time   21.57
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   27.40: real time   27.42

 eigenvalue-minimisations  : 10059
 total energy-change (2. order) :-0.3298177E-05  (-0.1898642E-07)
 number of electron     368.0000048 magnetization      23.1101550
 augmentation part      222.7149258 magnetization      21.9724089

 Broyden mixing:
  rms(total) = 0.44344E-03    rms(broyden)= 0.44340E-03
  rms(prec ) = 0.49596E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8914
  7.5296  6.9126  3.9113  2.6026  2.1470  1.8765  1.2746  1.0998  1.0998  0.9882
  0.8518  0.7686  0.6580  0.6243  0.5573  0.1927  0.0666  0.1391  0.1258  0.1258
  0.1274  0.1274  0.1253  0.1236  0.1157  0.1152  0.1125  0.0872  0.1038  0.1038
  0.1047  0.0901  0.1011  0.0989  0.0975  0.0955  0.0955  0.0937  0.0927  0.0929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.93898227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76013678
  PAW double counting   =     39997.36402731   -42460.83666301
  entropy T*S    EENTRO =        -2.25486975
  eigenvalues    EBANDS =      -308.54045240
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08874409 eV

  energy without entropy =     -206.83387434  energy(sigma->0) =     -207.96130922


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




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


    POTLOK:  cpu time    0.49: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    4.96: real time    4.96
  RMM-DIIS:  cpu time   22.99: real time   22.97
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   30.29: real time   30.30

 eigenvalue-minimisations  :  9794
 total energy-change (2. order) :-0.6266877E-05  (-0.5367686E-07)
 number of electron     368.0000048 magnetization      23.1101615
 augmentation part      222.7149988 magnetization      21.9723967

 Broyden mixing:
  rms(total) = 0.15322E-03    rms(broyden)= 0.15314E-03
  rms(prec ) = 0.19239E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8942
  7.5583  6.9496  4.0463  2.5520  2.1339  2.1339  1.3152  1.1256  1.1256  0.9828
  0.8674  0.7930  0.6618  0.6226  0.5877  0.4666  0.1781  0.0665  0.1383  0.1258
  0.1258  0.1278  0.1264  0.1253  0.1241  0.1155  0.1155  0.1128  0.0874  0.1041
  0.1041  0.1048  0.0902  0.0955  0.0955  0.0927  0.0929  0.0936  0.0979  0.0989
  0.1003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.89342042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76004382
  PAW double counting   =     39997.36529114   -42460.83681009
  entropy T*S    EENTRO =        -2.25486356
  eigenvalues    EBANDS =      -308.58705049
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08875036 eV

  energy without entropy =     -206.83388680  energy(sigma->0) =     -207.96131858


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.03
    EDDIAG:  cpu time    3.45: real time    3.45
  RMM-DIIS:  cpu time   20.43: real time   20.41
    ORTHCH:  cpu time    0.50: real time    0.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   26.24: real time   26.33

 eigenvalue-minimisations  :  9394
 total energy-change (2. order) :-0.5873306E-05  (-0.2284527E-07)
 number of electron     368.0000048 magnetization      23.1101714
 augmentation part      222.7149789 magnetization      21.9724012

 Broyden mixing:
  rms(total) = 0.29305E-03    rms(broyden)= 0.29302E-03
  rms(prec ) = 0.32617E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9059
  7.6258  7.0017  4.3239  2.5780  2.3668  2.3668  1.2842  1.1187  1.1187  1.0109
  1.0109  0.8369  0.7187  0.6518  0.6271  0.5432  0.1831  0.0664  0.1385  0.1257
  0.1257  0.1282  0.1261  0.1261  0.1242  0.1173  0.1173  0.1150  0.1129  0.0876
  0.1040  0.1040  0.0902  0.1044  0.0927  0.0929  0.0936  0.0955  0.0955  0.0978
  0.1000  0.0987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.86814478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76002806
  PAW double counting   =     39997.36791468   -42460.83949799
  entropy T*S    EENTRO =        -2.25486278
  eigenvalues    EBANDS =      -308.61225267
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08875623 eV

  energy without entropy =     -206.83389345  energy(sigma->0) =     -207.96132484


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.44: real time    3.44
  RMM-DIIS:  cpu time   20.11: real time   20.09
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   25.88: real time   25.90

 eigenvalue-minimisations  :  9180
 total energy-change (2. order) :-0.1105395E-04  (-0.2779812E-07)
 number of electron     368.0000048 magnetization      23.1102998
 augmentation part      222.7149497 magnetization      21.9725213

 Broyden mixing:
  rms(total) = 0.79606E-04    rms(broyden)= 0.79563E-04
  rms(prec ) = 0.95997E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9180
  7.6271  7.0984  4.5377  2.5983  2.5983  2.3378  1.4109  1.1969  1.0661  1.0661
  1.0155  0.8485  0.7916  0.6633  0.6292  0.6292  0.5211  0.1652  0.0648  0.1371
  0.1252  0.1252  0.1282  0.1274  0.1255  0.1242  0.1166  0.1158  0.1150  0.1128
  0.0880  0.1038  0.1038  0.1047  0.0901  0.0927  0.0929  0.0936  0.0955  0.0955
  0.0978  0.1000  0.0987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.83988223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.76001222
  PAW double counting   =     39997.37132084   -42460.84303969
  entropy T*S    EENTRO =        -2.25486405
  eigenvalues    EBANDS =      -308.64037362
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08876729 eV

  energy without entropy =     -206.83390323  energy(sigma->0) =     -207.96133526


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.54: real time    3.53
  RMM-DIIS:  cpu time   19.38: real time   19.37
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.23: real time    1.23
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   25.25: real time   25.27

 eigenvalue-minimisations  :  8886
 total energy-change (2. order) :-0.1358183E-04  (-0.3267237E-07)
 number of electron     368.0000048 magnetization      23.1103527
 augmentation part      222.7149655 magnetization      21.9725604

 Broyden mixing:
  rms(total) = 0.16375E-03    rms(broyden)= 0.16373E-03
  rms(prec ) = 0.18125E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9122
  7.6282  7.1414  4.6587  2.8134  2.4306  2.4306  1.4507  1.2204  1.0956  1.0956
  1.0093  0.8796  0.8157  0.6821  0.6407  0.6337  0.5317  0.1668  0.0652  0.1442
  0.1325  0.1239  0.1239  0.1280  0.1271  0.1254  0.1239  0.0872  0.1158  0.1158
  0.1151  0.1128  0.1038  0.1038  0.1047  0.0901  0.0999  0.0987  0.0978  0.0954
  0.0954  0.0936  0.0928  0.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.81388000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.75995645
  PAW double counting   =     39997.37572437   -42460.84725865
  entropy T*S    EENTRO =        -2.25486281
  eigenvalues    EBANDS =      -308.66651947
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08878087 eV

  energy without entropy =     -206.83391806  energy(sigma->0) =     -207.96134946


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.40: real time    3.47
  RMM-DIIS:  cpu time   17.30: real time   17.29
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   23.04: real time   23.11

 eigenvalue-minimisations  :  7908
 total energy-change (2. order) :-0.5542614E-05  (-0.1141330E-07)
 number of electron     368.0000048 magnetization      23.1103396
 augmentation part      222.7149718 magnetization      21.9725413

 Broyden mixing:
  rms(total) = 0.56826E-04    rms(broyden)= 0.56806E-04
  rms(prec ) = 0.68631E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8472
  7.4516  4.9738  4.9738  2.8014  2.8014  1.5371  1.1597  1.1597  0.8968  0.8322
  0.6656  0.6443  0.6045  0.4254  0.2230  0.1679  0.0809  0.0809  0.1297  0.1277
  0.1277  0.1285  0.1248  0.1241  0.1193  0.1148  0.1148  0.1140  0.1125  0.1030
  0.1011  0.1011  0.0911  0.0930  0.0933  0.0941  0.0951  0.0998  0.0990  0.0976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.80408914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.75993505
  PAW double counting   =     39997.37738878   -42460.84886015
  entropy T*S    EENTRO =        -2.25486280
  eigenvalues    EBANDS =      -308.67635739
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08878641 eV

  energy without entropy =     -206.83392361  energy(sigma->0) =     -207.96135501


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.46: real time    3.46
  RMM-DIIS:  cpu time   16.83: real time   16.81
    ORTHCH:  cpu time    0.51: real time    0.51
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   22.62: real time   22.65

 eigenvalue-minimisations  :  7678
 total energy-change (2. order) :-0.5180860E-05  (-0.1107054E-07)
 number of electron     368.0000048 magnetization      23.1103933
 augmentation part      222.7149844 magnetization      21.9726066

 Broyden mixing:
  rms(total) = 0.81505E-04    rms(broyden)= 0.81498E-04
  rms(prec ) = 0.92125E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8393
  7.4662  5.0253  5.0253  2.8480  2.8480  1.5350  1.1740  1.1740  0.9956  0.8304
  0.6657  0.6463  0.6114  0.4569  0.2260  0.1777  0.1343  0.1343  0.0818  0.0818
  0.1274  0.1274  0.1281  0.1247  0.1240  0.1180  0.1147  0.1147  0.1140  0.1102
  0.0912  0.1027  0.1007  0.1007  0.0930  0.0935  0.0943  0.0955  0.0977  0.0999
  0.0995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.78983546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.75989993
  PAW double counting   =     39997.37914080   -42460.85057616
  entropy T*S    EENTRO =        -2.25486403
  eigenvalues    EBANDS =      -308.69061591
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08879159 eV

  energy without entropy =     -206.83392756  energy(sigma->0) =     -207.96135958


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.49: real time    3.49
  RMM-DIIS:  cpu time   15.34: real time   15.33
    ORTHCH:  cpu time    0.61: real time    0.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   21.27: real time   21.30

 eigenvalue-minimisations  :  6872
 total energy-change (2. order) :-0.1954271E-05  (-0.3333533E-08)
 number of electron     368.0000048 magnetization      23.1105579
 augmentation part      222.7149802 magnetization      21.9727596

 Broyden mixing:
  rms(total) = 0.54706E-04    rms(broyden)= 0.54699E-04
  rms(prec ) = 0.63184E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8764
  7.4576  5.8325  4.8314  3.4348  2.4850  2.0907  1.5469  1.1075  1.1075  0.8993
  0.7588  0.6498  0.6498  0.5690  0.3150  0.2228  0.1624  0.0816  0.0816  0.1316
  0.1272  0.1272  0.1284  0.1254  0.1237  0.1237  0.1161  0.1146  0.1146  0.1135
  0.1095  0.0912  0.1032  0.1005  0.1005  0.0930  0.0933  0.0942  0.0952  0.0977
  0.1000  0.0991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.78387482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.75989113
  PAW double counting   =     39997.38065746   -42460.85213291
  entropy T*S    EENTRO =        -2.25486398
  eigenvalues    EBANDS =      -308.69652968
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08879355 eV

  energy without entropy =     -206.83392957  energy(sigma->0) =     -207.96136156


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.52: real time    3.51
  RMM-DIIS:  cpu time   16.74: real time   16.73
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.24: real time    1.24
    MIXING:  cpu time    0.07: real time    0.07
    --------------------------------------------
      LOOP:  cpu time   22.58: real time   22.61

 eigenvalue-minimisations  :  7574
 total energy-change (2. order) :-0.3090761E-05  (-0.1521959E-07)
 number of electron     368.0000048 magnetization      23.1105065
 augmentation part      222.7149609 magnetization      21.9726715

 Broyden mixing:
  rms(total) = 0.45004E-04    rms(broyden)= 0.44994E-04
  rms(prec ) = 0.51449E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8990
  7.5548  5.8200  5.4015  3.4105  2.7541  2.0025  1.7325  1.2833  1.0394  1.0394
  0.8840  0.6720  0.6361  0.6361  0.5715  0.2293  0.1723  0.0807  0.0807  0.1319
  0.1319  0.1280  0.1280  0.1284  0.1249  0.1230  0.1230  0.1160  0.1145  0.1145
  0.1135  0.1091  0.1009  0.1009  0.1037  0.0911  0.0929  0.0932  0.0940  0.0954
  0.0976  0.0999  0.0989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.76960885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.75987621
  PAW double counting   =     39997.38486076   -42460.85653713
  entropy T*S    EENTRO =        -2.25486382
  eigenvalues    EBANDS =      -308.71058306
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08879664 eV

  energy without entropy =     -206.83393282  energy(sigma->0) =     -207.96136473


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.57: real time    3.57
  RMM-DIIS:  cpu time   14.80: real time   14.79
    ORTHCH:  cpu time    0.55: real time    0.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.91: real time    1.91
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   21.42: real time   21.45

 eigenvalue-minimisations  :  6607
 total energy-change (2. order) :-0.3751557E-06  (-0.2110919E-08)
 number of electron     368.0000048 magnetization      23.1104871
 augmentation part      222.7149683 magnetization      21.9726646

 Broyden mixing:
  rms(total) = 0.51307E-04    rms(broyden)= 0.51302E-04
  rms(prec ) = 0.56844E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9029
  7.6525  5.8072  5.8072  3.3571  2.9216  1.9131  1.9131  1.4350  1.0661  1.0661
  0.8901  0.6818  0.6417  0.6417  0.5713  0.2456  0.1720  0.1470  0.0811  0.0811
  0.1326  0.1284  0.1262  0.1262  0.1264  0.1237  0.1237  0.1178  0.1158  0.1157
  0.1139  0.1112  0.1088  0.0911  0.1000  0.1000  0.1035  0.0929  0.0932  0.0939
  0.0954  0.0976  0.0999  0.0990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.76116947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.75985505
  PAW double counting   =     39997.38547721   -42460.85720298
  entropy T*S    EENTRO =        -2.25486504
  eigenvalues    EBANDS =      -308.71895102
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08879701 eV

  energy without entropy =     -206.83393197  energy(sigma->0) =     -207.96136449


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.63: real time    3.62
  RMM-DIIS:  cpu time   14.51: real time   14.49
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   19.15: real time   19.19

 eigenvalue-minimisations  :  6430
 total energy-change (2. order) :-0.8162897E-07  (-0.4577757E-09)
 number of electron     368.0000048 magnetization      23.1104871
 augmentation part      222.7149683 magnetization      21.9726646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     95270.13410503
  -Hartree energ DENC   =   -133548.75744130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.75984432
  PAW double counting   =     39997.38573731   -42460.85747711
  entropy T*S    EENTRO =        -2.25486549
  eigenvalues    EBANDS =      -308.72265406
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.08879709 eV

  energy without entropy =     -206.83393160  energy(sigma->0) =     -207.96136435


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




 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 -89.7562       2 -89.7563       3 -89.7496       4 -89.7488       5 -90.0623
       6 -89.7488       7 -89.7525       8 -89.7474       9 -89.7474      10 -89.9824
      11 -89.9824      12 -90.0115      13 -90.0006      14 -89.9906      15 -90.0006
      16 -89.9961      17 -90.0045      18 -90.0045      19 -90.0081      20 -90.0081
      21 -90.0068      22 -90.0087      23 -89.9982      24 -90.0087      25 -90.0062
      26 -90.0043      27 -90.0043      28 -89.7624      29 -89.7624      30 -89.7789
      31 -89.7623      32 -89.7657      33 -89.7623      34 -89.7625      35 -89.7648
      36 -89.7648      37 -53.4119      38 -36.4851      39 -36.3712      40 -36.3710
      41 -36.3421
 
 
 
 E-fermi :   1.3450     XC(G=0):  -6.8299     alpha+bet : -7.0676


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5799      1.00000
      2      -7.0341      1.00000
      3      -6.0423      1.00000
      4      -5.3939      1.00000
      5      -4.4793      1.00000
      6      -4.4283      1.00000
      7      -3.9838      1.00000
      8      -3.9547      1.00000
      9      -3.9537      1.00000
     10      -3.9517      1.00000
     11      -3.9495      1.00000
     12      -3.9480      1.00000
     13      -3.7116      1.00000
     14      -3.3298      1.00000
     15      -3.2665      1.00000
     16      -3.2601      1.00000
     17      -3.2542      1.00000
     18      -3.2526      1.00000
     19      -3.2514      1.00000
     20      -3.0604      1.00000
     21      -2.6231      1.00000
     22      -2.6100      1.00000
     23      -2.5994      1.00000
     24      -2.5957      1.00000
     25      -2.5929      1.00000
     26      -2.4784      1.00000
     27      -2.3342      1.00000
     28      -2.3235      1.00000
     29      -2.3213      1.00000
     30      -2.3207      1.00000
     31      -2.3176      1.00000
     32      -2.3084      1.00000
     33      -2.1066      1.00000
     34      -2.1036      1.00000
     35      -2.1010      1.00000
     36      -2.0998      1.00000
     37      -2.0915      1.00000
     38      -2.0897      1.00000
     39      -2.0842      1.00000
     40      -2.0771      1.00000
     41      -2.0749      1.00000
     42      -2.0646      1.00000
     43      -2.0270      1.00000
     44      -2.0236      1.00000
     45      -1.9428      1.00000
     46      -1.9425      1.00000
     47      -1.9383      1.00000
     48      -1.9348      1.00000
     49      -1.8193      1.00000
     50      -1.8037      1.00000
     51      -1.7642      1.00000
     52      -1.7504      1.00000
     53      -1.7490      1.00000
     54      -1.7406      1.00000
     55      -1.7371      1.00000
     56      -1.7093      1.00000
     57      -1.6611      1.00000
     58      -1.6389      1.00000
     59      -1.3161      1.00000
     60      -1.2879      1.00000
     61      -1.2861      1.00000
     62      -1.2841      1.00000
     63      -1.2792      1.00000
     64      -1.2493      1.00000
     65      -1.2171      1.00000
     66      -1.2067      1.00000
     67      -1.2031      1.00000
     68      -1.1974      1.00000
     69      -1.1758      1.00000
     70      -1.1191      1.00000
     71      -1.1159      1.00000
     72      -1.1120      1.00000
     73      -1.1103      1.00000
     74      -1.1060      1.00000
     75      -1.0767      1.00000
     76      -1.0411      1.00000
     77      -0.9400      1.00000
     78      -0.9384      1.00000
     79      -0.9342      1.00000
     80      -0.9180      1.00000
     81      -0.9173      1.00000
     82      -0.8396      1.00000
     83      -0.8390      1.00000
     84      -0.8364      1.00000
     85      -0.8357      1.00000
     86      -0.8347      1.00000
     87      -0.8120      1.00000
     88      -0.7908      1.00000
     89      -0.7894      1.00000
     90      -0.7807      1.00000
     91      -0.7296      1.00000
     92      -0.7284      1.00000
     93      -0.7245      1.00000
     94      -0.7236      1.00000
     95      -0.7210      1.00000
     96      -0.7173      1.00000
     97      -0.7131      1.00000
     98      -0.7063      1.00000
     99      -0.6960      1.00000
    100      -0.6876      1.00000
    101      -0.6801      1.00000
    102      -0.6758      1.00000
    103      -0.6743      1.00000
    104      -0.6571      1.00000
    105      -0.6528      1.00000
    106      -0.5938      1.00000
    107      -0.5799      1.00000
    108      -0.5761      1.00000
    109      -0.5652      1.00000
    110      -0.5626      1.00000
    111      -0.4697      1.00000
    112      -0.3810      1.00000
    113      -0.3183      1.00000
    114      -0.3178      1.00000
    115      -0.3039      1.00000
    116      -0.3011      1.00000
    117      -0.2856      1.00000
    118      -0.2521      1.00000
    119      -0.2385      1.00000
    120      -0.2335      1.00000
    121      -0.2322      1.00000
    122      -0.2319      1.00000
    123      -0.2247      1.00000
    124      -0.1473      1.00000
    125      -0.0975      1.00000
    126      -0.0958      1.00000
    127      -0.0802      1.00000
    128      -0.0729      1.00000
    129      -0.0689      1.00000
    130      -0.0607      1.00000
    131       0.0140      1.00000
    132       0.0813      1.00000
    133       0.0816      1.00000
    134       0.1019      1.00000
    135       0.1030      1.00000
    136       0.1076      1.00000
    137       0.1087      1.00000
    138       0.1718      0.99999
    139       0.1801      0.99999
    140       0.1848      0.99999
    141       0.1855      0.99999
    142       0.1886      0.99999
    143       0.1910      0.99999
    144       0.2138      0.99999
    145       0.2156      0.99999
    146       0.2829      0.99998
    147       0.2860      0.99997
    148       0.2877      0.99997
    149       0.2934      0.99997
    150       0.2971      0.99997
    151       0.3420      0.99996
    152       0.3734      0.99994
    153       0.3748      0.99994
    154       0.3752      0.99994
    155       0.3761      0.99994
    156       0.3790      0.99994
    157       0.3808      0.99994
    158       0.4225      0.99990
    159       0.4425      0.99988
    160       0.4553      0.99986
    161       0.4671      0.99985
    162       0.4766      0.99983
    163       0.4810      0.99982
    164       0.4824      0.99982
    165       0.4849      0.99982
    166       0.4867      0.99981
    167       0.4994      0.99979
    168       0.5099      0.99976
    169       0.5135      0.99976
    170       0.5159      0.99975
    171       0.5169      0.99975
    172       0.5194      0.99974
    173       0.5212      0.99974
    174       0.5264      0.99972
    175       0.5274      0.99972
    176       0.5305      0.99971
    177       0.5523      0.99964
    178       0.5605      0.99961
    179       0.5638      0.99960
    180       0.5787      0.99953
    181       0.5891      0.99948
    182       0.5927      0.99946
    183       0.5928      0.99946
    184       0.5966      0.99944
    185       0.5968      0.99944
    186       0.5985      0.99943
    187       0.6009      0.99941
    188       0.6019      0.99941
    189       0.6022      0.99941
    190       0.6034      0.99940
    191       0.6118      0.99935
    192       0.7198      0.99808
    193       0.7253      0.99797
    194       0.7504      0.99739
    195       0.7583      0.99718
    196       0.7610      0.99710
    197       0.7622      0.99706
    198       0.7640      0.99701
    199       0.7724      0.99675
    200       1.1273      0.89811
    201       1.6865      0.03181
    202       1.8401      0.00702
    203       1.9364      0.00269
    204       1.9479      0.00240
    205       1.9569      0.00220
    206       1.9678      0.00197
    207       2.7444      0.00000
    208       3.9811      0.00000
    209       4.2650      0.00000
    210       4.3175      0.00000
    211       4.3324      0.00000
    212       4.3700      0.00000
    213       4.9140      0.00000
    214       5.6251      0.00000
    215       5.7630      0.00000
    216       6.0435      0.00000
    217       6.0492      0.00000
    218       6.0554      0.00000
    219       6.2565      0.00000
    220       6.2875      0.00000
    221       6.2876      0.00000
    222       6.4463      0.00000
    223       6.5585      0.00000
    224       6.6978      0.00000
    225       6.7101      0.00000
    226       6.8127      0.00000
    227       6.9163      0.00000
    228       6.9687      0.00000
    229       7.0463      0.00000
    230       7.0675      0.00000
    231       7.1999      0.00000
    232       7.6103      0.00000
    233       7.7117      0.00000
    234       8.0291      0.00000
    235       8.0316      0.00000
    236       8.0378      0.00000
    237       8.3807      0.00000
    238       8.4508      0.00000
    239       8.5792      0.00000
    240       8.6586      0.00000
    241       8.8074      0.00000
    242       8.9384      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5792      1.00000
      2      -6.8105      1.00000
      3      -5.9600      1.00000
      4      -5.3084      1.00000
      5      -5.0344      1.00000
      6      -4.5030      1.00000
      7      -4.4628      1.00000
      8      -4.3287      1.00000
      9      -4.2425      1.00000
     10      -3.9291      1.00000
     11      -3.6601      1.00000
     12      -3.4325      1.00000
     13      -3.3947      1.00000
     14      -3.3858      1.00000
     15      -3.3029      1.00000
     16      -3.2378      1.00000
     17      -3.1069      1.00000
     18      -2.9951      1.00000
     19      -2.9714      1.00000
     20      -2.9395      1.00000
     21      -2.7073      1.00000
     22      -2.6130      1.00000
     23      -2.5380      1.00000
     24      -2.5279      1.00000
     25      -2.5242      1.00000
     26      -2.4857      1.00000
     27      -2.4269      1.00000
     28      -2.3572      1.00000
     29      -2.3565      1.00000
     30      -2.3504      1.00000
     31      -2.3440      1.00000
     32      -2.3358      1.00000
     33      -2.3338      1.00000
     34      -2.3141      1.00000
     35      -2.2774      1.00000
     36      -2.1798      1.00000
     37      -2.1794      1.00000
     38      -2.1153      1.00000
     39      -2.1152      1.00000
     40      -2.0891      1.00000
     41      -2.0796      1.00000
     42      -2.0227      1.00000
     43      -2.0175      1.00000
     44      -1.9309      1.00000
     45      -1.9075      1.00000
     46      -1.9009      1.00000
     47      -1.8568      1.00000
     48      -1.8418      1.00000
     49      -1.8361      1.00000
     50      -1.8204      1.00000
     51      -1.8048      1.00000
     52      -1.7017      1.00000
     53      -1.7007      1.00000
     54      -1.6688      1.00000
     55      -1.6425      1.00000
     56      -1.6265      1.00000
     57      -1.6085      1.00000
     58      -1.5052      1.00000
     59      -1.4880      1.00000
     60      -1.4874      1.00000
     61      -1.4564      1.00000
     62      -1.3306      1.00000
     63      -1.3234      1.00000
     64      -1.2956      1.00000
     65      -1.2673      1.00000
     66      -1.2532      1.00000
     67      -1.2161      1.00000
     68      -1.1940      1.00000
     69      -1.1936      1.00000
     70      -1.1855      1.00000
     71      -1.1820      1.00000
     72      -1.1590      1.00000
     73      -1.0967      1.00000
     74      -1.0683      1.00000
     75      -1.0559      1.00000
     76      -1.0170      1.00000
     77      -0.9961      1.00000
     78      -0.9840      1.00000
     79      -0.9198      1.00000
     80      -0.9020      1.00000
     81      -0.8981      1.00000
     82      -0.8826      1.00000
     83      -0.8580      1.00000
     84      -0.8578      1.00000
     85      -0.8391      1.00000
     86      -0.8388      1.00000
     87      -0.8267      1.00000
     88      -0.8144      1.00000
     89      -0.7977      1.00000
     90      -0.7946      1.00000
     91      -0.7906      1.00000
     92      -0.7810      1.00000
     93      -0.7716      1.00000
     94      -0.7700      1.00000
     95      -0.7604      1.00000
     96      -0.7441      1.00000
     97      -0.7280      1.00000
     98      -0.7172      1.00000
     99      -0.6871      1.00000
    100      -0.6858      1.00000
    101      -0.6537      1.00000
    102      -0.6522      1.00000
    103      -0.6497      1.00000
    104      -0.6283      1.00000
    105      -0.6187      1.00000
    106      -0.6168      1.00000
    107      -0.6088      1.00000
    108      -0.5896      1.00000
    109      -0.5796      1.00000
    110      -0.5742      1.00000
    111      -0.5663      1.00000
    112      -0.5614      1.00000
    113      -0.5403      1.00000
    114      -0.5029      1.00000
    115      -0.4859      1.00000
    116      -0.4261      1.00000
    117      -0.3702      1.00000
    118      -0.2796      1.00000
    119      -0.2723      1.00000
    120      -0.2604      1.00000
    121      -0.2560      1.00000
    122      -0.2329      1.00000
    123      -0.2163      1.00000
    124      -0.2001      1.00000
    125      -0.1880      1.00000
    126      -0.1849      1.00000
    127      -0.1825      1.00000
    128      -0.1784      1.00000
    129      -0.1149      1.00000
    130      -0.0894      1.00000
    131      -0.0680      1.00000
    132      -0.0395      1.00000
    133       0.0016      1.00000
    134       0.0135      1.00000
    135       0.0172      1.00000
    136       0.0271      1.00000
    137       0.0955      1.00000
    138       0.1000      1.00000
    139       0.1181      1.00000
    140       0.1316      0.99999
    141       0.1369      0.99999
    142       0.1619      0.99999
    143       0.1982      0.99999
    144       0.2096      0.99999
    145       0.2246      0.99999
    146       0.2296      0.99999
    147       0.2353      0.99998
    148       0.2461      0.99998
    149       0.2471      0.99998
    150       0.2674      0.99998
    151       0.3036      0.99997
    152       0.3046      0.99997
    153       0.3190      0.99996
    154       0.3443      0.99995
    155       0.3476      0.99995
    156       0.3505      0.99995
    157       0.3584      0.99995
    158       0.3639      0.99995
    159       0.3902      0.99993
    160       0.3913      0.99993
    161       0.4340      0.99989
    162       0.4487      0.99987
    163       0.4831      0.99982
    164       0.5091      0.99977
    165       0.5356      0.99969
    166       0.5414      0.99968
    167       0.5473      0.99966
    168       0.5541      0.99963
    169       0.5546      0.99963
    170       0.5652      0.99959
    171       0.5912      0.99947
    172       0.6015      0.99941
    173       0.6184      0.99930
    174       0.6192      0.99930
    175       0.6222      0.99927
    176       0.6264      0.99924
    177       0.6357      0.99917
    178       0.6472      0.99907
    179       0.6490      0.99905
    180       0.6513      0.99903
    181       0.6585      0.99896
    182       0.6727      0.99880
    183       0.6882      0.99860
    184       0.7157      0.99815
    185       0.7253      0.99797
    186       0.7286      0.99790
    187       0.7364      0.99773
    188       0.7375      0.99770
    189       0.7475      0.99746
    190       0.7509      0.99738
    191       0.8183      0.99487
    192       0.8498      0.99298
    193       0.8546      0.99263
    194       1.0404      0.95459
    195       1.1156      0.90835
    196       1.1318      0.89397
    197       1.2382      0.74423
    198       1.3989      0.36833
    199       1.4345      0.28999
    200       1.5324      0.13304
    201       1.6921      0.03013
    202       1.7204      0.02287
    203       1.9972      0.00147
    204       2.4445      0.00002
    205       2.7749      0.00000
    206       2.8075      0.00000
    207       3.0027      0.00000
    208       3.3571      0.00000
    209       3.9050      0.00000
    210       3.9547      0.00000
    211       4.0471      0.00000
    212       4.1101      0.00000
    213       4.6324      0.00000
    214       4.8096      0.00000
    215       4.9766      0.00000
    216       5.0968      0.00000
    217       5.1160      0.00000
    218       5.3178      0.00000
    219       5.6985      0.00000
    220       5.8418      0.00000
    221       5.9624      0.00000
    222       6.0886      0.00000
    223       6.2219      0.00000
    224       6.2455      0.00000
    225       6.7011      0.00000
    226       6.7319      0.00000
    227       7.0378      0.00000
    228       7.4329      0.00000
    229       7.5022      0.00000
    230       7.6408      0.00000
    231       7.7683      0.00000
    232       7.8472      0.00000
    233       7.8719      0.00000
    234       7.9503      0.00000
    235       8.0394      0.00000
    236       8.0852      0.00000
    237       8.3071      0.00000
    238       8.4211      0.00000
    239       8.4765      0.00000
    240       8.5744      0.00000
    241       8.6607      0.00000
    242       8.7161      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5783      1.00000
      2      -6.2693      1.00000
      3      -6.0984      1.00000
      4      -5.7354      1.00000
      5      -4.9189      1.00000
      6      -4.7033      1.00000
      7      -4.5603      1.00000
      8      -4.5345      1.00000
      9      -4.4173      1.00000
     10      -4.1293      1.00000
     11      -3.4891      1.00000
     12      -3.4448      1.00000
     13      -3.2761      1.00000
     14      -3.0822      1.00000
     15      -3.0654      1.00000
     16      -2.9596      1.00000
     17      -2.8082      1.00000
     18      -2.8049      1.00000
     19      -2.8030      1.00000
     20      -2.7997      1.00000
     21      -2.7448      1.00000
     22      -2.7020      1.00000
     23      -2.6509      1.00000
     24      -2.6488      1.00000
     25      -2.6473      1.00000
     26      -2.6368      1.00000
     27      -2.5716      1.00000
     28      -2.4904      1.00000
     29      -2.4393      1.00000
     30      -2.4322      1.00000
     31      -2.3915      1.00000
     32      -2.3220      1.00000
     33      -2.3186      1.00000
     34      -2.3140      1.00000
     35      -2.2725      1.00000
     36      -2.2533      1.00000
     37      -2.2523      1.00000
     38      -2.2461      1.00000
     39      -2.2452      1.00000
     40      -2.0280      1.00000
     41      -2.0253      1.00000
     42      -1.9873      1.00000
     43      -1.9638      1.00000
     44      -1.9577      1.00000
     45      -1.9510      1.00000
     46      -1.9048      1.00000
     47      -1.8438      1.00000
     48      -1.8091      1.00000
     49      -1.7897      1.00000
     50      -1.7832      1.00000
     51      -1.7765      1.00000
     52      -1.7765      1.00000
     53      -1.6549      1.00000
     54      -1.6283      1.00000
     55      -1.5281      1.00000
     56      -1.5182      1.00000
     57      -1.5174      1.00000
     58      -1.5028      1.00000
     59      -1.4761      1.00000
     60      -1.4729      1.00000
     61      -1.4715      1.00000
     62      -1.4486      1.00000
     63      -1.3952      1.00000
     64      -1.3485      1.00000
     65      -1.2837      1.00000
     66      -1.2571      1.00000
     67      -1.2448      1.00000
     68      -1.2326      1.00000
     69      -1.2290      1.00000
     70      -1.2196      1.00000
     71      -1.1696      1.00000
     72      -1.1677      1.00000
     73      -1.1646      1.00000
     74      -1.1280      1.00000
     75      -1.1254      1.00000
     76      -1.1125      1.00000
     77      -1.0943      1.00000
     78      -1.0518      1.00000
     79      -1.0512      1.00000
     80      -1.0457      1.00000
     81      -1.0428      1.00000
     82      -1.0136      1.00000
     83      -0.9516      1.00000
     84      -0.9381      1.00000
     85      -0.9083      1.00000
     86      -0.8965      1.00000
     87      -0.8863      1.00000
     88      -0.8729      1.00000
     89      -0.8665      1.00000
     90      -0.8434      1.00000
     91      -0.8266      1.00000
     92      -0.7882      1.00000
     93      -0.7799      1.00000
     94      -0.7745      1.00000
     95      -0.7589      1.00000
     96      -0.7122      1.00000
     97      -0.7113      1.00000
     98      -0.6658      1.00000
     99      -0.6473      1.00000
    100      -0.6454      1.00000
    101      -0.6388      1.00000
    102      -0.6344      1.00000
    103      -0.6291      1.00000
    104      -0.6108      1.00000
    105      -0.5793      1.00000
    106      -0.5785      1.00000
    107      -0.5642      1.00000
    108      -0.5587      1.00000
    109      -0.5133      1.00000
    110      -0.4664      1.00000
    111      -0.4606      1.00000
    112      -0.4328      1.00000
    113      -0.4313      1.00000
    114      -0.4303      1.00000
    115      -0.4049      1.00000
    116      -0.4047      1.00000
    117      -0.3721      1.00000
    118      -0.3444      1.00000
    119      -0.3309      1.00000
    120      -0.3284      1.00000
    121      -0.3284      1.00000
    122      -0.3232      1.00000
    123      -0.2818      1.00000
    124      -0.2720      1.00000
    125      -0.2660      1.00000
    126      -0.2585      1.00000
    127      -0.2471      1.00000
    128      -0.2452      1.00000
    129      -0.2014      1.00000
    130      -0.1859      1.00000
    131      -0.1783      1.00000
    132      -0.1661      1.00000
    133      -0.1444      1.00000
    134      -0.1438      1.00000
    135      -0.1429      1.00000
    136      -0.0333      1.00000
    137      -0.0251      1.00000
    138      -0.0169      1.00000
    139       0.0641      1.00000
    140       0.0650      1.00000
    141       0.1067      1.00000
    142       0.1510      0.99999
    143       0.2002      0.99999
    144       0.2102      0.99999
    145       0.2173      0.99999
    146       0.2350      0.99998
    147       0.2401      0.99998
    148       0.2454      0.99998
    149       0.2839      0.99998
    150       0.2866      0.99997
    151       0.2879      0.99997
    152       0.2931      0.99997
    153       0.3245      0.99996
    154       0.3267      0.99996
    155       0.3572      0.99995
    156       0.3694      0.99994
    157       0.3744      0.99994
    158       0.3766      0.99994
    159       0.3835      0.99993
    160       0.3850      0.99993
    161       0.3900      0.99993
    162       0.4194      0.99990
    163       0.4858      0.99981
    164       0.5166      0.99975
    165       0.5519      0.99964
    166       0.5628      0.99960
    167       0.5660      0.99959
    168       0.5921      0.99946
    169       0.5941      0.99945
    170       0.5953      0.99945
    171       0.6008      0.99941
    172       0.6020      0.99941
    173       0.6231      0.99927
    174       0.6389      0.99914
    175       0.6402      0.99913
    176       0.6465      0.99907
    177       0.6595      0.99895
    178       0.7042      0.99835
    179       0.7183      0.99810
    180       0.7253      0.99797
    181       0.7278      0.99792
    182       0.7283      0.99791
    183       0.7341      0.99778
    184       0.7373      0.99771
    185       0.7420      0.99760
    186       0.7449      0.99753
    187       0.7920      0.99605
    188       0.7996      0.99574
    189       0.8106      0.99525
    190       0.8110      0.99523
    191       0.8179      0.99488
    192       0.9266      0.98498
    193       0.9447      0.98206
    194       1.1769      0.84293
    195       1.6932      0.02983
    196       1.8161      0.00891
    197       1.9903      0.00157
    198       2.1489      0.00032
    199       2.2898      0.00008
    200       2.3338      0.00005
    201       2.3405      0.00005
    202       2.3416      0.00005
    203       2.5526      0.00001
    204       2.7323      0.00000
    205       2.9130      0.00000
    206       2.9204      0.00000
    207       2.9686      0.00000
    208       3.1097      0.00000
    209       3.5303      0.00000
    210       3.6193      0.00000
    211       3.6438      0.00000
    212       3.7817      0.00000
    213       3.8586      0.00000
    214       3.9588      0.00000
    215       4.1394      0.00000
    216       4.2363      0.00000
    217       4.2684      0.00000
    218       4.5910      0.00000
    219       5.5572      0.00000
    220       5.8771      0.00000
    221       6.0186      0.00000
    222       6.1077      0.00000
    223       6.1780      0.00000
    224       6.2816      0.00000
    225       6.3838      0.00000
    226       6.5145      0.00000
    227       6.8214      0.00000
    228       6.8453      0.00000
    229       7.0550      0.00000
    230       7.3939      0.00000
    231       7.5824      0.00000
    232       7.8394      0.00000
    233       7.8964      0.00000
    234       7.9537      0.00000
    235       7.9778      0.00000
    236       8.0096      0.00000
    237       8.2385      0.00000
    238       8.3545      0.00000
    239       8.3593      0.00000
    240       8.4793      0.00000
    241       8.5556      0.00000
    242       8.6069      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5792      1.00000
      2      -6.8097      1.00000
      3      -5.9529      1.00000
      4      -5.3097      1.00000
      5      -5.0555      1.00000
      6      -4.4972      1.00000
      7      -4.4291      1.00000
      8      -4.3395      1.00000
      9      -4.2811      1.00000
     10      -3.9140      1.00000
     11      -3.6210      1.00000
     12      -3.4346      1.00000
     13      -3.3959      1.00000
     14      -3.3876      1.00000
     15      -3.3396      1.00000
     16      -3.2317      1.00000
     17      -3.1086      1.00000
     18      -2.9886      1.00000
     19      -2.9758      1.00000
     20      -2.9491      1.00000
     21      -2.6875      1.00000
     22      -2.5900      1.00000
     23      -2.5517      1.00000
     24      -2.5292      1.00000
     25      -2.5231      1.00000
     26      -2.4837      1.00000
     27      -2.4471      1.00000
     28      -2.3593      1.00000
     29      -2.3573      1.00000
     30      -2.3507      1.00000
     31      -2.3438      1.00000
     32      -2.3377      1.00000
     33      -2.3340      1.00000
     34      -2.3076      1.00000
     35      -2.2566      1.00000
     36      -2.1826      1.00000
     37      -2.1770      1.00000
     38      -2.1190      1.00000
     39      -2.1129      1.00000
     40      -2.0931      1.00000
     41      -2.0829      1.00000
     42      -2.0200      1.00000
     43      -2.0154      1.00000
     44      -1.9372      1.00000
     45      -1.9129      1.00000
     46      -1.9000      1.00000
     47      -1.8652      1.00000
     48      -1.8483      1.00000
     49      -1.8377      1.00000
     50      -1.8234      1.00000
     51      -1.8000      1.00000
     52      -1.7037      1.00000
     53      -1.7013      1.00000
     54      -1.6525      1.00000
     55      -1.6423      1.00000
     56      -1.6289      1.00000
     57      -1.6042      1.00000
     58      -1.5075      1.00000
     59      -1.4889      1.00000
     60      -1.4782      1.00000
     61      -1.4567      1.00000
     62      -1.3389      1.00000
     63      -1.3223      1.00000
     64      -1.2939      1.00000
     65      -1.2632      1.00000
     66      -1.2587      1.00000
     67      -1.2267      1.00000
     68      -1.2000      1.00000
     69      -1.1936      1.00000
     70      -1.1849      1.00000
     71      -1.1767      1.00000
     72      -1.1592      1.00000
     73      -1.0920      1.00000
     74      -1.0668      1.00000
     75      -1.0488      1.00000
     76      -1.0171      1.00000
     77      -1.0025      1.00000
     78      -0.9757      1.00000
     79      -0.9151      1.00000
     80      -0.9013      1.00000
     81      -0.8980      1.00000
     82      -0.8877      1.00000
     83      -0.8616      1.00000
     84      -0.8583      1.00000
     85      -0.8419      1.00000
     86      -0.8378      1.00000
     87      -0.8264      1.00000
     88      -0.8126      1.00000
     89      -0.8008      1.00000
     90      -0.7943      1.00000
     91      -0.7886      1.00000
     92      -0.7848      1.00000
     93      -0.7746      1.00000
     94      -0.7706      1.00000
     95      -0.7639      1.00000
     96      -0.7519      1.00000
     97      -0.7265      1.00000
     98      -0.7166      1.00000
     99      -0.6864      1.00000
    100      -0.6828      1.00000
    101      -0.6587      1.00000
    102      -0.6528      1.00000
    103      -0.6432      1.00000
    104      -0.6340      1.00000
    105      -0.6192      1.00000
    106      -0.6143      1.00000
    107      -0.6034      1.00000
    108      -0.5868      1.00000
    109      -0.5828      1.00000
    110      -0.5743      1.00000
    111      -0.5668      1.00000
    112      -0.5580      1.00000
    113      -0.5453      1.00000
    114      -0.5054      1.00000
    115      -0.4851      1.00000
    116      -0.4317      1.00000
    117      -0.3469      1.00000
    118      -0.2849      1.00000
    119      -0.2749      1.00000
    120      -0.2660      1.00000
    121      -0.2579      1.00000
    122      -0.2298      1.00000
    123      -0.2116      1.00000
    124      -0.1925      1.00000
    125      -0.1884      1.00000
    126      -0.1858      1.00000
    127      -0.1794      1.00000
    128      -0.1773      1.00000
    129      -0.1145      1.00000
    130      -0.0914      1.00000
    131      -0.0665      1.00000
    132      -0.0182      1.00000
    133       0.0062      1.00000
    134       0.0128      1.00000
    135       0.0202      1.00000
    136       0.0260      1.00000
    137       0.0936      1.00000
    138       0.1009      1.00000
    139       0.1144      1.00000
    140       0.1293      0.99999
    141       0.1422      0.99999
    142       0.1611      0.99999
    143       0.2011      0.99999
    144       0.2060      0.99999
    145       0.2121      0.99999
    146       0.2287      0.99999
    147       0.2320      0.99999
    148       0.2427      0.99998
    149       0.2453      0.99998
    150       0.2646      0.99998
    151       0.2991      0.99997
    152       0.3041      0.99997
    153       0.3188      0.99997
    154       0.3398      0.99996
    155       0.3473      0.99995
    156       0.3488      0.99995
    157       0.3569      0.99995
    158       0.3635      0.99995
    159       0.3882      0.99993
    160       0.3968      0.99992
    161       0.4342      0.99989
    162       0.4464      0.99987
    163       0.4834      0.99982
    164       0.5211      0.99974
    165       0.5298      0.99971
    166       0.5384      0.99969
    167       0.5415      0.99968
    168       0.5502      0.99965
    169       0.5586      0.99962
    170       0.5638      0.99960
    171       0.5912      0.99947
    172       0.6079      0.99937
    173       0.6140      0.99933
    174       0.6177      0.99931
    175       0.6232      0.99927
    176       0.6263      0.99924
    177       0.6346      0.99918
    178       0.6466      0.99907
    179       0.6492      0.99905
    180       0.6507      0.99903
    181       0.6577      0.99897
    182       0.6774      0.99874
    183       0.6861      0.99863
    184       0.7130      0.99820
    185       0.7230      0.99801
    186       0.7287      0.99790
    187       0.7346      0.99777
    188       0.7391      0.99767
    189       0.7437      0.99756
    190       0.7515      0.99736
    191       0.8182      0.99487
    192       0.8475      0.99314
    193       0.8837      0.99017
    194       0.9911      0.97177
    195       1.1292      0.89639
    196       1.1363      0.88963
    197       1.2554      0.71005
    198       1.4086      0.34598
    199       1.4254      0.30919
    200       1.5273      0.13900
    201       1.6718      0.03666
    202       1.7185      0.02330
    203       2.0022      0.00140
    204       2.4627      0.00001
    205       2.6852      0.00000
    206       2.8999      0.00000
    207       3.0498      0.00000
    208       3.3322      0.00000
    209       3.8038      0.00000
    210       4.0241      0.00000
    211       4.0441      0.00000
    212       4.1767      0.00000
    213       4.6100      0.00000
    214       4.8159      0.00000
    215       4.9482      0.00000
    216       5.0823      0.00000
    217       5.1299      0.00000
    218       5.3480      0.00000
    219       5.7597      0.00000
    220       5.8189      0.00000
    221       5.9667      0.00000
    222       6.0315      0.00000
    223       6.2381      0.00000
    224       6.2812      0.00000
    225       6.6673      0.00000
    226       6.7234      0.00000
    227       6.9556      0.00000
    228       7.3008      0.00000
    229       7.5436      0.00000
    230       7.6694      0.00000
    231       7.7653      0.00000
    232       7.8660      0.00000
    233       7.8940      0.00000
    234       7.9718      0.00000
    235       8.0880      0.00000
    236       8.1392      0.00000
    237       8.2919      0.00000
    238       8.3500      0.00000
    239       8.4613      0.00000
    240       8.6203      0.00000
    241       8.6530      0.00000
    242       8.6780      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5785      1.00000
      2      -6.3904      1.00000
      3      -5.9052      1.00000
      4      -5.4648      1.00000
      5      -5.3919      1.00000
      6      -4.9834      1.00000
      7      -4.5358      1.00000
      8      -4.4282      1.00000
      9      -4.2325      1.00000
     10      -3.9337      1.00000
     11      -3.4545      1.00000
     12      -3.4503      1.00000
     13      -3.3129      1.00000
     14      -3.0011      1.00000
     15      -2.9951      1.00000
     16      -2.8819      1.00000
     17      -2.8760      1.00000
     18      -2.8739      1.00000
     19      -2.8688      1.00000
     20      -2.8640      1.00000
     21      -2.8561      1.00000
     22      -2.7087      1.00000
     23      -2.6678      1.00000
     24      -2.6476      1.00000
     25      -2.6382      1.00000
     26      -2.4969      1.00000
     27      -2.4817      1.00000
     28      -2.4714      1.00000
     29      -2.4413      1.00000
     30      -2.4301      1.00000
     31      -2.4077      1.00000
     32      -2.3954      1.00000
     33      -2.3742      1.00000
     34      -2.3382      1.00000
     35      -2.3166      1.00000
     36      -2.2964      1.00000
     37      -2.2791      1.00000
     38      -2.2426      1.00000
     39      -2.1689      1.00000
     40      -2.0885      1.00000
     41      -2.0818      1.00000
     42      -2.0547      1.00000
     43      -1.9644      1.00000
     44      -1.9440      1.00000
     45      -1.9266      1.00000
     46      -1.9152      1.00000
     47      -1.8343      1.00000
     48      -1.7930      1.00000
     49      -1.7786      1.00000
     50      -1.7275      1.00000
     51      -1.7055      1.00000
     52      -1.6948      1.00000
     53      -1.6848      1.00000
     54      -1.6336      1.00000
     55      -1.5624      1.00000
     56      -1.5316      1.00000
     57      -1.5229      1.00000
     58      -1.5066      1.00000
     59      -1.4999      1.00000
     60      -1.4807      1.00000
     61      -1.4018      1.00000
     62      -1.3960      1.00000
     63      -1.3834      1.00000
     64      -1.3504      1.00000
     65      -1.3161      1.00000
     66      -1.3093      1.00000
     67      -1.2940      1.00000
     68      -1.2708      1.00000
     69      -1.2566      1.00000
     70      -1.2213      1.00000
     71      -1.1705      1.00000
     72      -1.1257      1.00000
     73      -1.0678      1.00000
     74      -1.0650      1.00000
     75      -1.0582      1.00000
     76      -1.0564      1.00000
     77      -1.0513      1.00000
     78      -1.0220      1.00000
     79      -1.0082      1.00000
     80      -1.0062      1.00000
     81      -1.0025      1.00000
     82      -0.9903      1.00000
     83      -0.9510      1.00000
     84      -0.9293      1.00000
     85      -0.9055      1.00000
     86      -0.8991      1.00000
     87      -0.8839      1.00000
     88      -0.8751      1.00000
     89      -0.8664      1.00000
     90      -0.8523      1.00000
     91      -0.8274      1.00000
     92      -0.8184      1.00000
     93      -0.8080      1.00000
     94      -0.7682      1.00000
     95      -0.7579      1.00000
     96      -0.7541      1.00000
     97      -0.7301      1.00000
     98      -0.7281      1.00000
     99      -0.7190      1.00000
    100      -0.7112      1.00000
    101      -0.6937      1.00000
    102      -0.6757      1.00000
    103      -0.6630      1.00000
    104      -0.6537      1.00000
    105      -0.6530      1.00000
    106      -0.6456      1.00000
    107      -0.6074      1.00000
    108      -0.6056      1.00000
    109      -0.5946      1.00000
    110      -0.5405      1.00000
    111      -0.5293      1.00000
    112      -0.5194      1.00000
    113      -0.5065      1.00000
    114      -0.4384      1.00000
    115      -0.4117      1.00000
    116      -0.3949      1.00000
    117      -0.3795      1.00000
    118      -0.3245      1.00000
    119      -0.3008      1.00000
    120      -0.2557      1.00000
    121      -0.2447      1.00000
    122      -0.2393      1.00000
    123      -0.2289      1.00000
    124      -0.2222      1.00000
    125      -0.2150      1.00000
    126      -0.2114      1.00000
    127      -0.2065      1.00000
    128      -0.1954      1.00000
    129      -0.1739      1.00000
    130      -0.1689      1.00000
    131      -0.1315      1.00000
    132      -0.1025      1.00000
    133      -0.0779      1.00000
    134      -0.0694      1.00000
    135      -0.0525      1.00000
    136      -0.0434      1.00000
    137      -0.0129      1.00000
    138       0.0220      1.00000
    139       0.0706      1.00000
    140       0.0855      1.00000
    141       0.1028      1.00000
    142       0.1397      0.99999
    143       0.1599      0.99999
    144       0.1784      0.99999
    145       0.1832      0.99999
    146       0.1969      0.99999
    147       0.2035      0.99999
    148       0.2239      0.99999
    149       0.2305      0.99999
    150       0.2393      0.99998
    151       0.2545      0.99998
    152       0.2684      0.99998
    153       0.2889      0.99997
    154       0.2953      0.99997
    155       0.3122      0.99997
    156       0.3270      0.99996
    157       0.3299      0.99996
    158       0.3694      0.99994
    159       0.3772      0.99994
    160       0.3947      0.99993
    161       0.4375      0.99989
    162       0.4576      0.99986
    163       0.4931      0.99980
    164       0.5001      0.99979
    165       0.5356      0.99969
    166       0.5630      0.99960
    167       0.5762      0.99954
    168       0.5962      0.99944
    169       0.6004      0.99942
    170       0.6110      0.99935
    171       0.6363      0.99916
    172       0.6419      0.99912
    173       0.6509      0.99903
    174       0.6533      0.99901
    175       0.6543      0.99900
    176       0.6586      0.99896
    177       0.6600      0.99894
    178       0.6628      0.99891
    179       0.6649      0.99889
    180       0.6816      0.99869
    181       0.7100      0.99826
    182       0.7252      0.99797
    183       0.7298      0.99787
    184       0.7399      0.99765
    185       0.7593      0.99715
    186       0.7672      0.99691
    187       0.7692      0.99685
    188       0.8067      0.99543
    189       0.8262      0.99444
    190       0.8326      0.99408
    191       0.9234      0.98544
    192       1.0924      0.92593
    193       1.2558      0.70913
    194       1.2644      0.69116
    195       1.3562      0.47196
    196       1.5052      0.16758
    197       1.5852      0.08301
    198       2.0970      0.00054
    199       2.1516      0.00031
    200       2.2083      0.00018
    201       2.3719      0.00003
    202       2.6368      0.00000
    203       2.7742      0.00000
    204       2.8045      0.00000
    205       2.8536      0.00000
    206       2.9169      0.00000
    207       2.9368      0.00000
    208       3.0971      0.00000
    209       3.4396      0.00000
    210       3.5801      0.00000
    211       3.7695      0.00000
    212       3.9021      0.00000
    213       4.1784      0.00000
    214       4.3268      0.00000
    215       4.4915      0.00000
    216       4.6150      0.00000
    217       4.7486      0.00000
    218       4.8740      0.00000
    219       4.9118      0.00000
    220       5.0080      0.00000
    221       5.2105      0.00000
    222       5.2898      0.00000
    223       6.1218      0.00000
    224       6.4750      0.00000
    225       6.6295      0.00000
    226       6.7540      0.00000
    227       6.9213      0.00000
    228       7.0686      0.00000
    229       7.2847      0.00000
    230       7.3738      0.00000
    231       7.4155      0.00000
    232       7.4413      0.00000
    233       7.4837      0.00000
    234       7.5204      0.00000
    235       7.7420      0.00000
    236       7.9673      0.00000
    237       8.0671      0.00000
    238       8.3665      0.00000
    239       8.4749      0.00000
    240       8.5863      0.00000
    241       8.7503      0.00000
    242       8.8504      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5785      1.00000
      2      -6.3904      1.00000
      3      -5.9052      1.00000
      4      -5.4648      1.00000
      5      -5.3919      1.00000
      6      -4.9834      1.00000
      7      -4.5358      1.00000
      8      -4.4282      1.00000
      9      -4.2325      1.00000
     10      -3.9337      1.00000
     11      -3.4545      1.00000
     12      -3.4503      1.00000
     13      -3.3129      1.00000
     14      -3.0011      1.00000
     15      -2.9951      1.00000
     16      -2.8819      1.00000
     17      -2.8760      1.00000
     18      -2.8739      1.00000
     19      -2.8688      1.00000
     20      -2.8640      1.00000
     21      -2.8561      1.00000
     22      -2.7087      1.00000
     23      -2.6678      1.00000
     24      -2.6476      1.00000
     25      -2.6382      1.00000
     26      -2.4969      1.00000
     27      -2.4817      1.00000
     28      -2.4714      1.00000
     29      -2.4413      1.00000
     30      -2.4301      1.00000
     31      -2.4077      1.00000
     32      -2.3954      1.00000
     33      -2.3742      1.00000
     34      -2.3382      1.00000
     35      -2.3166      1.00000
     36      -2.2964      1.00000
     37      -2.2791      1.00000
     38      -2.2426      1.00000
     39      -2.1689      1.00000
     40      -2.0885      1.00000
     41      -2.0818      1.00000
     42      -2.0547      1.00000
     43      -1.9644      1.00000
     44      -1.9440      1.00000
     45      -1.9266      1.00000
     46      -1.9152      1.00000
     47      -1.8343      1.00000
     48      -1.7930      1.00000
     49      -1.7786      1.00000
     50      -1.7275      1.00000
     51      -1.7055      1.00000
     52      -1.6948      1.00000
     53      -1.6848      1.00000
     54      -1.6336      1.00000
     55      -1.5624      1.00000
     56      -1.5316      1.00000
     57      -1.5229      1.00000
     58      -1.5066      1.00000
     59      -1.4999      1.00000
     60      -1.4807      1.00000
     61      -1.4018      1.00000
     62      -1.3960      1.00000
     63      -1.3834      1.00000
     64      -1.3504      1.00000
     65      -1.3161      1.00000
     66      -1.3093      1.00000
     67      -1.2940      1.00000
     68      -1.2708      1.00000
     69      -1.2566      1.00000
     70      -1.2213      1.00000
     71      -1.1705      1.00000
     72      -1.1257      1.00000
     73      -1.0678      1.00000
     74      -1.0650      1.00000
     75      -1.0582      1.00000
     76      -1.0564      1.00000
     77      -1.0513      1.00000
     78      -1.0220      1.00000
     79      -1.0082      1.00000
     80      -1.0062      1.00000
     81      -1.0025      1.00000
     82      -0.9903      1.00000
     83      -0.9510      1.00000
     84      -0.9293      1.00000
     85      -0.9055      1.00000
     86      -0.8991      1.00000
     87      -0.8839      1.00000
     88      -0.8751      1.00000
     89      -0.8664      1.00000
     90      -0.8523      1.00000
     91      -0.8274      1.00000
     92      -0.8184      1.00000
     93      -0.8080      1.00000
     94      -0.7682      1.00000
     95      -0.7579      1.00000
     96      -0.7541      1.00000
     97      -0.7301      1.00000
     98      -0.7281      1.00000
     99      -0.7190      1.00000
    100      -0.7112      1.00000
    101      -0.6937      1.00000
    102      -0.6757      1.00000
    103      -0.6630      1.00000
    104      -0.6537      1.00000
    105      -0.6530      1.00000
    106      -0.6456      1.00000
    107      -0.6074      1.00000
    108      -0.6056      1.00000
    109      -0.5946      1.00000
    110      -0.5405      1.00000
    111      -0.5293      1.00000
    112      -0.5193      1.00000
    113      -0.5065      1.00000
    114      -0.4384      1.00000
    115      -0.4117      1.00000
    116      -0.3949      1.00000
    117      -0.3795      1.00000
    118      -0.3245      1.00000
    119      -0.3009      1.00000
    120      -0.2557      1.00000
    121      -0.2447      1.00000
    122      -0.2393      1.00000
    123      -0.2289      1.00000
    124      -0.2222      1.00000
    125      -0.2150      1.00000
    126      -0.2115      1.00000
    127      -0.2065      1.00000
    128      -0.1954      1.00000
    129      -0.1739      1.00000
    130      -0.1689      1.00000
    131      -0.1315      1.00000
    132      -0.1025      1.00000
    133      -0.0779      1.00000
    134      -0.0694      1.00000
    135      -0.0525      1.00000
    136      -0.0434      1.00000
    137      -0.0129      1.00000
    138       0.0220      1.00000
    139       0.0706      1.00000
    140       0.0855      1.00000
    141       0.1028      1.00000
    142       0.1397      0.99999
    143       0.1599      0.99999
    144       0.1784      0.99999
    145       0.1832      0.99999
    146       0.1969      0.99999
    147       0.2035      0.99999
    148       0.2239      0.99999
    149       0.2305      0.99999
    150       0.2393      0.99998
    151       0.2545      0.99998
    152       0.2684      0.99998
    153       0.2889      0.99997
    154       0.2953      0.99997
    155       0.3122      0.99997
    156       0.3270      0.99996
    157       0.3299      0.99996
    158       0.3694      0.99994
    159       0.3772      0.99994
    160       0.3947      0.99993
    161       0.4375      0.99989
    162       0.4576      0.99986
    163       0.4931      0.99980
    164       0.5001      0.99979
    165       0.5356      0.99969
    166       0.5630      0.99960
    167       0.5762      0.99954
    168       0.5962      0.99944
    169       0.6004      0.99942
    170       0.6110      0.99935
    171       0.6363      0.99916
    172       0.6419      0.99912
    173       0.6509      0.99903
    174       0.6533      0.99901
    175       0.6543      0.99900
    176       0.6586      0.99896
    177       0.6600      0.99894
    178       0.6628      0.99891
    179       0.6649      0.99889
    180       0.6816      0.99869
    181       0.7100      0.99826
    182       0.7252      0.99797
    183       0.7298      0.99787
    184       0.7399      0.99765
    185       0.7593      0.99715
    186       0.7672      0.99691
    187       0.7692      0.99685
    188       0.8067      0.99543
    189       0.8262      0.99444
    190       0.8326      0.99408
    191       0.9235      0.98544
    192       1.0924      0.92593
    193       1.2558      0.70912
    194       1.2644      0.69116
    195       1.3562      0.47198
    196       1.5053      0.16757
    197       1.5852      0.08301
    198       2.0970      0.00054
    199       2.1516      0.00031
    200       2.2083      0.00018
    201       2.3719      0.00003
    202       2.6367      0.00000
    203       2.7742      0.00000
    204       2.8045      0.00000
    205       2.8535      0.00000
    206       2.9169      0.00000
    207       2.9368      0.00000
    208       3.0971      0.00000
    209       3.4396      0.00000
    210       3.5801      0.00000
    211       3.7696      0.00000
    212       3.9021      0.00000
    213       4.1784      0.00000
    214       4.3269      0.00000
    215       4.4914      0.00000
    216       4.6150      0.00000
    217       4.7486      0.00000
    218       4.8740      0.00000
    219       4.9118      0.00000
    220       5.0080      0.00000
    221       5.2105      0.00000
    222       5.2898      0.00000
    223       6.1218      0.00000
    224       6.4750      0.00000
    225       6.6295      0.00000
    226       6.7540      0.00000
    227       6.9215      0.00000
    228       7.0685      0.00000
    229       7.2849      0.00000
    230       7.3737      0.00000
    231       7.4155      0.00000
    232       7.4412      0.00000
    233       7.4837      0.00000
    234       7.5204      0.00000
    235       7.7418      0.00000
    236       7.9676      0.00000
    237       8.0669      0.00000
    238       8.3665      0.00000
    239       8.4748      0.00000
    240       8.5864      0.00000
    241       8.7504      0.00000
    242       8.8398      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5792      1.00000
      2      -6.8097      1.00000
      3      -5.9529      1.00000
      4      -5.3097      1.00000
      5      -5.0555      1.00000
      6      -4.4972      1.00000
      7      -4.4291      1.00000
      8      -4.3395      1.00000
      9      -4.2811      1.00000
     10      -3.9140      1.00000
     11      -3.6210      1.00000
     12      -3.4346      1.00000
     13      -3.3959      1.00000
     14      -3.3876      1.00000
     15      -3.3396      1.00000
     16      -3.2317      1.00000
     17      -3.1086      1.00000
     18      -2.9886      1.00000
     19      -2.9758      1.00000
     20      -2.9491      1.00000
     21      -2.6875      1.00000
     22      -2.5899      1.00000
     23      -2.5517      1.00000
     24      -2.5292      1.00000
     25      -2.5231      1.00000
     26      -2.4837      1.00000
     27      -2.4471      1.00000
     28      -2.3593      1.00000
     29      -2.3573      1.00000
     30      -2.3507      1.00000
     31      -2.3438      1.00000
     32      -2.3377      1.00000
     33      -2.3340      1.00000
     34      -2.3076      1.00000
     35      -2.2566      1.00000
     36      -2.1826      1.00000
     37      -2.1770      1.00000
     38      -2.1190      1.00000
     39      -2.1129      1.00000
     40      -2.0931      1.00000
     41      -2.0829      1.00000
     42      -2.0200      1.00000
     43      -2.0154      1.00000
     44      -1.9372      1.00000
     45      -1.9129      1.00000
     46      -1.9000      1.00000
     47      -1.8652      1.00000
     48      -1.8483      1.00000
     49      -1.8377      1.00000
     50      -1.8234      1.00000
     51      -1.8000      1.00000
     52      -1.7037      1.00000
     53      -1.7013      1.00000
     54      -1.6525      1.00000
     55      -1.6423      1.00000
     56      -1.6289      1.00000
     57      -1.6042      1.00000
     58      -1.5075      1.00000
     59      -1.4889      1.00000
     60      -1.4782      1.00000
     61      -1.4567      1.00000
     62      -1.3389      1.00000
     63      -1.3223      1.00000
     64      -1.2939      1.00000
     65      -1.2632      1.00000
     66      -1.2587      1.00000
     67      -1.2267      1.00000
     68      -1.2000      1.00000
     69      -1.1936      1.00000
     70      -1.1849      1.00000
     71      -1.1767      1.00000
     72      -1.1592      1.00000
     73      -1.0920      1.00000
     74      -1.0668      1.00000
     75      -1.0488      1.00000
     76      -1.0171      1.00000
     77      -1.0025      1.00000
     78      -0.9757      1.00000
     79      -0.9151      1.00000
     80      -0.9013      1.00000
     81      -0.8980      1.00000
     82      -0.8877      1.00000
     83      -0.8616      1.00000
     84      -0.8583      1.00000
     85      -0.8419      1.00000
     86      -0.8378      1.00000
     87      -0.8264      1.00000
     88      -0.8126      1.00000
     89      -0.8008      1.00000
     90      -0.7943      1.00000
     91      -0.7886      1.00000
     92      -0.7848      1.00000
     93      -0.7746      1.00000
     94      -0.7706      1.00000
     95      -0.7639      1.00000
     96      -0.7519      1.00000
     97      -0.7265      1.00000
     98      -0.7166      1.00000
     99      -0.6864      1.00000
    100      -0.6828      1.00000
    101      -0.6587      1.00000
    102      -0.6528      1.00000
    103      -0.6432      1.00000
    104      -0.6340      1.00000
    105      -0.6192      1.00000
    106      -0.6143      1.00000
    107      -0.6034      1.00000
    108      -0.5868      1.00000
    109      -0.5828      1.00000
    110      -0.5743      1.00000
    111      -0.5668      1.00000
    112      -0.5580      1.00000
    113      -0.5453      1.00000
    114      -0.5054      1.00000
    115      -0.4851      1.00000
    116      -0.4317      1.00000
    117      -0.3469      1.00000
    118      -0.2849      1.00000
    119      -0.2749      1.00000
    120      -0.2661      1.00000
    121      -0.2579      1.00000
    122      -0.2298      1.00000
    123      -0.2116      1.00000
    124      -0.1925      1.00000
    125      -0.1884      1.00000
    126      -0.1858      1.00000
    127      -0.1794      1.00000
    128      -0.1773      1.00000
    129      -0.1145      1.00000
    130      -0.0914      1.00000
    131      -0.0665      1.00000
    132      -0.0182      1.00000
    133       0.0062      1.00000
    134       0.0128      1.00000
    135       0.0202      1.00000
    136       0.0260      1.00000
    137       0.0936      1.00000
    138       0.1009      1.00000
    139       0.1144      1.00000
    140       0.1293      0.99999
    141       0.1422      0.99999
    142       0.1611      0.99999
    143       0.2011      0.99999
    144       0.2060      0.99999
    145       0.2121      0.99999
    146       0.2287      0.99999
    147       0.2320      0.99999
    148       0.2427      0.99998
    149       0.2453      0.99998
    150       0.2646      0.99998
    151       0.2991      0.99997
    152       0.3041      0.99997
    153       0.3188      0.99997
    154       0.3398      0.99996
    155       0.3473      0.99995
    156       0.3488      0.99995
    157       0.3569      0.99995
    158       0.3636      0.99995
    159       0.3882      0.99993
    160       0.3968      0.99992
    161       0.4342      0.99989
    162       0.4464      0.99987
    163       0.4834      0.99982
    164       0.5212      0.99974
    165       0.5298      0.99971
    166       0.5384      0.99969
    167       0.5415      0.99968
    168       0.5502      0.99965
    169       0.5586      0.99962
    170       0.5638      0.99960
    171       0.5912      0.99947
    172       0.6079      0.99937
    173       0.6140      0.99933
    174       0.6177      0.99931
    175       0.6232      0.99927
    176       0.6263      0.99924
    177       0.6346      0.99918
    178       0.6466      0.99907
    179       0.6492      0.99905
    180       0.6507      0.99903
    181       0.6577      0.99897
    182       0.6774      0.99874
    183       0.6861      0.99863
    184       0.7130      0.99820
    185       0.7230      0.99801
    186       0.7287      0.99790
    187       0.7346      0.99777
    188       0.7391      0.99767
    189       0.7437      0.99756
    190       0.7515      0.99736
    191       0.8182      0.99487
    192       0.8475      0.99314
    193       0.8837      0.99017
    194       0.9911      0.97177
    195       1.1292      0.89639
    196       1.1363      0.88963
    197       1.2554      0.71004
    198       1.4086      0.34597
    199       1.4253      0.30920
    200       1.5273      0.13900
    201       1.6718      0.03666
    202       1.7186      0.02329
    203       2.0022      0.00140
    204       2.4627      0.00001
    205       2.6852      0.00000
    206       2.8999      0.00000
    207       3.0498      0.00000
    208       3.3322      0.00000
    209       3.8039      0.00000
    210       4.0241      0.00000
    211       4.0440      0.00000
    212       4.1767      0.00000
    213       4.6100      0.00000
    214       4.8158      0.00000
    215       4.9482      0.00000
    216       5.0823      0.00000
    217       5.1299      0.00000
    218       5.3479      0.00000
    219       5.7597      0.00000
    220       5.8190      0.00000
    221       5.9667      0.00000
    222       6.0316      0.00000
    223       6.2381      0.00000
    224       6.2811      0.00000
    225       6.6673      0.00000
    226       6.7234      0.00000
    227       6.9555      0.00000
    228       7.3008      0.00000
    229       7.5438      0.00000
    230       7.6694      0.00000
    231       7.7651      0.00000
    232       7.8660      0.00000
    233       7.8942      0.00000
    234       7.9720      0.00000
    235       8.0881      0.00000
    236       8.1392      0.00000
    237       8.2917      0.00000
    238       8.3502      0.00000
    239       8.4613      0.00000
    240       8.6181      0.00000
    241       8.6501      0.00000
    242       8.6950      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.5786      1.00000
      2      -6.2592      1.00000
      3      -6.0978      1.00000
      4      -5.7339      1.00000
      5      -4.9129      1.00000
      6      -4.8125      1.00000
      7      -4.5208      1.00000
      8      -4.4893      1.00000
      9      -4.4256      1.00000
     10      -4.1020      1.00000
     11      -3.4928      1.00000
     12      -3.4692      1.00000
     13      -3.2804      1.00000
     14      -3.1028      1.00000
     15      -3.0195      1.00000
     16      -2.9592      1.00000
     17      -2.8091      1.00000
     18      -2.8046      1.00000
     19      -2.8038      1.00000
     20      -2.8015      1.00000
     21      -2.7465      1.00000
     22      -2.7010      1.00000
     23      -2.6506      1.00000
     24      -2.6495      1.00000
     25      -2.6472      1.00000
     26      -2.6369      1.00000
     27      -2.5599      1.00000
     28      -2.4783      1.00000
     29      -2.4440      1.00000
     30      -2.4334      1.00000
     31      -2.3771      1.00000
     32      -2.3363      1.00000
     33      -2.3155      1.00000
     34      -2.3126      1.00000
     35      -2.2835      1.00000
     36      -2.2531      1.00000
     37      -2.2514      1.00000
     38      -2.2502      1.00000
     39      -2.2256      1.00000
     40      -2.0278      1.00000
     41      -2.0213      1.00000
     42      -2.0067      1.00000
     43      -1.9800      1.00000
     44      -1.9551      1.00000
     45      -1.9494      1.00000
     46      -1.9428      1.00000
     47      -1.8213      1.00000
     48      -1.8092      1.00000
     49      -1.7905      1.00000
     50      -1.7845      1.00000
     51      -1.7796      1.00000
     52      -1.7549      1.00000
     53      -1.6502      1.00000
     54      -1.6299      1.00000
     55      -1.5330      1.00000
     56      -1.5203      1.00000
     57      -1.5111      1.00000
     58      -1.5083      1.00000
     59      -1.4838      1.00000
     60      -1.4751      1.00000
     61      -1.4680      1.00000
     62      -1.4554      1.00000
     63      -1.3769      1.00000
     64      -1.3476      1.00000
     65      -1.2684      1.00000
     66      -1.2630      1.00000
     67      -1.2398      1.00000
     68      -1.2308      1.00000
     69      -1.2292      1.00000
     70      -1.2050      1.00000
     71      -1.1700      1.00000
     72      -1.1675      1.00000
     73      -1.1657      1.00000
     74      -1.1365      1.00000
     75      -1.1227      1.00000
     76      -1.1120      1.00000
     77      -1.0956      1.00000
     78      -1.0581      1.00000
     79      -1.0514      1.00000
     80      -1.0485      1.00000
     81      -1.0428      1.00000
     82      -1.0230      1.00000
     83      -0.9548      1.00000
     84      -0.9431      1.00000
     85      -0.9063      1.00000
     86      -0.8918      1.00000
     87      -0.8871      1.00000
     88      -0.8778      1.00000
     89      -0.8594      1.00000
     90      -0.8495      1.00000
     91      -0.8280      1.00000
     92      -0.7904      1.00000
     93      -0.7843      1.00000
     94      -0.7769      1.00000
     95      -0.7701      1.00000
     96      -0.7145      1.00000
     97      -0.7115      1.00000
     98      -0.6662      1.00000
     99      -0.6514      1.00000
    100      -0.6421      1.00000
    101      -0.6382      1.00000
    102      -0.6328      1.00000
    103      -0.6299      1.00000
    104      -0.6220      1.00000
    105      -0.5800      1.00000
    106      -0.5766      1.00000
    107      -0.5624      1.00000
    108      -0.5557      1.00000
    109      -0.5096      1.00000
    110      -0.4653      1.00000
    111      -0.4467      1.00000
    112      -0.4372      1.00000
    113      -0.4335      1.00000
    114      -0.4245      1.00000
    115      -0.4073      1.00000
    116      -0.4035      1.00000
    117      -0.3628      1.00000
    118      -0.3452      1.00000
    119      -0.3313      1.00000
    120      -0.3307      1.00000
    121      -0.3269      1.00000
    122      -0.3183      1.00000
    123      -0.2766      1.00000
    124      -0.2698      1.00000
    125      -0.2663      1.00000
    126      -0.2583      1.00000
    127      -0.2470      1.00000
    128      -0.2410      1.00000
    129      -0.2016      1.00000
    130      -0.1873      1.00000
    131      -0.1712      1.00000
    132      -0.1621      1.00000
    133      -0.1484      1.00000
    134      -0.1462      1.00000
    135      -0.1390      1.00000
    136      -0.0253      1.00000
    137      -0.0195      1.00000
    138      -0.0155      1.00000
    139       0.0603      1.00000
    140       0.0657      1.00000
    141       0.1027      1.00000
    142       0.1456      0.99999
    143       0.1993      0.99999
    144       0.2088      0.99999
    145       0.2095      0.99999
    146       0.2343      0.99998
    147       0.2395      0.99998
    148       0.2490      0.99998
    149       0.2818      0.99998
    150       0.2833      0.99998
    151       0.2876      0.99997
    152       0.2912      0.99997
    153       0.3177      0.99997
    154       0.3226      0.99996
    155       0.3564      0.99995
    156       0.3685      0.99994
    157       0.3724      0.99994
    158       0.3789      0.99994
    159       0.3832      0.99993
    160       0.3876      0.99993
    161       0.3928      0.99993
    162       0.4121      0.99991
    163       0.4791      0.99983
    164       0.5207      0.99974
    165       0.5436      0.99967
    166       0.5628      0.99960
    167       0.5670      0.99958
    168       0.5832      0.99951
    169       0.5926      0.99946
    170       0.5950      0.99945
    171       0.6020      0.99941
    172       0.6084      0.99937
    173       0.6295      0.99922
    174       0.6314      0.99920
    175       0.6426      0.99911
    176       0.6428      0.99911
    177       0.6658      0.99888
    178       0.7025      0.99838
    179       0.7147      0.99817
    180       0.7239      0.99800
    181       0.7264      0.99794
    182       0.7282      0.99791
    183       0.7349      0.99776
    184       0.7361      0.99774
    185       0.7419      0.99760
    186       0.7476      0.99746
    187       0.7919      0.99605
    188       0.8021      0.99563
    189       0.8106      0.99524
    190       0.8114      0.99521
    191       0.8150      0.99503
    192       0.9268      0.98496
    193       0.9432      0.98232
    194       1.1941      0.81878
    195       1.6553      0.04298
    196       1.8132      0.00918
    197       1.9483      0.00239
    198       2.1818      0.00023
    199       2.3127      0.00006
    200       2.3369      0.00005
    201       2.3388      0.00005
    202       2.3425      0.00005
    203       2.5650      0.00001
    204       2.7676      0.00000
    205       2.9132      0.00000
    206       2.9153      0.00000
    207       2.9639      0.00000
    208       3.1011      0.00000
    209       3.5283      0.00000
    210       3.6009      0.00000
    211       3.6763      0.00000
    212       3.7841      0.00000
    213       3.8911      0.00000
    214       4.0113      0.00000
    215       4.0990      0.00000
    216       4.2428      0.00000
    217       4.2616      0.00000
    218       4.5644      0.00000
    219       5.6990      0.00000
    220       5.8895      0.00000
    221       5.9284      0.00000
    222       6.1236      0.00000
    223       6.1316      0.00000
    224       6.3045      0.00000
    225       6.3681      0.00000
    226       6.5052      0.00000
    227       6.8128      0.00000
    228       6.8431      0.00000
    229       6.9312      0.00000
    230       7.2824      0.00000
    231       7.6601      0.00000
    232       7.8578      0.00000
    233       7.9145      0.00000
    234       7.9442      0.00000
    235       7.9727      0.00000
    236       8.0530      0.00000
    237       8.2277      0.00000
    238       8.2985      0.00000
    239       8.4373      0.00000
    240       8.4591      0.00000
    241       8.5376      0.00000
    242       8.6015      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.5785      1.00000
      2      -6.3865      1.00000
      3      -5.9049      1.00000
      4      -5.4669      1.00000
      5      -5.3808      1.00000
      6      -5.0152      1.00000
      7      -4.5454      1.00000
      8      -4.3920      1.00000
      9      -4.2400      1.00000
     10      -3.9364      1.00000
     11      -3.4548      1.00000
     12      -3.4516      1.00000
     13      -3.3073      1.00000
     14      -2.9982      1.00000
     15      -2.9932      1.00000
     16      -2.8862      1.00000
     17      -2.8751      1.00000
     18      -2.8741      1.00000
     19      -2.8693      1.00000
     20      -2.8648      1.00000
     21      -2.8562      1.00000
     22      -2.6976      1.00000
     23      -2.6803      1.00000
     24      -2.6615      1.00000
     25      -2.6377      1.00000
     26      -2.4865      1.00000
     27      -2.4781      1.00000
     28      -2.4676      1.00000
     29      -2.4376      1.00000
     30      -2.4236      1.00000
     31      -2.4075      1.00000
     32      -2.3949      1.00000
     33      -2.3795      1.00000
     34      -2.3515      1.00000
     35      -2.3114      1.00000
     36      -2.2923      1.00000
     37      -2.2792      1.00000
     38      -2.2147      1.00000
     39      -2.1759      1.00000
     40      -2.0945      1.00000
     41      -2.0817      1.00000
     42      -2.0726      1.00000
     43      -1.9632      1.00000
     44      -1.9413      1.00000
     45      -1.9313      1.00000
     46      -1.9260      1.00000
     47      -1.8176      1.00000
     48      -1.8005      1.00000
     49      -1.7856      1.00000
     50      -1.7113      1.00000
     51      -1.7077      1.00000
     52      -1.7019      1.00000
     53      -1.6847      1.00000
     54      -1.6250      1.00000
     55      -1.5629      1.00000
     56      -1.5382      1.00000
     57      -1.5175      1.00000
     58      -1.5150      1.00000
     59      -1.4973      1.00000
     60      -1.4801      1.00000
     61      -1.3998      1.00000
     62      -1.3957      1.00000
     63      -1.3808      1.00000
     64      -1.3551      1.00000
     65      -1.3154      1.00000
     66      -1.3098      1.00000
     67      -1.2985      1.00000
     68      -1.2727      1.00000
     69      -1.2573      1.00000
     70      -1.2242      1.00000
     71      -1.1707      1.00000
     72      -1.1371      1.00000
     73      -1.0689      1.00000
     74      -1.0629      1.00000
     75      -1.0588      1.00000
     76      -1.0557      1.00000
     77      -1.0462      1.00000
     78      -1.0180      1.00000
     79      -1.0104      1.00000
     80      -1.0076      1.00000
     81      -0.9942      1.00000
     82      -0.9798      1.00000
     83      -0.9610      1.00000
     84      -0.9274      1.00000
     85      -0.9057      1.00000
     86      -0.9016      1.00000
     87      -0.8846      1.00000
     88      -0.8791      1.00000
     89      -0.8672      1.00000
     90      -0.8580      1.00000
     91      -0.8226      1.00000
     92      -0.8145      1.00000
     93      -0.8050      1.00000
     94      -0.7698      1.00000
     95      -0.7596      1.00000
     96      -0.7573      1.00000
     97      -0.7294      1.00000
     98      -0.7265      1.00000
     99      -0.7195      1.00000
    100      -0.7066      1.00000
    101      -0.7038      1.00000
    102      -0.6743      1.00000
    103      -0.6615      1.00000
    104      -0.6543      1.00000
    105      -0.6520      1.00000
    106      -0.6470      1.00000
    107      -0.6085      1.00000
    108      -0.6055      1.00000
    109      -0.5979      1.00000
    110      -0.5310      1.00000
    111      -0.5259      1.00000
    112      -0.5152      1.00000
    113      -0.4991      1.00000
    114      -0.4369      1.00000
    115      -0.4097      1.00000
    116      -0.3935      1.00000
    117      -0.3821      1.00000
    118      -0.3182      1.00000
    119      -0.2943      1.00000
    120      -0.2637      1.00000
    121      -0.2444      1.00000
    122      -0.2346      1.00000
    123      -0.2303      1.00000
    124      -0.2230      1.00000
    125      -0.2187      1.00000
    126      -0.2129      1.00000
    127      -0.2057      1.00000
    128      -0.1879      1.00000
    129      -0.1780      1.00000
    130      -0.1672      1.00000
    131      -0.1312      1.00000
    132      -0.0949      1.00000
    133      -0.0823      1.00000
    134      -0.0648      1.00000
    135      -0.0536      1.00000
    136      -0.0512      1.00000
    137      -0.0096      1.00000
    138       0.0263      1.00000
    139       0.0652      1.00000
    140       0.0857      1.00000
    141       0.0992      1.00000
    142       0.1363      0.99999
    143       0.1587      0.99999
    144       0.1774      0.99999
    145       0.1848      0.99999
    146       0.1936      0.99999
    147       0.2013      0.99999
    148       0.2229      0.99999
    149       0.2318      0.99999
    150       0.2362      0.99998
    151       0.2554      0.99998
    152       0.2710      0.99998
    153       0.2827      0.99998
    154       0.3009      0.99997
    155       0.3116      0.99997
    156       0.3256      0.99996
    157       0.3288      0.99996
    158       0.3708      0.99994
    159       0.3789      0.99994
    160       0.3825      0.99993
    161       0.4383      0.99988
    162       0.4576      0.99986
    163       0.4912      0.99980
    164       0.5047      0.99978
    165       0.5335      0.99970
    166       0.5618      0.99960
    167       0.5757      0.99954
    168       0.5977      0.99943
    169       0.6028      0.99940
    170       0.6078      0.99937
    171       0.6302      0.99921
    172       0.6444      0.99909
    173       0.6518      0.99902
    174       0.6537      0.99901
    175       0.6558      0.99898
    176       0.6576      0.99897
    177       0.6600      0.99894
    178       0.6637      0.99890
    179       0.6650      0.99889
    180       0.6796      0.99871
    181       0.7087      0.99828
    182       0.7262      0.99795
    183       0.7298      0.99787
    184       0.7392      0.99767
    185       0.7604      0.99712
    186       0.7670      0.99692
    187       0.7684      0.99688
    188       0.8005      0.99570
    189       0.8222      0.99466
    190       0.8348      0.99395
    191       0.9309      0.98433
    192       1.0879      0.92893
    193       1.2545      0.71190
    194       1.2622      0.69590
    195       1.3681      0.44233
    196       1.4931      0.18527
    197       1.5890      0.08011
    198       2.1044      0.00050
    199       2.1450      0.00034
    200       2.1967      0.00020
    201       2.3730      0.00003
    202       2.6172      0.00000
    203       2.7641      0.00000
    204       2.8001      0.00000
    205       2.8831      0.00000
    206       2.9119      0.00000
    207       2.9523      0.00000
    208       3.1079      0.00000
    209       3.4915      0.00000
    210       3.5742      0.00000
    211       3.7734      0.00000
    212       3.9209      0.00000
    213       4.1668      0.00000
    214       4.3424      0.00000
    215       4.4773      0.00000
    216       4.5825      0.00000
    217       4.7413      0.00000
    218       4.8606      0.00000
    219       4.9097      0.00000
    220       4.9918      0.00000
    221       5.2198      0.00000
    222       5.3347      0.00000
    223       6.1502      0.00000
    224       6.3375      0.00000
    225       6.6301      0.00000
    226       6.8291      0.00000
    227       6.9338      0.00000
    228       7.1034      0.00000
    229       7.2730      0.00000
    230       7.3775      0.00000
    231       7.4141      0.00000
    232       7.4337      0.00000
    233       7.4573      0.00000
    234       7.5179      0.00000
    235       7.7405      0.00000
    236       7.8982      0.00000
    237       8.0346      0.00000
    238       8.3794      0.00000
    239       8.5508      0.00000
    240       8.5976      0.00000
    241       8.6797      0.00000
    242       8.9128      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.5786      1.00000
      2      -6.2592      1.00000
      3      -6.0978      1.00000
      4      -5.7339      1.00000
      5      -4.9128      1.00000
      6      -4.8126      1.00000
      7      -4.5208      1.00000
      8      -4.4893      1.00000
      9      -4.4256      1.00000
     10      -4.1020      1.00000
     11      -3.4928      1.00000
     12      -3.4692      1.00000
     13      -3.2805      1.00000
     14      -3.1028      1.00000
     15      -3.0195      1.00000
     16      -2.9592      1.00000
     17      -2.8091      1.00000
     18      -2.8046      1.00000
     19      -2.8038      1.00000
     20      -2.8015      1.00000
     21      -2.7466      1.00000
     22      -2.7010      1.00000
     23      -2.6506      1.00000
     24      -2.6495      1.00000
     25      -2.6472      1.00000
     26      -2.6369      1.00000
     27      -2.5599      1.00000
     28      -2.4783      1.00000
     29      -2.4440      1.00000
     30      -2.4334      1.00000
     31      -2.3771      1.00000
     32      -2.3363      1.00000
     33      -2.3155      1.00000
     34      -2.3126      1.00000
     35      -2.2835      1.00000
     36      -2.2531      1.00000
     37      -2.2514      1.00000
     38      -2.2502      1.00000
     39      -2.2256      1.00000
     40      -2.0278      1.00000
     41      -2.0213      1.00000
     42      -2.0067      1.00000
     43      -1.9800      1.00000
     44      -1.9551      1.00000
     45      -1.9494      1.00000
     46      -1.9428      1.00000
     47      -1.8213      1.00000
     48      -1.8092      1.00000
     49      -1.7905      1.00000
     50      -1.7845      1.00000
     51      -1.7796      1.00000
     52      -1.7549      1.00000
     53      -1.6502      1.00000
     54      -1.6299      1.00000
     55      -1.5330      1.00000
     56      -1.5203      1.00000
     57      -1.5111      1.00000
     58      -1.5083      1.00000
     59      -1.4838      1.00000
     60      -1.4751      1.00000
     61      -1.4681      1.00000
     62      -1.4554      1.00000
     63      -1.3768      1.00000
     64      -1.3476      1.00000
     65      -1.2684      1.00000
     66      -1.2630      1.00000
     67      -1.2398      1.00000
     68      -1.2308      1.00000
     69      -1.2292      1.00000
     70      -1.2050      1.00000
     71      -1.1700      1.00000
     72      -1.1675      1.00000
     73      -1.1657      1.00000
     74      -1.1365      1.00000
     75      -1.1227      1.00000
     76      -1.1120      1.00000
     77      -1.0957      1.00000
     78      -1.0581      1.00000
     79      -1.0514      1.00000
     80      -1.0485      1.00000
     81      -1.0428      1.00000
     82      -1.0230      1.00000
     83      -0.9548      1.00000
     84      -0.9431      1.00000
     85      -0.9063      1.00000
     86      -0.8918      1.00000
     87      -0.8871      1.00000
     88      -0.8778      1.00000
     89      -0.8594      1.00000
     90      -0.8495      1.00000
     91      -0.8280      1.00000
     92      -0.7904      1.00000
     93      -0.7843      1.00000
     94      -0.7769      1.00000
     95      -0.7701      1.00000
     96      -0.7145      1.00000
     97      -0.7115      1.00000
     98      -0.6662      1.00000
     99      -0.6514      1.00000
    100      -0.6421      1.00000
    101      -0.6382      1.00000
    102      -0.6328      1.00000
    103      -0.6299      1.00000
    104      -0.6220      1.00000
    105      -0.5800      1.00000
    106      -0.5766      1.00000
    107      -0.5624      1.00000
    108      -0.5557      1.00000
    109      -0.5096      1.00000
    110      -0.4653      1.00000
    111      -0.4467      1.00000
    112      -0.4372      1.00000
    113      -0.4335      1.00000
    114      -0.4245      1.00000
    115      -0.4073      1.00000
    116      -0.4035      1.00000
    117      -0.3628      1.00000
    118      -0.3452      1.00000
    119      -0.3313      1.00000
    120      -0.3307      1.00000
    121      -0.3269      1.00000
    122      -0.3183      1.00000
    123      -0.2766      1.00000
    124      -0.2698      1.00000
    125      -0.2663      1.00000
    126      -0.2583      1.00000
    127      -0.2470      1.00000
    128      -0.2410      1.00000
    129      -0.2016      1.00000
    130      -0.1872      1.00000
    131      -0.1712      1.00000
    132      -0.1621      1.00000
    133      -0.1484      1.00000
    134      -0.1462      1.00000
    135      -0.1390      1.00000
    136      -0.0253      1.00000
    137      -0.0195      1.00000
    138      -0.0155      1.00000
    139       0.0603      1.00000
    140       0.0657      1.00000
    141       0.1027      1.00000
    142       0.1456      0.99999
    143       0.1993      0.99999
    144       0.2088      0.99999
    145       0.2095      0.99999
    146       0.2343      0.99998
    147       0.2395      0.99998
    148       0.2490      0.99998
    149       0.2818      0.99998
    150       0.2833      0.99998
    151       0.2876      0.99997
    152       0.2912      0.99997
    153       0.3177      0.99997
    154       0.3226      0.99996
    155       0.3564      0.99995
    156       0.3685      0.99994
    157       0.3724      0.99994
    158       0.3789      0.99994
    159       0.3832      0.99993
    160       0.3876      0.99993
    161       0.3928      0.99993
    162       0.4121      0.99991
    163       0.4791      0.99983
    164       0.5207      0.99974
    165       0.5436      0.99967
    166       0.5628      0.99960
    167       0.5670      0.99958
    168       0.5832      0.99951
    169       0.5926      0.99946
    170       0.5950      0.99945
    171       0.6021      0.99941
    172       0.6084      0.99937
    173       0.6295      0.99922
    174       0.6314      0.99920
    175       0.6426      0.99911
    176       0.6428      0.99911
    177       0.6658      0.99888
    178       0.7025      0.99838
    179       0.7147      0.99817
    180       0.7239      0.99800
    181       0.7264      0.99794
    182       0.7282      0.99791
    183       0.7349      0.99776
    184       0.7361      0.99774
    185       0.7419      0.99760
    186       0.7476      0.99746
    187       0.7919      0.99605
    188       0.8021      0.99563
    189       0.8106      0.99524
    190       0.8114      0.99521
    191       0.8150      0.99503
    192       0.9268      0.98496
    193       0.9432      0.98232
    194       1.1942      0.81876
    195       1.6553      0.04298
    196       1.8131      0.00918
    197       1.9483      0.00239
    198       2.1818      0.00023
    199       2.3127      0.00006
    200       2.3369      0.00005
    201       2.3388      0.00005
    202       2.3425      0.00005
    203       2.5650      0.00001
    204       2.7676      0.00000
    205       2.9132      0.00000
    206       2.9153      0.00000
    207       2.9639      0.00000
    208       3.1011      0.00000
    209       3.5282      0.00000
    210       3.6008      0.00000
    211       3.6763      0.00000
    212       3.7841      0.00000
    213       3.8911      0.00000
    214       4.0114      0.00000
    215       4.0989      0.00000
    216       4.2429      0.00000
    217       4.2616      0.00000
    218       4.5644      0.00000
    219       5.6991      0.00000
    220       5.8895      0.00000
    221       5.9285      0.00000
    222       6.1235      0.00000
    223       6.1317      0.00000
    224       6.3045      0.00000
    225       6.3680      0.00000
    226       6.5052      0.00000
    227       6.8127      0.00000
    228       6.8431      0.00000
    229       6.9311      0.00000
    230       7.2826      0.00000
    231       7.6606      0.00000
    232       7.8581      0.00000
    233       7.9141      0.00000
    234       7.9441      0.00000
    235       7.9728      0.00000
    236       8.0530      0.00000
    237       8.2280      0.00000
    238       8.2987      0.00000
    239       8.4371      0.00000
    240       8.4647      0.00000
    241       8.5402      0.00000
    242       8.5816      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5853      1.00000
      2      -7.0674      1.00000
      3      -6.0550      1.00000
      4      -5.3978      1.00000
      5      -4.4798      1.00000
      6      -4.4110      1.00000
      7      -3.9109      1.00000
      8      -3.8785      1.00000
      9      -3.8770      1.00000
     10      -3.8746      1.00000
     11      -3.8729      1.00000
     12      -3.8722      1.00000
     13      -3.6052      1.00000
     14      -3.0839      1.00000
     15      -3.0733      1.00000
     16      -3.0645      1.00000
     17      -3.0629      1.00000
     18      -3.0628      1.00000
     19      -3.0309      1.00000
     20      -2.8050      1.00000
     21      -2.2796      1.00000
     22      -2.2639      1.00000
     23      -2.2404      1.00000
     24      -2.2370      1.00000
     25      -2.2354      1.00000
     26      -2.1138      1.00000
     27      -1.7783      1.00000
     28      -1.7415      1.00000
     29      -1.7401      1.00000
     30      -1.7347      1.00000
     31      -1.7320      1.00000
     32      -1.7184      1.00000
     33      -1.5865      1.00000
     34      -1.5713      1.00000
     35      -1.5706      1.00000
     36      -1.5652      1.00000
     37      -1.5647      1.00000
     38      -1.5510      1.00000
     39      -1.5503      1.00000
     40      -1.5447      1.00000
     41      -1.5393      1.00000
     42      -1.5204      1.00000
     43      -1.5185      1.00000
     44      -1.5140      1.00000
     45      -1.5132      1.00000
     46      -1.5066      1.00000
     47      -1.5059      1.00000
     48      -1.5052      1.00000
     49      -1.2891      1.00000
     50      -1.2379      1.00000
     51      -1.2096      1.00000
     52      -1.2017      1.00000
     53      -1.1954      1.00000
     54      -1.1859      1.00000
     55      -1.1806      1.00000
     56      -1.1410      1.00000
     57      -1.0814      1.00000
     58      -1.0701      1.00000
     59      -0.8388      1.00000
     60      -0.8072      1.00000
     61      -0.7944      1.00000
     62      -0.7889      1.00000
     63      -0.7870      1.00000
     64      -0.7456      1.00000
     65      -0.6687      1.00000
     66      -0.6259      1.00000
     67      -0.6247      1.00000
     68      -0.6028      1.00000
     69      -0.5952      1.00000
     70      -0.5094      1.00000
     71      -0.5091      1.00000
     72      -0.4970      1.00000
     73      -0.4963      1.00000
     74      -0.4785      1.00000
     75      -0.4451      1.00000
     76      -0.4135      1.00000
     77      -0.3268      1.00000
     78      -0.2854      1.00000
     79      -0.2680      1.00000
     80      -0.2453      1.00000
     81      -0.2247      1.00000
     82      -0.2105      1.00000
     83      -0.2016      1.00000
     84      -0.1867      1.00000
     85      -0.1844      1.00000
     86      -0.1796      1.00000
     87      -0.1740      1.00000
     88      -0.1705      1.00000
     89      -0.1655      1.00000
     90      -0.1645      1.00000
     91      -0.1513      1.00000
     92      -0.1513      1.00000
     93      -0.1232      1.00000
     94      -0.0986      1.00000
     95      -0.0978      1.00000
     96      -0.0628      1.00000
     97      -0.0500      1.00000
     98      -0.0500      1.00000
     99      -0.0421      1.00000
    100      -0.0392      1.00000
    101      -0.0243      1.00000
    102      -0.0241      1.00000
    103      -0.0164      1.00000
    104      -0.0155      1.00000
    105      -0.0145      1.00000
    106      -0.0138      1.00000
    107      -0.0130      1.00000
    108      -0.0120      1.00000
    109       0.0519      1.00000
    110       0.0560      1.00000
    111       0.0567      1.00000
    112       0.1025      1.00000
    113       0.1745      0.99999
    114       0.1783      0.99999
    115       0.1844      0.99999
    116       0.1890      0.99999
    117       0.2098      0.99999
    118       0.3212      0.99996
    119       0.3544      0.99995
    120       0.3619      0.99995
    121       0.3741      0.99994
    122       0.3746      0.99994
    123       0.3997      0.99992
    124       0.4224      0.99990
    125       0.4500      0.99987
    126       0.4595      0.99986
    127       0.4613      0.99985
    128       0.4630      0.99985
    129       0.4723      0.99984
    130       0.5545      0.99963
    131       0.5554      0.99963
    132       0.7242      0.99799
    133       0.7320      0.99783
    134       0.7639      0.99701
    135       0.7663      0.99694
    136       0.7687      0.99687
    137       0.7703      0.99682
    138       0.8397      0.99365
    139       0.8675      0.99163
    140       0.8855      0.99000
    141       0.8892      0.98962
    142       0.8957      0.98893
    143       0.8969      0.98880
    144       0.8989      0.98858
    145       0.9161      0.98646
    146       0.9171      0.98632
    147       1.0293      0.95917
    148       1.0310      0.95849
    149       1.0454      0.95238
    150       1.0474      0.95146
    151       1.0493      0.95056
    152       1.0886      0.92848
    153       1.0964      0.92314
    154       1.0985      0.92164
    155       1.1238      0.90127
    156       1.1262      0.89916
    157       1.1272      0.89823
    158       1.1306      0.89503
    159       1.1341      0.89172
    160       1.1537      0.87132
    161       1.1564      0.86830
    162       1.1659      0.85694
    163       1.1682      0.85418
    164       1.1734      0.84759
    165       1.1923      0.82147
    166       1.2096      0.79474
    167       1.2106      0.79308
    168       1.2235      0.77118
    169       1.2318      0.75621
    170       1.2375      0.74537
    171       1.2531      0.71466
    172       1.2533      0.71441
    173       1.2555      0.70985
    174       1.2693      0.68061
    175       1.2743      0.66966
    176       1.2751      0.66790
    177       1.2806      0.65562
    178       1.2843      0.64712
    179       1.2889      0.63669
    180       1.3272      0.54439
    181       1.3272      0.54435
    182       1.3302      0.53677
    183       1.3309      0.53521
    184       1.3320      0.53235
    185       1.3376      0.51851
    186       1.3573      0.46920
    187       1.3914      0.38589
    188       1.3981      0.37015
    189       1.4028      0.35920
    190       1.4031      0.35867
    191       1.4080      0.34737
    192       1.4176      0.32606
    193       1.4814      0.20345
    194       1.4835      0.20014
    195       1.5350      0.13011
    196       1.5424      0.12189
    197       1.5450      0.11915
    198       1.5565      0.10758
    199       1.5572      0.10695
    200       1.5572      0.10689
    201       1.8537      0.00613
    202       2.2410      0.00013
    203       2.3316      0.00005
    204       2.3583      0.00004
    205       2.3644      0.00004
    206       2.3716      0.00003
    207       3.0267      0.00000
    208       4.2217      0.00000
    209       4.4878      0.00000
    210       4.5440      0.00000
    211       4.5626      0.00000
    212       4.5928      0.00000
    213       5.0900      0.00000
    214       5.6401      0.00000
    215       5.9524      0.00000
    216       6.0734      0.00000
    217       6.3031      0.00000
    218       6.3103      0.00000
    219       6.4864      0.00000
    220       6.5378      0.00000
    221       6.5392      0.00000
    222       6.6283      0.00000
    223       6.6949      0.00000
    224       6.8341      0.00000
    225       6.8465      0.00000
    226       6.9450      0.00000
    227       7.0989      0.00000
    228       7.1569      0.00000
    229       7.2435      0.00000
    230       7.2743      0.00000
    231       7.3424      0.00000
    232       7.6400      0.00000
    233       7.8244      0.00000
    234       8.0770      0.00000
    235       8.2544      0.00000
    236       8.2799      0.00000
    237       8.4927      0.00000
    238       8.5078      0.00000
    239       8.6248      0.00000
    240       8.7293      0.00000
    241       8.8547      0.00000
    242       9.1279      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5845      1.00000
      2      -6.8431      1.00000
      3      -5.9679      1.00000
      4      -5.3209      1.00000
      5      -5.0410      1.00000
      6      -4.5027      1.00000
      7      -4.4525      1.00000
      8      -4.3080      1.00000
      9      -4.2164      1.00000
     10      -3.8883      1.00000
     11      -3.5723      1.00000
     12      -3.3298      1.00000
     13      -3.2351      1.00000
     14      -3.2090      1.00000
     15      -3.1314      1.00000
     16      -2.9405      1.00000
     17      -2.7848      1.00000
     18      -2.6841      1.00000
     19      -2.6549      1.00000
     20      -2.6444      1.00000
     21      -2.4912      1.00000
     22      -2.2369      1.00000
     23      -2.2206      1.00000
     24      -2.1817      1.00000
     25      -2.1440      1.00000
     26      -2.0714      1.00000
     27      -1.9145      1.00000
     28      -1.9120      1.00000
     29      -1.8888      1.00000
     30      -1.8716      1.00000
     31      -1.8670      1.00000
     32      -1.8392      1.00000
     33      -1.7780      1.00000
     34      -1.7378      1.00000
     35      -1.7333      1.00000
     36      -1.6557      1.00000
     37      -1.6554      1.00000
     38      -1.6338      1.00000
     39      -1.6217      1.00000
     40      -1.5677      1.00000
     41      -1.5555      1.00000
     42      -1.4999      1.00000
     43      -1.4975      1.00000
     44      -1.3928      1.00000
     45      -1.3722      1.00000
     46      -1.3710      1.00000
     47      -1.3451      1.00000
     48      -1.3353      1.00000
     49      -1.2769      1.00000
     50      -1.2688      1.00000
     51      -1.2542      1.00000
     52      -1.1816      1.00000
     53      -1.1689      1.00000
     54      -1.0984      1.00000
     55      -1.0775      1.00000
     56      -1.0500      1.00000
     57      -1.0461      1.00000
     58      -0.9275      1.00000
     59      -0.9145      1.00000
     60      -0.8959      1.00000
     61      -0.8540      1.00000
     62      -0.8379      1.00000
     63      -0.8194      1.00000
     64      -0.7741      1.00000
     65      -0.7239      1.00000
     66      -0.6718      1.00000
     67      -0.6339      1.00000
     68      -0.6153      1.00000
     69      -0.6019      1.00000
     70      -0.6017      1.00000
     71      -0.5719      1.00000
     72      -0.5256      1.00000
     73      -0.4824      1.00000
     74      -0.4641      1.00000
     75      -0.4593      1.00000
     76      -0.3949      1.00000
     77      -0.3729      1.00000
     78      -0.3630      1.00000
     79      -0.3354      1.00000
     80      -0.3284      1.00000
     81      -0.2873      1.00000
     82      -0.2673      1.00000
     83      -0.2563      1.00000
     84      -0.2482      1.00000
     85      -0.2289      1.00000
     86      -0.2089      1.00000
     87      -0.2033      1.00000
     88      -0.2003      1.00000
     89      -0.1707      1.00000
     90      -0.1693      1.00000
     91      -0.1624      1.00000
     92      -0.1548      1.00000
     93      -0.1407      1.00000
     94      -0.1383      1.00000
     95      -0.1257      1.00000
     96      -0.1197      1.00000
     97      -0.1083      1.00000
     98      -0.1010      1.00000
     99      -0.1008      1.00000
    100      -0.0942      1.00000
    101      -0.0823      1.00000
    102      -0.0537      1.00000
    103      -0.0369      1.00000
    104      -0.0290      1.00000
    105       0.0031      1.00000
    106       0.0141      1.00000
    107       0.0178      1.00000
    108       0.0379      1.00000
    109       0.0462      1.00000
    110       0.0598      1.00000
    111       0.0622      1.00000
    112       0.0782      1.00000
    113       0.0944      1.00000
    114       0.1351      0.99999
    115       0.1439      0.99999
    116       0.1574      0.99999
    117       0.1790      0.99999
    118       0.2442      0.99998
    119       0.2894      0.99997
    120       0.3604      0.99995
    121       0.3685      0.99994
    122       0.3896      0.99993
    123       0.4182      0.99991
    124       0.4388      0.99988
    125       0.4611      0.99985
    126       0.4748      0.99983
    127       0.4890      0.99981
    128       0.5253      0.99972
    129       0.5513      0.99964
    130       0.5758      0.99954
    131       0.5810      0.99952
    132       0.6225      0.99927
    133       0.6383      0.99915
    134       0.6678      0.99886
    135       0.6891      0.99858
    136       0.7039      0.99836
    137       0.7400      0.99765
    138       0.7679      0.99689
    139       0.7692      0.99685
    140       0.7974      0.99583
    141       0.7998      0.99573
    142       0.8303      0.99422
    143       0.8587      0.99233
    144       0.8690      0.99150
    145       0.8693      0.99148
    146       0.8853      0.99002
    147       0.9175      0.98627
    148       0.9255      0.98514
    149       0.9436      0.98225
    150       0.9543      0.98029
    151       0.9895      0.97221
    152       1.0095      0.96625
    153       1.0099      0.96612
    154       1.0388      0.95526
    155       1.0639      0.94324
    156       1.0765      0.93608
    157       1.0772      0.93566
    158       1.0926      0.92581
    159       1.0953      0.92393
    160       1.1348      0.89110
    161       1.1542      0.87075
    162       1.1597      0.86445
    163       1.1803      0.83844
    164       1.2008      0.80864
    165       1.2408      0.73920
    166       1.2414      0.73797
    167       1.2557      0.70938
    168       1.2605      0.69935
    169       1.2757      0.66650
    170       1.2847      0.64624
    171       1.3251      0.54956
    172       1.3308      0.53533
    173       1.3405      0.51111
    174       1.3534      0.47881
    175       1.3563      0.47156
    176       1.3770      0.42067
    177       1.4111      0.34043
    178       1.4123      0.33771
    179       1.4179      0.32534
    180       1.4316      0.29601
    181       1.4422      0.27439
    182       1.4483      0.26247
    183       1.4730      0.21756
    184       1.4765      0.21150
    185       1.4915      0.18765
    186       1.5184      0.14996
    187       1.5232      0.14394
    188       1.5267      0.13979
    189       1.5491      0.11495
    190       1.5500      0.11405
    191       1.5665      0.09834
    192       1.5830      0.08466
    193       1.5906      0.07897
    194       1.6473      0.04636
    195       1.7555      0.01622
    196       1.7774      0.01307
    197       1.7822      0.01246
    198       1.9373      0.00267
    199       1.9895      0.00158
    200       2.0203      0.00117
    201       2.1232      0.00042
    202       2.2086      0.00018
    203       2.3717      0.00003
    204       2.6679      0.00000
    205       3.0637      0.00000
    206       3.0910      0.00000
    207       3.2010      0.00000
    208       3.6401      0.00000
    209       4.1693      0.00000
    210       4.2393      0.00000
    211       4.4172      0.00000
    212       4.4223      0.00000
    213       4.8870      0.00000
    214       5.0815      0.00000
    215       5.1733      0.00000
    216       5.2734      0.00000
    217       5.2735      0.00000
    218       5.4846      0.00000
    219       5.7685      0.00000
    220       5.9692      0.00000
    221       6.1584      0.00000
    222       6.2383      0.00000
    223       6.2654      0.00000
    224       6.3942      0.00000
    225       6.9242      0.00000
    226       6.9441      0.00000
    227       7.1573      0.00000
    228       7.5055      0.00000
    229       7.5986      0.00000
    230       7.7610      0.00000
    231       7.8725      0.00000
    232       7.9218      0.00000
    233       7.9489      0.00000
    234       8.1001      0.00000
    235       8.1680      0.00000
    236       8.2792      0.00000
    237       8.3944      0.00000
    238       8.5609      0.00000
    239       8.6143      0.00000
    240       8.7080      0.00000
    241       8.7636      0.00000
    242       8.8825      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.5837      1.00000
      2      -6.2921      1.00000
      3      -6.1284      1.00000
      4      -5.7427      1.00000
      5      -4.9335      1.00000
      6      -4.7097      1.00000
      7      -4.5610      1.00000
      8      -4.5330      1.00000
      9      -4.4126      1.00000
     10      -4.1077      1.00000
     11      -3.4208      1.00000
     12      -3.3690      1.00000
     13      -3.1787      1.00000
     14      -2.9216      1.00000
     15      -2.6439      1.00000
     16      -2.5681      1.00000
     17      -2.4879      1.00000
     18      -2.4853      1.00000
     19      -2.4813      1.00000
     20      -2.4750      1.00000
     21      -2.3521      1.00000
     22      -2.3286      1.00000
     23      -2.2742      1.00000
     24      -2.2738      1.00000
     25      -2.2645      1.00000
     26      -2.2599      1.00000
     27      -2.1963      1.00000
     28      -2.1134      1.00000
     29      -2.0898      1.00000
     30      -2.0237      1.00000
     31      -1.9269      1.00000
     32      -1.9067      1.00000
     33      -1.8980      1.00000
     34      -1.8946      1.00000
     35      -1.8578      1.00000
     36      -1.6804      1.00000
     37      -1.6430      1.00000
     38      -1.6392      1.00000
     39      -1.6383      1.00000
     40      -1.5099      1.00000
     41      -1.5079      1.00000
     42      -1.4759      1.00000
     43      -1.4598      1.00000
     44      -1.4535      1.00000
     45      -1.4483      1.00000
     46      -1.4048      1.00000
     47      -1.3144      1.00000
     48      -1.2262      1.00000
     49      -1.1936      1.00000
     50      -1.1913      1.00000
     51      -1.1760      1.00000
     52      -1.1731      1.00000
     53      -1.0460      1.00000
     54      -1.0072      1.00000
     55      -0.9973      1.00000
     56      -0.9861      1.00000
     57      -0.9840      1.00000
     58      -0.9820      1.00000
     59      -0.9730      1.00000
     60      -0.9565      1.00000
     61      -0.9151      1.00000
     62      -0.8935      1.00000
     63      -0.7856      1.00000
     64      -0.7689      1.00000
     65      -0.6739      1.00000
     66      -0.6642      1.00000
     67      -0.6543      1.00000
     68      -0.6359      1.00000
     69      -0.6280      1.00000
     70      -0.6135      1.00000
     71      -0.6131      1.00000
     72      -0.5572      1.00000
     73      -0.5559      1.00000
     74      -0.5495      1.00000
     75      -0.5447      1.00000
     76      -0.5296      1.00000
     77      -0.5167      1.00000
     78      -0.4530      1.00000
     79      -0.4488      1.00000
     80      -0.4403      1.00000
     81      -0.4208      1.00000
     82      -0.4099      1.00000
     83      -0.3375      1.00000
     84      -0.3038      1.00000
     85      -0.2989      1.00000
     86      -0.2900      1.00000
     87      -0.2697      1.00000
     88      -0.2529      1.00000
     89      -0.2270      1.00000
     90      -0.2086      1.00000
     91      -0.1973      1.00000
     92      -0.1730      1.00000
     93      -0.1685      1.00000
     94      -0.1632      1.00000
     95      -0.1454      1.00000
     96      -0.0808      1.00000
     97      -0.0579      1.00000
     98      -0.0485      1.00000
     99      -0.0221      1.00000
    100      -0.0196      1.00000
    101      -0.0134      1.00000
    102       0.0447      1.00000
    103       0.0498      1.00000
    104       0.0498      1.00000
    105       0.0571      1.00000
    106       0.0855      1.00000
    107       0.0941      1.00000
    108       0.1081      1.00000
    109       0.1181      1.00000
    110       0.1211      1.00000
    111       0.1220      1.00000
    112       0.1442      0.99999
    113       0.1574      0.99999
    114       0.1643      0.99999
    115       0.2105      0.99999
    116       0.2297      0.99999
    117       0.2405      0.99998
    118       0.2489      0.99998
    119       0.2771      0.99998
    120       0.2812      0.99998
    121       0.2913      0.99997
    122       0.3068      0.99997
    123       0.3488      0.99995
    124       0.3826      0.99993
    125       0.3915      0.99993
    126       0.4042      0.99992
    127       0.4065      0.99992
    128       0.4303      0.99989
    129       0.4566      0.99986
    130       0.4577      0.99986
    131       0.4747      0.99983
    132       0.4863      0.99981
    133       0.4938      0.99980
    134       0.4947      0.99980
    135       0.5195      0.99974
    136       0.6046      0.99939
    137       0.6585      0.99896
    138       0.6736      0.99879
    139       0.7265      0.99794
    140       0.7383      0.99769
    141       0.7594      0.99714
    142       0.8221      0.99467
    143       0.8406      0.99359
    144       0.8485      0.99307
    145       0.8876      0.98979
    146       0.9075      0.98756
    147       0.9193      0.98602
    148       0.9313      0.98427
    149       0.9587      0.97942
    150       0.9690      0.97723
    151       1.0159      0.96411
    152       1.0185      0.96320
    153       1.0299      0.95892
    154       1.0313      0.95839
    155       1.0604      0.94509
    156       1.0840      0.93151
    157       1.0867      0.92974
    158       1.0879      0.92892
    159       1.1118      0.91149
    160       1.1120      0.91130
    161       1.1251      0.90009
    162       1.1466      0.87903
    163       1.1750      0.84542
    164       1.2367      0.74696
    165       1.2485      0.72405
    166       1.2606      0.69926
    167       1.2746      0.66901
    168       1.2897      0.63480
    169       1.2955      0.62128
    170       1.3456      0.49846
    171       1.3472      0.49449
    172       1.3518      0.48298
    173       1.3538      0.47785
    174       1.3656      0.44863
    175       1.3712      0.43486
    176       1.3764      0.42205
    177       1.4044      0.35564
    178       1.4197      0.32140
    179       1.4387      0.28134
    180       1.4910      0.18837
    181       1.4949      0.18256
    182       1.5025      0.17148
    183       1.5098      0.16126
    184       1.5196      0.14850
    185       1.5218      0.14569
    186       1.5251      0.14172
    187       1.6055      0.06881
    188       1.6205      0.05981
    189       1.6358      0.05174
    190       1.6392      0.05007
    191       1.6405      0.04949
    192       1.7019      0.02739
    193       1.7457      0.01785
    194       1.7610      0.01536
    195       2.1620      0.00028
    196       2.2093      0.00018
    197       2.3067      0.00007
    198       2.5262      0.00001
    199       2.7901      0.00000
    200       2.8319      0.00000
    201       2.8519      0.00000
    202       2.8612      0.00000
    203       2.9115      0.00000
    204       3.1241      0.00000
    205       3.2935      0.00000
    206       3.3170      0.00000
    207       3.3393      0.00000
    208       3.3725      0.00000
    209       3.7495      0.00000
    210       3.8525      0.00000
    211       3.8625      0.00000
    212       4.0292      0.00000
    213       4.0615      0.00000
    214       4.1781      0.00000
    215       4.3730      0.00000
    216       4.4582      0.00000
    217       4.4981      0.00000
    218       4.7914      0.00000
    219       5.7281      0.00000
    220       6.0317      0.00000
    221       6.1547      0.00000
    222       6.2658      0.00000
    223       6.3433      0.00000
    224       6.3481      0.00000
    225       6.4418      0.00000
    226       6.5985      0.00000
    227       6.8496      0.00000
    228       6.8698      0.00000
    229       7.2761      0.00000
    230       7.6459      0.00000
    231       7.6796      0.00000
    232       8.0023      0.00000
    233       8.0483      0.00000
    234       8.0667      0.00000
    235       8.1958      0.00000
    236       8.2113      0.00000
    237       8.3946      0.00000
    238       8.4789      0.00000
    239       8.5014      0.00000
    240       8.5280      0.00000
    241       8.5751      0.00000
    242       8.8847      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5846      1.00000
      2      -6.8422      1.00000
      3      -5.9606      1.00000
      4      -5.3216      1.00000
      5      -5.0638      1.00000
      6      -4.4965      1.00000
      7      -4.4173      1.00000
      8      -4.3174      1.00000
      9      -4.2576      1.00000
     10      -3.8705      1.00000
     11      -3.5305      1.00000
     12      -3.3317      1.00000
     13      -3.2466      1.00000
     14      -3.2111      1.00000
     15      -3.1695      1.00000
     16      -2.9325      1.00000
     17      -2.7843      1.00000
     18      -2.6899      1.00000
     19      -2.6661      1.00000
     20      -2.6347      1.00000
     21      -2.4608      1.00000
     22      -2.2444      1.00000
     23      -2.2198      1.00000
     24      -2.1721      1.00000
     25      -2.1486      1.00000
     26      -2.0828      1.00000
     27      -1.9154      1.00000
     28      -1.9122      1.00000
     29      -1.8920      1.00000
     30      -1.8707      1.00000
     31      -1.8666      1.00000
     32      -1.8341      1.00000
     33      -1.7688      1.00000
     34      -1.7367      1.00000
     35      -1.7311      1.00000
     36      -1.6679      1.00000
     37      -1.6522      1.00000
     38      -1.6273      1.00000
     39      -1.6193      1.00000
     40      -1.5747      1.00000
     41      -1.5578      1.00000
     42      -1.5008      1.00000
     43      -1.4928      1.00000
     44      -1.4238      1.00000
     45      -1.3725      1.00000
     46      -1.3647      1.00000
     47      -1.3433      1.00000
     48      -1.3315      1.00000
     49      -1.2781      1.00000
     50      -1.2623      1.00000
     51      -1.2509      1.00000
     52      -1.1863      1.00000
     53      -1.1778      1.00000
     54      -1.0889      1.00000
     55      -1.0645      1.00000
     56      -1.0541      1.00000
     57      -1.0340      1.00000
     58      -0.9355      1.00000
     59      -0.9056      1.00000
     60      -0.8928      1.00000
     61      -0.8604      1.00000
     62      -0.8367      1.00000
     63      -0.8231      1.00000
     64      -0.7830      1.00000
     65      -0.7318      1.00000
     66      -0.6693      1.00000
     67      -0.6433      1.00000
     68      -0.6144      1.00000
     69      -0.5976      1.00000
     70      -0.5955      1.00000
     71      -0.5677      1.00000
     72      -0.5327      1.00000
     73      -0.4797      1.00000
     74      -0.4652      1.00000
     75      -0.4566      1.00000
     76      -0.4003      1.00000
     77      -0.3762      1.00000
     78      -0.3625      1.00000
     79      -0.3363      1.00000
     80      -0.3177      1.00000
     81      -0.2760      1.00000
     82      -0.2656      1.00000
     83      -0.2570      1.00000
     84      -0.2435      1.00000
     85      -0.2391      1.00000
     86      -0.2268      1.00000
     87      -0.2060      1.00000
     88      -0.1957      1.00000
     89      -0.1788      1.00000
     90      -0.1680      1.00000
     91      -0.1616      1.00000
     92      -0.1566      1.00000
     93      -0.1469      1.00000
     94      -0.1416      1.00000
     95      -0.1350      1.00000
     96      -0.1197      1.00000
     97      -0.1041      1.00000
     98      -0.0981      1.00000
     99      -0.0936      1.00000
    100      -0.0893      1.00000
    101      -0.0733      1.00000
    102      -0.0533      1.00000
    103      -0.0397      1.00000
    104      -0.0278      1.00000
    105       0.0037      1.00000
    106       0.0139      1.00000
    107       0.0232      1.00000
    108       0.0370      1.00000
    109       0.0429      1.00000
    110       0.0530      1.00000
    111       0.0594      1.00000
    112       0.0792      1.00000
    113       0.0984      1.00000
    114       0.1385      0.99999
    115       0.1483      0.99999
    116       0.1542      0.99999
    117       0.1961      0.99999
    118       0.2586      0.99998
    119       0.2807      0.99998
    120       0.3558      0.99995
    121       0.3768      0.99994
    122       0.3891      0.99993
    123       0.4153      0.99991
    124       0.4469      0.99987
    125       0.4611      0.99985
    126       0.4772      0.99983
    127       0.4860      0.99981
    128       0.5384      0.99969
    129       0.5520      0.99964
    130       0.5653      0.99959
    131       0.5857      0.99950
    132       0.6139      0.99933
    133       0.6374      0.99916
    134       0.6696      0.99884
    135       0.7028      0.99838
    136       0.7065      0.99832
    137       0.7377      0.99770
    138       0.7620      0.99707
    139       0.7712      0.99679
    140       0.7889      0.99617
    141       0.7997      0.99573
    142       0.8182      0.99487
    143       0.8581      0.99238
    144       0.8682      0.99157
    145       0.8709      0.99134
    146       0.8819      0.99034
    147       0.9092      0.98736
    148       0.9198      0.98596
    149       0.9448      0.98205
    150       0.9483      0.98141
    151       0.9843      0.97358
    152       1.0060      0.96739
    153       1.0193      0.96289
    154       1.0358      0.95654
    155       1.0513      0.94964
    156       1.0784      0.93500
    157       1.0845      0.93114
    158       1.0872      0.92942
    159       1.0976      0.92224
    160       1.1264      0.89892
    161       1.1556      0.86917
    162       1.1729      0.84824
    163       1.1766      0.84338
    164       1.2067      0.79936
    165       1.2298      0.75972
    166       1.2408      0.73917
    167       1.2458      0.72938
    168       1.2604      0.69958
    169       1.2823      0.65174
    170       1.2926      0.62808
    171       1.3248      0.55032
    172       1.3286      0.54075
    173       1.3354      0.52396
    174       1.3545      0.47614
    175       1.3597      0.46309
    176       1.3748      0.42605
    177       1.4114      0.33964
    178       1.4130      0.33621
    179       1.4165      0.32830
    180       1.4345      0.28995
    181       1.4390      0.28085
    182       1.4576      0.24474
    183       1.4672      0.22749
    184       1.4745      0.21502
    185       1.4869      0.19476
    186       1.5048      0.16827
    187       1.5225      0.14492
    188       1.5279      0.13827
    189       1.5466      0.11753
    190       1.5550      0.10901
    191       1.5679      0.09713
    192       1.5829      0.08474
    193       1.5916      0.07827
    194       1.6478      0.04614
    195       1.7715      0.01385
    196       1.7810      0.01261
    197       1.7850      0.01213
    198       1.9486      0.00238
    199       1.9795      0.00175
    200       2.0144      0.00124
    201       2.1227      0.00042
    202       2.1914      0.00021
    203       2.3789      0.00003
    204       2.6945      0.00000
    205       2.9775      0.00000
    206       3.1506      0.00000
    207       3.2685      0.00000
    208       3.6108      0.00000
    209       4.0769      0.00000
    210       4.3800      0.00000
    211       4.3982      0.00000
    212       4.4322      0.00000
    213       4.8584      0.00000
    214       5.0874      0.00000
    215       5.1607      0.00000
    216       5.2536      0.00000
    217       5.2860      0.00000
    218       5.5080      0.00000
    219       5.7999      0.00000
    220       5.9902      0.00000
    221       6.1505      0.00000
    222       6.1884      0.00000
    223       6.2699      0.00000
    224       6.4254      0.00000
    225       6.8767      0.00000
    226       6.9420      0.00000
    227       7.1127      0.00000
    228       7.3362      0.00000
    229       7.6930      0.00000
    230       7.7539      0.00000
    231       7.8756      0.00000
    232       7.9331      0.00000
    233       8.0152      0.00000
    234       8.0964      0.00000
    235       8.2362      0.00000
    236       8.3090      0.00000
    237       8.3607      0.00000
    238       8.4996      0.00000
    239       8.5988      0.00000
    240       8.7049      0.00000
    241       8.8131      0.00000
    242       8.8881      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5838      1.00000
      2      -6.4189      1.00000
      3      -5.9136      1.00000
      4      -5.4871      1.00000
      5      -5.4095      1.00000
      6      -4.9956      1.00000
      7      -4.5377      1.00000
      8      -4.4271      1.00000
      9      -4.2262      1.00000
     10      -3.9008      1.00000
     11      -3.3606      1.00000
     12      -3.3557      1.00000
     13      -3.2043      1.00000
     14      -2.7263      1.00000
     15      -2.6684      1.00000
     16      -2.6427      1.00000
     17      -2.6001      1.00000
     18      -2.5949      1.00000
     19      -2.5527      1.00000
     20      -2.4917      1.00000
     21      -2.4856      1.00000
     22      -2.4275      1.00000
     23      -2.3955      1.00000
     24      -2.2283      1.00000
     25      -2.2081      1.00000
     26      -2.1008      1.00000
     27      -2.0627      1.00000
     28      -2.0352      1.00000
     29      -1.9894      1.00000
     30      -1.9866      1.00000
     31      -1.9649      1.00000
     32      -1.9344      1.00000
     33      -1.8731      1.00000
     34      -1.8639      1.00000
     35      -1.8616      1.00000
     36      -1.7956      1.00000
     37      -1.7762      1.00000
     38      -1.7468      1.00000
     39      -1.7069      1.00000
     40      -1.6018      1.00000
     41      -1.4901      1.00000
     42      -1.4709      1.00000
     43      -1.4265      1.00000
     44      -1.3974      1.00000
     45      -1.3864      1.00000
     46      -1.3740      1.00000
     47      -1.2867      1.00000
     48      -1.2466      1.00000
     49      -1.2304      1.00000
     50      -1.1677      1.00000
     51      -1.1207      1.00000
     52      -1.0998      1.00000
     53      -1.0772      1.00000
     54      -1.0432      1.00000
     55      -1.0171      1.00000
     56      -0.9845      1.00000
     57      -0.9762      1.00000
     58      -0.9607      1.00000
     59      -0.8867      1.00000
     60      -0.8400      1.00000
     61      -0.8299      1.00000
     62      -0.8222      1.00000
     63      -0.8184      1.00000
     64      -0.8029      1.00000
     65      -0.7820      1.00000
     66      -0.7279      1.00000
     67      -0.6780      1.00000
     68      -0.6624      1.00000
     69      -0.6470      1.00000
     70      -0.6306      1.00000
     71      -0.5696      1.00000
     72      -0.5495      1.00000
     73      -0.4797      1.00000
     74      -0.4746      1.00000
     75      -0.4606      1.00000
     76      -0.4553      1.00000
     77      -0.4432      1.00000
     78      -0.4328      1.00000
     79      -0.4219      1.00000
     80      -0.4058      1.00000
     81      -0.3899      1.00000
     82      -0.3743      1.00000
     83      -0.3669      1.00000
     84      -0.3536      1.00000
     85      -0.3414      1.00000
     86      -0.3165      1.00000
     87      -0.2951      1.00000
     88      -0.2804      1.00000
     89      -0.2704      1.00000
     90      -0.2587      1.00000
     91      -0.2439      1.00000
     92      -0.2391      1.00000
     93      -0.2201      1.00000
     94      -0.1804      1.00000
     95      -0.1658      1.00000
     96      -0.1269      1.00000
     97      -0.1108      1.00000
     98      -0.1047      1.00000
     99      -0.0905      1.00000
    100      -0.0614      1.00000
    101      -0.0522      1.00000
    102      -0.0298      1.00000
    103      -0.0158      1.00000
    104      -0.0136      1.00000
    105       0.0070      1.00000
    106       0.0208      1.00000
    107       0.0398      1.00000
    108       0.0598      1.00000
    109       0.0815      1.00000
    110       0.0902      1.00000
    111       0.1013      1.00000
    112       0.1068      1.00000
    113       0.1131      1.00000
    114       0.2253      0.99999
    115       0.2473      0.99998
    116       0.2653      0.99998
    117       0.3071      0.99997
    118       0.3223      0.99996
    119       0.3442      0.99995
    120       0.3466      0.99995
    121       0.3699      0.99994
    122       0.3959      0.99992
    123       0.4023      0.99992
    124       0.4264      0.99990
    125       0.4415      0.99988
    126       0.4508      0.99987
    127       0.4562      0.99986
    128       0.4595      0.99986
    129       0.4700      0.99984
    130       0.4880      0.99981
    131       0.5047      0.99978
    132       0.5264      0.99972
    133       0.5688      0.99957
    134       0.6011      0.99941
    135       0.6335      0.99919
    136       0.6523      0.99902
    137       0.7158      0.99815
    138       0.7239      0.99800
    139       0.7392      0.99767
    140       0.7543      0.99728
    141       0.7670      0.99692
    142       0.7824      0.99641
    143       0.8017      0.99565
    144       0.8137      0.99510
    145       0.8224      0.99465
    146       0.8465      0.99320
    147       0.8718      0.99127
    148       0.8892      0.98962
    149       0.9077      0.98754
    150       0.9191      0.98605
    151       0.9305      0.98440
    152       0.9529      0.98056
    153       0.9674      0.97758
    154       0.9809      0.97444
    155       0.9944      0.97084
    156       1.0081      0.96672
    157       1.0218      0.96199
    158       1.0287      0.95942
    159       1.0392      0.95510
    160       1.0673      0.94138
    161       1.1142      0.90952
    162       1.1381      0.88779
    163       1.1853      0.83158
    164       1.1991      0.81132
    165       1.2918      0.62976
    166       1.3026      0.60438
    167       1.3114      0.58300
    168       1.3211      0.55929
    169       1.3249      0.54987
    170       1.3685      0.44147
    171       1.3864      0.39779
    172       1.3991      0.36776
    173       1.4116      0.33923
    174       1.4249      0.31013
    175       1.4282      0.30314
    176       1.4336      0.29190
    177       1.4377      0.28336
    178       1.4445      0.26993
    179       1.4482      0.26266
    180       1.4573      0.24544
    181       1.4626      0.23569
    182       1.5100      0.16111
    183       1.5375      0.12728
    184       1.5460      0.11812
    185       1.5482      0.11585
    186       1.5509      0.11311
    187       1.5771      0.08936
    188       1.5921      0.07792
    189       1.6351      0.05209
    190       1.6431      0.04825
    191       1.6539      0.04356
    192       1.7147      0.02419
    193       1.9140      0.00337
    194       1.9302      0.00287
    195       1.9473      0.00242
    196       2.0728      0.00069
    197       2.1228      0.00042
    198       2.4748      0.00001
    199       2.5273      0.00001
    200       2.5882      0.00000
    201       2.9122      0.00000
    202       3.0108      0.00000
    203       3.1333      0.00000
    204       3.1523      0.00000
    205       3.1955      0.00000
    206       3.2534      0.00000
    207       3.3165      0.00000
    208       3.3781      0.00000
    209       3.6693      0.00000
    210       3.8580      0.00000
    211       3.9724      0.00000
    212       4.0548      0.00000
    213       4.4510      0.00000
    214       4.5825      0.00000
    215       4.6849      0.00000
    216       4.8125      0.00000
    217       4.9898      0.00000
    218       5.0795      0.00000
    219       5.1084      0.00000
    220       5.2218      0.00000
    221       5.4120      0.00000
    222       5.4785      0.00000
    223       6.1528      0.00000
    224       6.6043      0.00000
    225       6.6775      0.00000
    226       6.8721      0.00000
    227       6.9732      0.00000
    228       7.1203      0.00000
    229       7.4237      0.00000
    230       7.4469      0.00000
    231       7.4974      0.00000
    232       7.6195      0.00000
    233       7.7194      0.00000
    234       7.7778      0.00000
    235       7.9610      0.00000
    236       8.1144      0.00000
    237       8.1953      0.00000
    238       8.4718      0.00000
    239       8.6154      0.00000
    240       8.7206      0.00000
    241       8.8532      0.00000
    242       8.9734      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5838      1.00000
      2      -6.4189      1.00000
      3      -5.9136      1.00000
      4      -5.4871      1.00000
      5      -5.4095      1.00000
      6      -4.9956      1.00000
      7      -4.5378      1.00000
      8      -4.4270      1.00000
      9      -4.2263      1.00000
     10      -3.9008      1.00000
     11      -3.3606      1.00000
     12      -3.3557      1.00000
     13      -3.2043      1.00000
     14      -2.7263      1.00000
     15      -2.6684      1.00000
     16      -2.6427      1.00000
     17      -2.6002      1.00000
     18      -2.5949      1.00000
     19      -2.5527      1.00000
     20      -2.4917      1.00000
     21      -2.4856      1.00000
     22      -2.4275      1.00000
     23      -2.3955      1.00000
     24      -2.2283      1.00000
     25      -2.2081      1.00000
     26      -2.1008      1.00000
     27      -2.0627      1.00000
     28      -2.0352      1.00000
     29      -1.9894      1.00000
     30      -1.9866      1.00000
     31      -1.9649      1.00000
     32      -1.9344      1.00000
     33      -1.8731      1.00000
     34      -1.8639      1.00000
     35      -1.8616      1.00000
     36      -1.7956      1.00000
     37      -1.7762      1.00000
     38      -1.7468      1.00000
     39      -1.7069      1.00000
     40      -1.6018      1.00000
     41      -1.4901      1.00000
     42      -1.4709      1.00000
     43      -1.4265      1.00000
     44      -1.3974      1.00000
     45      -1.3864      1.00000
     46      -1.3740      1.00000
     47      -1.2867      1.00000
     48      -1.2466      1.00000
     49      -1.2304      1.00000
     50      -1.1677      1.00000
     51      -1.1207      1.00000
     52      -1.0998      1.00000
     53      -1.0772      1.00000
     54      -1.0432      1.00000
     55      -1.0171      1.00000
     56      -0.9845      1.00000
     57      -0.9762      1.00000
     58      -0.9607      1.00000
     59      -0.8867      1.00000
     60      -0.8400      1.00000
     61      -0.8299      1.00000
     62      -0.8222      1.00000
     63      -0.8184      1.00000
     64      -0.8029      1.00000
     65      -0.7820      1.00000
     66      -0.7279      1.00000
     67      -0.6780      1.00000
     68      -0.6624      1.00000
     69      -0.6470      1.00000
     70      -0.6306      1.00000
     71      -0.5696      1.00000
     72      -0.5495      1.00000
     73      -0.4797      1.00000
     74      -0.4746      1.00000
     75      -0.4606      1.00000
     76      -0.4553      1.00000
     77      -0.4432      1.00000
     78      -0.4328      1.00000
     79      -0.4219      1.00000
     80      -0.4058      1.00000
     81      -0.3899      1.00000
     82      -0.3743      1.00000
     83      -0.3669      1.00000
     84      -0.3536      1.00000
     85      -0.3414      1.00000
     86      -0.3165      1.00000
     87      -0.2951      1.00000
     88      -0.2804      1.00000
     89      -0.2704      1.00000
     90      -0.2587      1.00000
     91      -0.2439      1.00000
     92      -0.2391      1.00000
     93      -0.2201      1.00000
     94      -0.1804      1.00000
     95      -0.1658      1.00000
     96      -0.1269      1.00000
     97      -0.1108      1.00000
     98      -0.1047      1.00000
     99      -0.0904      1.00000
    100      -0.0614      1.00000
    101      -0.0522      1.00000
    102      -0.0298      1.00000
    103      -0.0158      1.00000
    104      -0.0136      1.00000
    105       0.0070      1.00000
    106       0.0208      1.00000
    107       0.0398      1.00000
    108       0.0598      1.00000
    109       0.0815      1.00000
    110       0.0902      1.00000
    111       0.1013      1.00000
    112       0.1068      1.00000
    113       0.1131      1.00000
    114       0.2253      0.99999
    115       0.2473      0.99998
    116       0.2653      0.99998
    117       0.3071      0.99997
    118       0.3223      0.99996
    119       0.3442      0.99995
    120       0.3466      0.99995
    121       0.3699      0.99994
    122       0.3959      0.99992
    123       0.4023      0.99992
    124       0.4264      0.99990
    125       0.4415      0.99988
    126       0.4508      0.99987
    127       0.4562      0.99986
    128       0.4595      0.99986
    129       0.4700      0.99984
    130       0.4880      0.99981
    131       0.5047      0.99978
    132       0.5264      0.99972
    133       0.5688      0.99957
    134       0.6011      0.99941
    135       0.6335      0.99919
    136       0.6523      0.99902
    137       0.7158      0.99815
    138       0.7239      0.99800
    139       0.7392      0.99767
    140       0.7543      0.99728
    141       0.7670      0.99692
    142       0.7824      0.99641
    143       0.8017      0.99565
    144       0.8137      0.99510
    145       0.8224      0.99465
    146       0.8465      0.99320
    147       0.8718      0.99127
    148       0.8892      0.98962
    149       0.9077      0.98754
    150       0.9191      0.98605
    151       0.9305      0.98440
    152       0.9529      0.98056
    153       0.9674      0.97759
    154       0.9809      0.97444
    155       0.9944      0.97085
    156       1.0081      0.96672
    157       1.0218      0.96199
    158       1.0287      0.95942
    159       1.0392      0.95510
    160       1.0673      0.94138
    161       1.1142      0.90952
    162       1.1381      0.88779
    163       1.1853      0.83158
    164       1.1991      0.81133
    165       1.2918      0.62977
    166       1.3026      0.60437
    167       1.3114      0.58300
    168       1.3211      0.55928
    169       1.3249      0.54986
    170       1.3685      0.44147
    171       1.3864      0.39781
    172       1.3991      0.36776
    173       1.4116      0.33924
    174       1.4249      0.31013
    175       1.4282      0.30314
    176       1.4336      0.29191
    177       1.4377      0.28336
    178       1.4445      0.26993
    179       1.4482      0.26266
    180       1.4573      0.24544
    181       1.4626      0.23570
    182       1.5100      0.16110
    183       1.5375      0.12728
    184       1.5460      0.11812
    185       1.5482      0.11584
    186       1.5509      0.11311
    187       1.5771      0.08935
    188       1.5921      0.07792
    189       1.6351      0.05209
    190       1.6432      0.04825
    191       1.6539      0.04356
    192       1.7147      0.02419
    193       1.9140      0.00337
    194       1.9302      0.00286
    195       1.9473      0.00242
    196       2.0728      0.00069
    197       2.1228      0.00042
    198       2.4748      0.00001
    199       2.5273      0.00001
    200       2.5882      0.00000
    201       2.9122      0.00000
    202       3.0107      0.00000
    203       3.1333      0.00000
    204       3.1524      0.00000
    205       3.1955      0.00000
    206       3.2534      0.00000
    207       3.3165      0.00000
    208       3.3780      0.00000
    209       3.6693      0.00000
    210       3.8579      0.00000
    211       3.9724      0.00000
    212       4.0548      0.00000
    213       4.4510      0.00000
    214       4.5825      0.00000
    215       4.6849      0.00000
    216       4.8124      0.00000
    217       4.9898      0.00000
    218       5.0795      0.00000
    219       5.1084      0.00000
    220       5.2218      0.00000
    221       5.4120      0.00000
    222       5.4785      0.00000
    223       6.1528      0.00000
    224       6.6043      0.00000
    225       6.6775      0.00000
    226       6.8721      0.00000
    227       6.9733      0.00000
    228       7.1202      0.00000
    229       7.4236      0.00000
    230       7.4469      0.00000
    231       7.4975      0.00000
    232       7.6194      0.00000
    233       7.7194      0.00000
    234       7.7778      0.00000
    235       7.9609      0.00000
    236       8.1147      0.00000
    237       8.1951      0.00000
    238       8.4718      0.00000
    239       8.6155      0.00000
    240       8.7207      0.00000
    241       8.8533      0.00000
    242       8.9734      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -11.5846      1.00000
      2      -6.8422      1.00000
      3      -5.9606      1.00000
      4      -5.3216      1.00000
      5      -5.0638      1.00000
      6      -4.4965      1.00000
      7      -4.4173      1.00000
      8      -4.3174      1.00000
      9      -4.2576      1.00000
     10      -3.8705      1.00000
     11      -3.5305      1.00000
     12      -3.3317      1.00000
     13      -3.2466      1.00000
     14      -3.2111      1.00000
     15      -3.1696      1.00000
     16      -2.9325      1.00000
     17      -2.7843      1.00000
     18      -2.6899      1.00000
     19      -2.6662      1.00000
     20      -2.6346      1.00000
     21      -2.4608      1.00000
     22      -2.2444      1.00000
     23      -2.2198      1.00000
     24      -2.1721      1.00000
     25      -2.1486      1.00000
     26      -2.0828      1.00000
     27      -1.9154      1.00000
     28      -1.9122      1.00000
     29      -1.8920      1.00000
     30      -1.8707      1.00000
     31      -1.8666      1.00000
     32      -1.8341      1.00000
     33      -1.7688      1.00000
     34      -1.7367      1.00000
     35      -1.7311      1.00000
     36      -1.6679      1.00000
     37      -1.6522      1.00000
     38      -1.6273      1.00000
     39      -1.6193      1.00000
     40      -1.5746      1.00000
     41      -1.5578      1.00000
     42      -1.5008      1.00000
     43      -1.4928      1.00000
     44      -1.4238      1.00000
     45      -1.3725      1.00000
     46      -1.3647      1.00000
     47      -1.3433      1.00000
     48      -1.3315      1.00000
     49      -1.2781      1.00000
     50      -1.2623      1.00000
     51      -1.2509      1.00000
     52      -1.1863      1.00000
     53      -1.1778      1.00000
     54      -1.0889      1.00000
     55      -1.0645      1.00000
     56      -1.0541      1.00000
     57      -1.0340      1.00000
     58      -0.9355      1.00000
     59      -0.9056      1.00000
     60      -0.8928      1.00000
     61      -0.8604      1.00000
     62      -0.8367      1.00000
     63      -0.8230      1.00000
     64      -0.7830      1.00000
     65      -0.7318      1.00000
     66      -0.6693      1.00000
     67      -0.6433      1.00000
     68      -0.6144      1.00000
     69      -0.5976      1.00000
     70      -0.5955      1.00000
     71      -0.5677      1.00000
     72      -0.5327      1.00000
     73      -0.4798      1.00000
     74      -0.4652      1.00000
     75      -0.4566      1.00000
     76      -0.4003      1.00000
     77      -0.3762      1.00000
     78      -0.3626      1.00000
     79      -0.3363      1.00000
     80      -0.3178      1.00000
     81      -0.2760      1.00000
     82      -0.2655      1.00000
     83      -0.2570      1.00000
     84      -0.2435      1.00000
     85      -0.2391      1.00000
     86      -0.2268      1.00000
     87      -0.2060      1.00000
     88      -0.1957      1.00000
     89      -0.1788      1.00000
     90      -0.1680      1.00000
     91      -0.1616      1.00000
     92      -0.1566      1.00000
     93      -0.1469      1.00000
     94      -0.1416      1.00000
     95      -0.1350      1.00000
     96      -0.1197      1.00000
     97      -0.1041      1.00000
     98      -0.0981      1.00000
     99      -0.0936      1.00000
    100      -0.0893      1.00000
    101      -0.0733      1.00000
    102      -0.0533      1.00000
    103      -0.0397      1.00000
    104      -0.0278      1.00000
    105       0.0037      1.00000
    106       0.0139      1.00000
    107       0.0231      1.00000
    108       0.0370      1.00000
    109       0.0429      1.00000
    110       0.0530      1.00000
    111       0.0594      1.00000
    112       0.0792      1.00000
    113       0.0984      1.00000
    114       0.1385      0.99999
    115       0.1483      0.99999
    116       0.1542      0.99999
    117       0.1961      0.99999
    118       0.2587      0.99998
    119       0.2807      0.99998
    120       0.3558      0.99995
    121       0.3767      0.99994
    122       0.3891      0.99993
    123       0.4153      0.99991
    124       0.4469      0.99987
    125       0.4611      0.99985
    126       0.4772      0.99983
    127       0.4860      0.99981
    128       0.5384      0.99969
    129       0.5520      0.99964
    130       0.5653      0.99959
    131       0.5857      0.99950
    132       0.6139      0.99933
    133       0.6374      0.99916
    134       0.6696      0.99884
    135       0.7028      0.99838
    136       0.7065      0.99832
    137       0.7377      0.99770
    138       0.7620      0.99707
    139       0.7712      0.99679
    140       0.7889      0.99617
    141       0.7997      0.99573
    142       0.8182      0.99487
    143       0.8581      0.99238
    144       0.8682      0.99157
    145       0.8709      0.99134
    146       0.8819      0.99034
    147       0.9092      0.98736
    148       0.9198      0.98596
    149       0.9448      0.98205
    150       0.9483      0.98141
    151       0.9843      0.97358
    152       1.0060      0.96739
    153       1.0193      0.96289
    154       1.0358      0.95654
    155       1.0513      0.94964
    156       1.0784      0.93500
    157       1.0845      0.93114
    158       1.0872      0.92942
    159       1.0976      0.92224
    160       1.1264      0.89892
    161       1.1556      0.86917
    162       1.1729      0.84824
    163       1.1766      0.84337
    164       1.2067      0.79937
    165       1.2298      0.75972
    166       1.2408      0.73918
    167       1.2458      0.72938
    168       1.2604      0.69958
    169       1.2823      0.65174
    170       1.2926      0.62809
    171       1.3248      0.55032
    172       1.3286      0.54075
    173       1.3354      0.52395
    174       1.3545      0.47613
    175       1.3597      0.46310
    176       1.3748      0.42605
    177       1.4114      0.33964
    178       1.4130      0.33621
    179       1.4165      0.32829
    180       1.4345      0.28995
    181       1.4390      0.28085
    182       1.4576      0.24474
    183       1.4672      0.22749
    184       1.4744      0.21502
    185       1.4869      0.19476
    186       1.5048      0.16826
    187       1.5225      0.14491
    188       1.5279      0.13827
    189       1.5466      0.11753
    190       1.5550      0.10901
    191       1.5679      0.09713
    192       1.5829      0.08474
    193       1.5916      0.07827
    194       1.6478      0.04614
    195       1.7715      0.01385
    196       1.7811      0.01261
    197       1.7850      0.01213
    198       1.9486      0.00238
    199       1.9795      0.00175
    200       2.0143      0.00124
    201       2.1227      0.00042
    202       2.1914      0.00021
    203       2.3789      0.00003
    204       2.6945      0.00000
    205       2.9775      0.00000
    206       3.1506      0.00000
    207       3.2685      0.00000
    208       3.6108      0.00000
    209       4.0770      0.00000
    210       4.3800      0.00000
    211       4.3982      0.00000
    212       4.4322      0.00000
    213       4.8584      0.00000
    214       5.0874      0.00000
    215       5.1607      0.00000
    216       5.2536      0.00000
    217       5.2860      0.00000
    218       5.5080      0.00000
    219       5.7998      0.00000
    220       5.9903      0.00000
    221       6.1505      0.00000
    222       6.1884      0.00000
    223       6.2699      0.00000
    224       6.4253      0.00000
    225       6.8766      0.00000
    226       6.9419      0.00000
    227       7.1127      0.00000
    228       7.3362      0.00000
    229       7.6929      0.00000
    230       7.7541      0.00000
    231       7.8756      0.00000
    232       7.9332      0.00000
    233       8.0153      0.00000
    234       8.0967      0.00000
    235       8.2361      0.00000
    236       8.3091      0.00000
    237       8.3606      0.00000
    238       8.4997      0.00000
    239       8.5989      0.00000
    240       8.6837      0.00000
    241       8.8103      0.00000
    242       8.8625      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.5839      1.00000
      2      -6.2823      1.00000
      3      -6.1279      1.00000
      4      -5.7404      1.00000
      5      -4.9271      1.00000
      6      -4.8226      1.00000
      7      -4.5179      1.00000
      8      -4.4851      1.00000
      9      -4.4233      1.00000
     10      -4.0783      1.00000
     11      -3.4246      1.00000
     12      -3.3957      1.00000
     13      -3.1830      1.00000
     14      -2.9050      1.00000
     15      -2.6292      1.00000
     16      -2.5675      1.00000
     17      -2.4894      1.00000
     18      -2.4835      1.00000
     19      -2.4820      1.00000
     20      -2.4792      1.00000
     21      -2.3513      1.00000
     22      -2.3303      1.00000
     23      -2.2792      1.00000
     24      -2.2688      1.00000
     25      -2.2663      1.00000
     26      -2.2571      1.00000
     27      -2.2001      1.00000
     28      -2.1447      1.00000
     29      -2.0416      1.00000
     30      -2.0008      1.00000
     31      -1.9544      1.00000
     32      -1.9064      1.00000
     33      -1.9042      1.00000
     34      -1.8978      1.00000
     35      -1.8596      1.00000
     36      -1.6603      1.00000
     37      -1.6417      1.00000
     38      -1.6391      1.00000
     39      -1.6377      1.00000
     40      -1.5324      1.00000
     41      -1.5049      1.00000
     42      -1.4955      1.00000
     43      -1.4634      1.00000
     44      -1.4553      1.00000
     45      -1.4455      1.00000
     46      -1.4358      1.00000
     47      -1.2608      1.00000
     48      -1.2194      1.00000
     49      -1.1937      1.00000
     50      -1.1862      1.00000
     51      -1.1799      1.00000
     52      -1.1753      1.00000
     53      -1.0407      1.00000
     54      -1.0027      1.00000
     55      -1.0012      1.00000
     56      -0.9951      1.00000
     57      -0.9871      1.00000
     58      -0.9763      1.00000
     59      -0.9750      1.00000
     60      -0.9517      1.00000
     61      -0.9278      1.00000
     62      -0.8968      1.00000
     63      -0.7874      1.00000
     64      -0.7642      1.00000
     65      -0.6718      1.00000
     66      -0.6666      1.00000
     67      -0.6437      1.00000
     68      -0.6331      1.00000
     69      -0.6281      1.00000
     70      -0.6118      1.00000
     71      -0.6055      1.00000
     72      -0.5592      1.00000
     73      -0.5530      1.00000
     74      -0.5489      1.00000
     75      -0.5414      1.00000
     76      -0.5284      1.00000
     77      -0.5104      1.00000
     78      -0.4737      1.00000
     79      -0.4539      1.00000
     80      -0.4427      1.00000
     81      -0.4263      1.00000
     82      -0.4203      1.00000
     83      -0.3395      1.00000
     84      -0.3162      1.00000
     85      -0.2983      1.00000
     86      -0.2804      1.00000
     87      -0.2665      1.00000
     88      -0.2450      1.00000
     89      -0.2216      1.00000
     90      -0.2145      1.00000
     91      -0.2032      1.00000
     92      -0.1948      1.00000
     93      -0.1659      1.00000
     94      -0.1637      1.00000
     95      -0.1467      1.00000
     96      -0.0986      1.00000
     97      -0.0562      1.00000
     98      -0.0438      1.00000
     99      -0.0317      1.00000
    100      -0.0182      1.00000
    101       0.0209      1.00000
    102       0.0446      1.00000
    103       0.0515      1.00000
    104       0.0570      1.00000
    105       0.0598      1.00000
    106       0.0855      1.00000
    107       0.0943      1.00000
    108       0.1048      1.00000
    109       0.1136      1.00000
    110       0.1231      1.00000
    111       0.1305      0.99999
    112       0.1391      0.99999
    113       0.1611      0.99999
    114       0.1697      0.99999
    115       0.2122      0.99999
    116       0.2330      0.99999
    117       0.2454      0.99998
    118       0.2513      0.99998
    119       0.2712      0.99998
    120       0.2886      0.99997
    121       0.2944      0.99997
    122       0.3117      0.99997
    123       0.3455      0.99995
    124       0.3620      0.99995
    125       0.3973      0.99992
    126       0.4080      0.99991
    127       0.4127      0.99991
    128       0.4356      0.99989
    129       0.4492      0.99987
    130       0.4641      0.99985
    131       0.4738      0.99984
    132       0.4817      0.99982
    133       0.4913      0.99980
    134       0.4942      0.99980
    135       0.5187      0.99974
    136       0.6244      0.99926
    137       0.6599      0.99894
    138       0.6698      0.99883
    139       0.7210      0.99805
    140       0.7361      0.99774
    141       0.7607      0.99711
    142       0.8079      0.99537
    143       0.8377      0.99378
    144       0.8522      0.99281
    145       0.8753      0.99096
    146       0.9136      0.98679
    147       0.9179      0.98622
    148       0.9328      0.98404
    149       0.9482      0.98143
    150       0.9629      0.97856
    151       1.0062      0.96732
    152       1.0203      0.96256
    153       1.0307      0.95862
    154       1.0321      0.95804
    155       1.0569      0.94688
    156       1.0733      0.93802
    157       1.0882      0.92877
    158       1.1045      0.91715
    159       1.1083      0.91428
    160       1.1172      0.90700
    161       1.1262      0.89917
    162       1.1396      0.88635
    163       1.1668      0.85590
    164       1.2331      0.75373
    165       1.2341      0.75179
    166       1.2652      0.68954
    167       1.2823      0.65177
    168       1.2837      0.64862
    169       1.3188      0.56491
    170       1.3369      0.52008
    171       1.3457      0.49819
    172       1.3516      0.48339
    173       1.3531      0.47964
    174       1.3636      0.45345
    175       1.3686      0.44119
    176       1.3811      0.41066
    177       1.4035      0.35777
    178       1.4239      0.31234
    179       1.4328      0.29342
    180       1.4818      0.20280
    181       1.4914      0.18778
    182       1.5085      0.16314
    183       1.5160      0.15309
    184       1.5170      0.15177
    185       1.5222      0.14526
    186       1.5248      0.14204
    187       1.6054      0.06884
    188       1.6203      0.05992
    189       1.6317      0.05380
    190       1.6402      0.04963
    191       1.6445      0.04762
    192       1.7015      0.02750
    193       1.7455      0.01789
    194       1.7856      0.01205
    195       2.1091      0.00048
    196       2.1964      0.00020
    197       2.2981      0.00007
    198       2.5548      0.00001
    199       2.8189      0.00000
    200       2.8398      0.00000
    201       2.8544      0.00000
    202       2.8588      0.00000
    203       2.9205      0.00000
    204       3.1467      0.00000
    205       3.2981      0.00000
    206       3.3097      0.00000
    207       3.3373      0.00000
    208       3.3695      0.00000
    209       3.7704      0.00000
    210       3.8079      0.00000
    211       3.9214      0.00000
    212       4.0233      0.00000
    213       4.0484      0.00000
    214       4.2543      0.00000
    215       4.3309      0.00000
    216       4.4651      0.00000
    217       4.4910      0.00000
    218       4.7646      0.00000
    219       5.8712      0.00000
    220       6.0419      0.00000
    221       6.0811      0.00000
    222       6.2359      0.00000
    223       6.2918      0.00000
    224       6.3932      0.00000
    225       6.4288      0.00000
    226       6.5858      0.00000
    227       6.8490      0.00000
    228       6.8632      0.00000
    229       7.1228      0.00000
    230       7.5561      0.00000
    231       7.8309      0.00000
    232       7.9397      0.00000
    233       7.9921      0.00000
    234       8.1852      0.00000
    235       8.2066      0.00000
    236       8.2318      0.00000
    237       8.3954      0.00000
    238       8.4492      0.00000
    239       8.4754      0.00000
    240       8.6019      0.00000
    241       8.7911      0.00000
    242       8.8708      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.5839      1.00000
      2      -6.4152      1.00000
      3      -5.9132      1.00000
      4      -5.4891      1.00000
      5      -5.3981      1.00000
      6      -5.0284      1.00000
      7      -4.5478      1.00000
      8      -4.3892      1.00000
      9      -4.2333      1.00000
     10      -3.9035      1.00000
     11      -3.3606      1.00000
     12      -3.3567      1.00000
     13      -3.1977      1.00000
     14      -2.7223      1.00000
     15      -2.6635      1.00000
     16      -2.6497      1.00000
     17      -2.6135      1.00000
     18      -2.5923      1.00000
     19      -2.5598      1.00000
     20      -2.4895      1.00000
     21      -2.4852      1.00000
     22      -2.4309      1.00000
     23      -2.3855      1.00000
     24      -2.2294      1.00000
     25      -2.2195      1.00000
     26      -2.0807      1.00000
     27      -2.0490      1.00000
     28      -2.0218      1.00000
     29      -2.0110      1.00000
     30      -1.9866      1.00000
     31      -1.9666      1.00000
     32      -1.9329      1.00000
     33      -1.8734      1.00000
     34      -1.8634      1.00000
     35      -1.8549      1.00000
     36      -1.7939      1.00000
     37      -1.7904      1.00000
     38      -1.7378      1.00000
     39      -1.6950      1.00000
     40      -1.6380      1.00000
     41      -1.4743      1.00000
     42      -1.4709      1.00000
     43      -1.4296      1.00000
     44      -1.4028      1.00000
     45      -1.3901      1.00000
     46      -1.3806      1.00000
     47      -1.2772      1.00000
     48      -1.2454      1.00000
     49      -1.2273      1.00000
     50      -1.1420      1.00000
     51      -1.1232      1.00000
     52      -1.1163      1.00000
     53      -1.0765      1.00000
     54      -1.0357      1.00000
     55      -1.0193      1.00000
     56      -0.9942      1.00000
     57      -0.9769      1.00000
     58      -0.9574      1.00000
     59      -0.8872      1.00000
     60      -0.8456      1.00000
     61      -0.8302      1.00000
     62      -0.8240      1.00000
     63      -0.8163      1.00000
     64      -0.8054      1.00000
     65      -0.7838      1.00000
     66      -0.7391      1.00000
     67      -0.6819      1.00000
     68      -0.6605      1.00000
     69      -0.6461      1.00000
     70      -0.6318      1.00000
     71      -0.5617      1.00000
     72      -0.5546      1.00000
     73      -0.4777      1.00000
     74      -0.4681      1.00000
     75      -0.4623      1.00000
     76      -0.4566      1.00000
     77      -0.4448      1.00000
     78      -0.4336      1.00000
     79      -0.4076      1.00000
     80      -0.4051      1.00000
     81      -0.3852      1.00000
     82      -0.3778      1.00000
     83      -0.3646      1.00000
     84      -0.3507      1.00000
     85      -0.3428      1.00000
     86      -0.3227      1.00000
     87      -0.2900      1.00000
     88      -0.2832      1.00000
     89      -0.2725      1.00000
     90      -0.2573      1.00000
     91      -0.2493      1.00000
     92      -0.2414      1.00000
     93      -0.2200      1.00000
     94      -0.1829      1.00000
     95      -0.1635      1.00000
     96      -0.1348      1.00000
     97      -0.1128      1.00000
     98      -0.0983      1.00000
     99      -0.0950      1.00000
    100      -0.0644      1.00000
    101      -0.0443      1.00000
    102      -0.0283      1.00000
    103      -0.0174      1.00000
    104      -0.0135      1.00000
    105       0.0071      1.00000
    106       0.0203      1.00000
    107       0.0516      1.00000
    108       0.0679      1.00000
    109       0.0857      1.00000
    110       0.0952      1.00000
    111       0.1001      1.00000
    112       0.1029      1.00000
    113       0.1235      1.00000
    114       0.2316      0.99999
    115       0.2486      0.99998
    116       0.2568      0.99998
    117       0.3105      0.99997
    118       0.3218      0.99996
    119       0.3436      0.99996
    120       0.3517      0.99995
    121       0.3679      0.99994
    122       0.3944      0.99993
    123       0.4038      0.99992
    124       0.4214      0.99990
    125       0.4376      0.99989
    126       0.4498      0.99987
    127       0.4534      0.99987
    128       0.4606      0.99986
    129       0.4662      0.99985
    130       0.4927      0.99980
    131       0.5058      0.99977
    132       0.5264      0.99972
    133       0.5679      0.99958
    134       0.6028      0.99940
    135       0.6258      0.99925
    136       0.6458      0.99908
    137       0.7071      0.99830
    138       0.7256      0.99796
    139       0.7427      0.99758
    140       0.7478      0.99746
    141       0.7742      0.99669
    142       0.7797      0.99650
    143       0.7982      0.99580
    144       0.8138      0.99509
    145       0.8235      0.99459
    146       0.8511      0.99289
    147       0.8636      0.99195
    148       0.8960      0.98890
    149       0.9001      0.98843
    150       0.9143      0.98670
    151       0.9312      0.98429
    152       0.9546      0.98023
    153       0.9731      0.97630
    154       0.9747      0.97593
    155       0.9912      0.97174
    156       1.0082      0.96668
    157       1.0196      0.96282
    158       1.0302      0.95880
    159       1.0382      0.95554
    160       1.0654      0.94242
    161       1.1187      0.90574
    162       1.1366      0.88927
    163       1.1820      0.83618
    164       1.1981      0.81280
    165       1.2870      0.64087
    166       1.3061      0.59604
    167       1.3111      0.58384
    168       1.3219      0.55751
    169       1.3254      0.54884
    170       1.3637      0.45332
    171       1.3933      0.38150
    172       1.3947      0.37818
    173       1.4073      0.34891
    174       1.4223      0.31573
    175       1.4290      0.30139
    176       1.4323      0.29449
    177       1.4381      0.28261
    178       1.4440      0.27090
    179       1.4509      0.25739
    180       1.4594      0.24154
    181       1.4635      0.23408
    182       1.5054      0.16742
    183       1.5370      0.12783
    184       1.5427      0.12158
    185       1.5479      0.11618
    186       1.5552      0.10888
    187       1.5747      0.09132
    188       1.5878      0.08105
    189       1.6446      0.04761
    190       1.6501      0.04515
    191       1.6532      0.04382
    192       1.7124      0.02473
    193       1.9044      0.00370
    194       1.9358      0.00271
    195       1.9627      0.00207
    196       2.0655      0.00074
    197       2.1224      0.00042
    198       2.4799      0.00001
    199       2.5231      0.00001
    200       2.5773      0.00000
    201       2.9091      0.00000
    202       2.9981      0.00000
    203       3.1170      0.00000
    204       3.1551      0.00000
    205       3.2224      0.00000
    206       3.2457      0.00000
    207       3.3289      0.00000
    208       3.4014      0.00000
    209       3.7225      0.00000
    210       3.8525      0.00000
    211       3.9609      0.00000
    212       4.0714      0.00000
    213       4.4457      0.00000
    214       4.6005      0.00000
    215       4.6732      0.00000
    216       4.7814      0.00000
    217       4.9794      0.00000
    218       5.0671      0.00000
    219       5.1071      0.00000
    220       5.2038      0.00000
    221       5.4192      0.00000
    222       5.5222      0.00000
    223       6.1736      0.00000
    224       6.4844      0.00000
    225       6.6613      0.00000
    226       6.9080      0.00000
    227       7.0224      0.00000
    228       7.1766      0.00000
    229       7.4079      0.00000
    230       7.4474      0.00000
    231       7.5032      0.00000
    232       7.5846      0.00000
    233       7.6847      0.00000
    234       7.7652      0.00000
    235       7.9793      0.00000
    236       8.0852      0.00000
    237       8.1310      0.00000
    238       8.4745      0.00000
    239       8.7137      0.00000
    240       8.7265      0.00000
    241       8.8298      0.00000
    242       8.9985      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -11.5839      1.00000
      2      -6.2823      1.00000
      3      -6.1279      1.00000
      4      -5.7404      1.00000
      5      -4.9271      1.00000
      6      -4.8227      1.00000
      7      -4.5179      1.00000
      8      -4.4851      1.00000
      9      -4.4233      1.00000
     10      -4.0782      1.00000
     11      -3.4246      1.00000
     12      -3.3957      1.00000
     13      -3.1830      1.00000
     14      -2.9050      1.00000
     15      -2.6292      1.00000
     16      -2.5675      1.00000
     17      -2.4894      1.00000
     18      -2.4835      1.00000
     19      -2.4820      1.00000
     20      -2.4792      1.00000
     21      -2.3513      1.00000
     22      -2.3303      1.00000
     23      -2.2792      1.00000
     24      -2.2688      1.00000
     25      -2.2663      1.00000
     26      -2.2571      1.00000
     27      -2.2001      1.00000
     28      -2.1447      1.00000
     29      -2.0416      1.00000
     30      -2.0008      1.00000
     31      -1.9544      1.00000
     32      -1.9064      1.00000
     33      -1.9042      1.00000
     34      -1.8978      1.00000
     35      -1.8596      1.00000
     36      -1.6602      1.00000
     37      -1.6417      1.00000
     38      -1.6391      1.00000
     39      -1.6377      1.00000
     40      -1.5324      1.00000
     41      -1.5049      1.00000
     42      -1.4955      1.00000
     43      -1.4634      1.00000
     44      -1.4553      1.00000
     45      -1.4455      1.00000
     46      -1.4358      1.00000
     47      -1.2608      1.00000
     48      -1.2194      1.00000
     49      -1.1937      1.00000
     50      -1.1862      1.00000
     51      -1.1799      1.00000
     52      -1.1753      1.00000
     53      -1.0407      1.00000
     54      -1.0027      1.00000
     55      -1.0012      1.00000
     56      -0.9951      1.00000
     57      -0.9871      1.00000
     58      -0.9763      1.00000
     59      -0.9750      1.00000
     60      -0.9517      1.00000
     61      -0.9278      1.00000
     62      -0.8968      1.00000
     63      -0.7874      1.00000
     64      -0.7641      1.00000
     65      -0.6717      1.00000
     66      -0.6666      1.00000
     67      -0.6437      1.00000
     68      -0.6331      1.00000
     69      -0.6281      1.00000
     70      -0.6118      1.00000
     71      -0.6055      1.00000
     72      -0.5592      1.00000
     73      -0.5530      1.00000
     74      -0.5489      1.00000
     75      -0.5414      1.00000
     76      -0.5284      1.00000
     77      -0.5104      1.00000
     78      -0.4737      1.00000
     79      -0.4540      1.00000
     80      -0.4427      1.00000
     81      -0.4263      1.00000
     82      -0.4203      1.00000
     83      -0.3395      1.00000
     84      -0.3162      1.00000
     85      -0.2983      1.00000
     86      -0.2804      1.00000
     87      -0.2665      1.00000
     88      -0.2450      1.00000
     89      -0.2216      1.00000
     90      -0.2146      1.00000
     91      -0.2032      1.00000
     92      -0.1948      1.00000
     93      -0.1658      1.00000
     94      -0.1637      1.00000
     95      -0.1467      1.00000
     96      -0.0986      1.00000
     97      -0.0562      1.00000
     98      -0.0438      1.00000
     99      -0.0317      1.00000
    100      -0.0182      1.00000
    101       0.0209      1.00000
    102       0.0446      1.00000
    103       0.0515      1.00000
    104       0.0570      1.00000
    105       0.0598      1.00000
    106       0.0855      1.00000
    107       0.0943      1.00000
    108       0.1048      1.00000
    109       0.1137      1.00000
    110       0.1231      1.00000
    111       0.1305      0.99999
    112       0.1391      0.99999
    113       0.1611      0.99999
    114       0.1697      0.99999
    115       0.2122      0.99999
    116       0.2330      0.99999
    117       0.2454      0.99998
    118       0.2513      0.99998
    119       0.2712      0.99998
    120       0.2886      0.99997
    121       0.2944      0.99997
    122       0.3117      0.99997
    123       0.3455      0.99995
    124       0.3620      0.99995
    125       0.3973      0.99992
    126       0.4080      0.99991
    127       0.4127      0.99991
    128       0.4356      0.99989
    129       0.4492      0.99987
    130       0.4641      0.99985
    131       0.4738      0.99984
    132       0.4817      0.99982
    133       0.4913      0.99980
    134       0.4942      0.99980
    135       0.5187      0.99974
    136       0.6244      0.99926
    137       0.6599      0.99894
    138       0.6698      0.99883
    139       0.7210      0.99805
    140       0.7361      0.99774
    141       0.7607      0.99711
    142       0.8079      0.99537
    143       0.8376      0.99378
    144       0.8522      0.99281
    145       0.8753      0.99096
    146       0.9136      0.98679
    147       0.9179      0.98622
    148       0.9328      0.98404
    149       0.9482      0.98143
    150       0.9629      0.97856
    151       1.0062      0.96732
    152       1.0203      0.96256
    153       1.0307      0.95862
    154       1.0321      0.95804
    155       1.0569      0.94688
    156       1.0733      0.93802
    157       1.0882      0.92878
    158       1.1045      0.91715
    159       1.1083      0.91428
    160       1.1172      0.90700
    161       1.1262      0.89917
    162       1.1396      0.88635
    163       1.1668      0.85590
    164       1.2331      0.75373
    165       1.2341      0.75179
    166       1.2652      0.68954
    167       1.2823      0.65178
    168       1.2837      0.64861
    169       1.3188      0.56491
    170       1.3369      0.52007
    171       1.3457      0.49818
    172       1.3516      0.48336
    173       1.3531      0.47964
    174       1.3636      0.45347
    175       1.3686      0.44120
    176       1.3811      0.41069
    177       1.4035      0.35777
    178       1.4239      0.31235
    179       1.4328      0.29342
    180       1.4818      0.20281
    181       1.4914      0.18778
    182       1.5085      0.16314
    183       1.5160      0.15309
    184       1.5170      0.15177
    185       1.5222      0.14526
    186       1.5248      0.14204
    187       1.6054      0.06883
    188       1.6203      0.05992
    189       1.6317      0.05380
    190       1.6402      0.04963
    191       1.6445      0.04762
    192       1.7015      0.02750
    193       1.7455      0.01789
    194       1.7856      0.01205
    195       2.1091      0.00048
    196       2.1964      0.00020
    197       2.2980      0.00007
    198       2.5548      0.00001
    199       2.8189      0.00000
    200       2.8399      0.00000
    201       2.8544      0.00000
    202       2.8588      0.00000
    203       2.9205      0.00000
    204       3.1467      0.00000
    205       3.2981      0.00000
    206       3.3097      0.00000
    207       3.3373      0.00000
    208       3.3695      0.00000
    209       3.7703      0.00000
    210       3.8079      0.00000
    211       3.9214      0.00000
    212       4.0233      0.00000
    213       4.0484      0.00000
    214       4.2544      0.00000
    215       4.3309      0.00000
    216       4.4651      0.00000
    217       4.4909      0.00000
    218       4.7646      0.00000
    219       5.8713      0.00000
    220       6.0418      0.00000
    221       6.0812      0.00000
    222       6.2357      0.00000
    223       6.2919      0.00000
    224       6.3932      0.00000
    225       6.4287      0.00000
    226       6.5858      0.00000
    227       6.8489      0.00000
    228       6.8632      0.00000
    229       7.1226      0.00000
    230       7.5565      0.00000
    231       7.8313      0.00000
    232       7.9402      0.00000
    233       7.9917      0.00000
    234       8.1852      0.00000
    235       8.2068      0.00000
    236       8.2317      0.00000
    237       8.3955      0.00000
    238       8.4494      0.00000
    239       8.4737      0.00000
    240       8.6019      0.00000
    241       8.7932      0.00000
    242       8.8666      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
 -6.157  -0.004  -0.007   0.016   0.003  -6.600  -0.004  -0.006
 -0.004  -6.022   0.011   0.008   0.041  -0.004  -6.472   0.011
 -0.007   0.011  -6.013   0.003   0.000  -0.006   0.011  -6.463
  0.016   0.008   0.003  -6.015   0.001   0.015   0.007   0.003
  0.003   0.041   0.000   0.001  -6.160   0.003   0.039   0.000
 -6.600  -0.004  -0.006   0.015   0.003  -6.982  -0.004  -0.006
 -0.004  -6.472   0.011   0.007   0.039  -0.004  -6.860   0.010
 -0.006   0.011  -6.463   0.003   0.000  -0.006   0.010  -6.852
  0.015   0.007   0.003  -6.465   0.001   0.015   0.007   0.003
  0.003   0.039   0.000   0.001  -6.603   0.002   0.037   0.000
 -0.002   0.001  -0.022  -0.000  -0.000  -0.002   0.002  -0.021
 -0.004   0.002  -0.038  -0.001  -0.000  -0.003   0.003  -0.037
  0.001   0.011  -0.001  -0.000  -0.001   0.001   0.010  -0.001
 -0.000   0.003   0.009   0.001   0.000  -0.000   0.003   0.008
  0.003  -0.000  -0.001   0.011   0.002   0.003  -0.000  -0.001
  0.001   0.011  -0.000  -0.000  -0.001   0.001   0.010  -0.001
 -0.000   0.003   0.008   0.001   0.000  -0.000   0.003   0.007
  0.003  -0.000  -0.001   0.011   0.002   0.003  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
 -5.616   0.004  -0.006  -0.016  -0.002  -6.085   0.003  -0.005
  0.004  -5.534  -0.019   0.007   0.009   0.003  -6.007  -0.018
 -0.006  -0.019  -5.492  -0.003   0.000  -0.005  -0.018  -5.967
 -0.016   0.007  -0.003  -5.523  -0.003  -0.015   0.006  -0.003
 -0.002   0.009   0.000  -0.003  -5.621  -0.002   0.009   0.000
 -6.085   0.003  -0.005  -0.015  -0.002  -6.491   0.003  -0.005
  0.003  -6.007  -0.018   0.006   0.009   0.003  -6.417  -0.018
 -0.005  -0.018  -5.967  -0.003   0.000  -0.005  -0.018  -6.379
 -0.015   0.006  -0.003  -5.996  -0.003  -0.015   0.006  -0.003
 -0.002   0.009   0.000  -0.003  -6.089  -0.002   0.009   0.000
 -0.002   0.004  -0.015  -0.000  -0.001  -0.001   0.004  -0.015
 -0.003   0.007  -0.026  -0.001  -0.002  -0.003   0.007  -0.025
  0.001   0.011  -0.001  -0.000  -0.002   0.001   0.011  -0.001
 -0.000   0.002   0.012   0.001   0.000  -0.000   0.002   0.012
  0.003  -0.000  -0.001   0.012   0.002   0.003  -0.000  -0.001
  0.001   0.012  -0.001  -0.000  -0.001   0.001   0.011  -0.001
 -0.000   0.002   0.013   0.001   0.000  -0.000   0.002   0.012
  0.003  -0.000  -0.001   0.012   0.001   0.003  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.580   0.106  -0.001   0.183  -0.064  -1.005  -0.097   0.005  -0.092   0.063  -0.041   0.014  -0.036  -0.025  -0.043   0.008
  0.106   3.035  -0.135   0.092   0.012  -0.098  -1.235   0.115  -0.072   0.154  -0.250   0.054   0.028  -0.084  -0.020   0.013
 -0.001  -0.135   2.810   0.010   0.105   0.005   0.115  -1.050  -0.006  -0.090   0.398  -0.019   0.033   0.155   0.000  -0.008
  0.183   0.092   0.010   2.855  -0.048  -0.097  -0.072  -0.006  -0.967   0.039  -0.021   0.012  -0.017  -0.017   0.161   0.004
 -0.064   0.012   0.105  -0.048   2.729   0.063   0.158  -0.090   0.040  -1.184   0.201  -0.043   0.110   0.068   0.008  -0.020
 -1.005  -0.098   0.005  -0.097   0.063   1.151   0.091  -0.010   0.036  -0.060   0.032  -0.013   0.028   0.019   0.050  -0.005
 -0.097  -1.235   0.115  -0.072   0.158   0.091   1.226  -0.084   0.060  -0.277   0.232  -0.057  -0.035   0.089   0.013  -0.002
  0.005   0.115  -1.050  -0.006  -0.090  -0.010  -0.084   1.063   0.005   0.080  -0.414   0.044  -0.021  -0.221  -0.001   0.005
 -0.092  -0.072  -0.006  -0.967   0.040   0.036   0.060   0.005   0.883  -0.031   0.016  -0.009   0.011   0.011  -0.163  -0.003
  0.063   0.154  -0.090   0.039  -1.184  -0.060  -0.277   0.080  -0.031   1.349  -0.179   0.045  -0.094  -0.067  -0.006   0.017
 -0.041  -0.250   0.398  -0.021   0.201   0.032   0.232  -0.414   0.016  -0.179   2.115  -0.279   0.049  -0.156   0.001  -0.014
  0.014   0.054  -0.019   0.012  -0.043  -0.013  -0.057   0.044  -0.009   0.045  -0.279   0.047  -0.021   0.025  -0.003   0.004
 -0.036   0.028   0.033  -0.017   0.110   0.028  -0.035  -0.021   0.011  -0.094   0.049  -0.021   0.291   0.025   0.001  -0.033
 -0.025  -0.084   0.155  -0.017   0.068   0.019   0.089  -0.221   0.011  -0.067  -0.156   0.025   0.025   0.176  -0.000  -0.005
 -0.043  -0.020   0.000   0.161   0.008   0.050   0.013  -0.001  -0.163  -0.006   0.001  -0.003   0.001  -0.000   0.255  -0.001
  0.008   0.013  -0.008   0.004  -0.020  -0.005  -0.002   0.005  -0.003   0.017  -0.014   0.004  -0.033  -0.005  -0.001   0.004
  0.004   0.017   0.002   0.006  -0.009  -0.003  -0.014   0.020  -0.003   0.010   0.028  -0.004  -0.005  -0.021  -0.001   0.001
  0.008   0.004  -0.001  -0.006   0.000  -0.005  -0.003   0.000   0.019   0.002  -0.001   0.001  -0.001  -0.001  -0.025   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.803   0.032   0.011  -0.103  -0.012  -0.383  -0.019  -0.008   0.047   0.005   0.002   0.001   0.001  -0.002   0.001   0.001
  0.032   0.581  -0.093   0.006  -0.090  -0.019  -0.265   0.047  -0.006   0.041   0.000  -0.001  -0.002  -0.009  -0.001   0.002
  0.011  -0.093   0.635  -0.021  -0.005  -0.008   0.047  -0.278   0.011   0.002   0.002   0.008  -0.002   0.013  -0.001  -0.001
 -0.103   0.006  -0.021   0.602  -0.016   0.051  -0.007   0.011  -0.277   0.010  -0.001   0.001  -0.001  -0.005  -0.005   0.000
 -0.012  -0.090  -0.005  -0.016   0.805   0.005   0.039   0.003   0.009  -0.386  -0.002  -0.001   0.002   0.001  -0.002  -0.001
 -0.383  -0.019  -0.008   0.051   0.005   0.108   0.011   0.005  -0.018  -0.002  -0.000  -0.001   0.000   0.002  -0.001  -0.000
 -0.019  -0.265   0.047  -0.007   0.039   0.011   0.059  -0.023   0.007  -0.011   0.001   0.002   0.002   0.005   0.001  -0.001
 -0.008   0.047  -0.278   0.011   0.003   0.005  -0.023   0.056  -0.005  -0.000   0.007  -0.007  -0.000   0.004   0.001   0.000
  0.047  -0.006   0.011  -0.277   0.009  -0.018   0.007  -0.005   0.066  -0.006   0.001  -0.001   0.001   0.003   0.004  -0.000
  0.005   0.041   0.002   0.010  -0.386  -0.002  -0.011  -0.000  -0.006   0.111  -0.001  -0.001  -0.003  -0.000   0.001   0.000
  0.002   0.000   0.002  -0.001  -0.002  -0.000   0.001   0.007   0.001  -0.001  -0.113   0.035   0.002   0.006  -0.000   0.000
  0.001  -0.001   0.008   0.001  -0.001  -0.001   0.002  -0.007  -0.001  -0.001   0.035  -0.007   0.000  -0.002  -0.000  -0.000
  0.001  -0.002  -0.002  -0.001   0.002   0.000   0.002  -0.000   0.001  -0.003   0.002   0.000  -0.016   0.001   0.000   0.002
 -0.002  -0.009   0.013  -0.005   0.001   0.002   0.005   0.004   0.003  -0.000   0.006  -0.002   0.001  -0.009   0.000   0.000
  0.001  -0.001  -0.001  -0.005  -0.002  -0.001   0.001   0.001   0.004   0.001  -0.000  -0.000   0.000   0.000  -0.017   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   0.004   0.000   0.000  -0.000   0.000  -0.003  -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    1.81: real time    1.81
    FORLOC:  cpu time    0.07: real time    0.07
    FORNL :  cpu time   27.49: real time   27.47
    STRESS:  cpu time   21.35: real time   21.33
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.12: real time    0.12
    MIXING:  cpu time    0.06: real time    0.06
    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
  Hartree127833.47502127826.18864************     6.31437     2.24624     3.88791
  E(xc)   -1999.47266 -1999.52098 -2004.07949     0.04217     0.01243     0.02141
  Local  ************************253979.90414   -18.65037    -2.38109    -4.11192
  n-local  -328.99231  -329.04849  -345.75232     0.04743     0.20781     0.35755
  augment  6333.50933  6334.40971  6374.94403    -0.77395     0.53046     0.92133
  Kinetic  2870.55297  2871.88188  2912.15687    -1.15259     0.81103     1.40530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.55992   -26.51173   -14.65157    -0.04271    -0.03039    -0.05267
  in kB     -45.16499   -45.08305   -24.91491    -0.07264    -0.05168    -0.08956
  external pressure =      -38.39 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
 -----------------------------------------------------------------------------------------------
   0.214E+02 0.600E+02 -.271E+04   -.220E+02 -.615E+02 0.271E+04   0.523E+00 0.129E+01 0.209E+01   -.106E-04 0.235E-04 -.170E-04
   0.626E+02 -.115E+02 -.271E+04   -.642E+02 0.117E+02 0.271E+04   0.138E+01 -.192E+00 0.209E+01   -.197E-04 -.772E-04 -.784E-05
   0.139E+01 0.805E+00 -.276E+04   -.142E+01 -.822E+00 0.275E+04   0.124E-01 0.713E-02 0.132E+01   -.166E-04 0.261E-04 0.981E-04
   -.263E+02 0.344E+02 -.273E+04   0.269E+02 -.351E+02 0.273E+04   -.389E+00 0.454E+00 0.207E+01   -.340E-04 0.171E-04 0.168E-03
   -.352E+02 -.203E+02 -.259E+04   0.371E+02 0.214E+02 0.259E+04   -.181E+01 -.105E+01 0.203E+01   -.371E-04 -.991E-04 0.479E-04
   0.166E+02 -.400E+02 -.273E+04   -.169E+02 0.408E+02 0.273E+04   0.198E+00 -.564E+00 0.207E+01   -.239E-04 0.262E-04 0.137E-03
   0.640E+01 0.370E+01 -.276E+04   -.644E+01 -.372E+01 0.275E+04   -.214E-01 -.124E-01 0.141E+01   0.468E-04 0.509E-04 0.223E-03
   -.357E+02 -.139E+00 -.273E+04   0.363E+02 0.171E+00 0.273E+04   -.436E+00 -.199E-01 0.198E+01   0.466E-04 -.408E-04 0.159E-03
   -.179E+02 -.308E+02 -.273E+04   0.183E+02 0.313E+02 0.273E+04   -.236E+00 -.368E+00 0.198E+01   0.415E-04 0.683E-04 0.948E-04
   -.295E+01 0.873E+01 -.851E+03   0.291E+01 -.842E+01 0.851E+03   0.652E-01 -.317E+00 -.183E+00   -.244E-03 -.234E-04 0.416E-03
   0.609E+01 -.692E+01 -.851E+03   -.584E+01 0.673E+01 0.851E+03   -.242E+00 0.215E+00 -.183E+00   -.746E-04 -.150E-03 0.353E-03
   0.402E+00 0.233E+00 -.867E+03   -.443E+00 -.257E+00 0.867E+03   0.425E-01 0.245E-01 0.334E+00   -.159E-03 -.102E-03 0.442E-03
   -.441E+01 0.279E+01 -.865E+03   0.441E+01 -.278E+01 0.865E+03   -.184E-01 0.537E-02 0.240E+00   0.626E-04 0.380E-04 0.524E-03
   -.800E+01 -.462E+01 -.855E+03   0.765E+01 0.442E+01 0.855E+03   0.285E+00 0.165E+00 -.201E+00   -.137E-04 0.268E-04 0.430E-03
   0.211E+00 -.522E+01 -.865E+03   -.204E+00 0.521E+01 0.865E+03   -.458E-02 -.186E-01 0.240E+00   0.103E-03 0.227E-04 0.417E-03
   0.731E+01 0.422E+01 -.861E+03   -.728E+01 -.420E+01 0.860E+03   -.341E-01 -.197E-01 0.119E+00   0.182E-03 0.672E-05 0.399E-03
   0.186E+01 -.178E+01 -.866E+03   -.184E+01 0.181E+01 0.866E+03   -.135E-01 -.342E-01 0.281E+00   0.880E-04 0.695E-04 0.431E-03
   -.611E+00 0.250E+01 -.866E+03   0.645E+00 -.250E+01 0.866E+03   -.364E-01 0.540E-02 0.281E+00   0.564E-04 0.112E-03 0.387E-03
   -.115E+01 0.456E+00 0.995E+03   0.117E+01 -.441E+00 -.995E+03   -.220E-01 -.115E-01 -.173E+00   -.150E-03 0.375E-05 0.652E-05
   -.180E+00 -.122E+01 0.995E+03   0.204E+00 0.123E+01 -.995E+03   -.210E-01 -.133E-01 -.173E+00   -.321E-04 -.507E-04 0.668E-04
   -.166E+00 -.960E-01 0.993E+03   0.170E+00 0.979E-01 -.993E+03   0.453E-02 0.262E-02 -.241E+00   -.372E-05 -.600E-04 0.269E-05
   0.366E+00 0.178E+00 0.994E+03   -.369E+00 -.179E+00 -.994E+03   -.390E-02 -.474E-02 -.230E+00   0.178E-03 0.392E-04 0.947E-04
   -.609E+00 -.352E+00 0.994E+03   0.602E+00 0.347E+00 -.993E+03   0.349E-01 0.202E-01 -.282E+00   0.531E-04 0.117E-03 0.492E-04
   0.338E+00 0.228E+00 0.994E+03   -.340E+00 -.230E+00 -.994E+03   -.607E-02 -.101E-02 -.230E+00   0.110E-03 0.406E-04 0.163E-03
   0.785E+00 0.453E+00 0.996E+03   -.802E+00 -.463E+00 -.996E+03   0.240E-01 0.139E-01 -.159E+00   -.281E-04 -.188E-04 0.214E-03
   0.784E+00 -.651E+00 0.994E+03   -.806E+00 0.662E+00 -.994E+03   -.889E-02 0.634E-02 -.227E+00   -.211E-04 -.669E-04 0.949E-04
   -.172E+00 0.100E+01 0.994E+03   0.170E+00 -.103E+01 -.994E+03   0.106E-02 -.109E-01 -.227E+00   -.106E-03 -.377E-05 0.104E-03
   0.728E-01 0.168E+00 0.285E+04   -.691E-01 -.169E+00 -.285E+04   -.247E-02 0.489E-02 -.154E+01   0.708E-04 -.446E-04 -.433E-04
   0.182E+00 -.210E-01 0.285E+04   -.181E+00 0.247E-01 -.285E+04   0.302E-02 -.458E-02 -.154E+01   -.976E-05 0.904E-04 -.876E-04
   -.309E-02 -.175E-02 0.285E+04   -.124E-01 -.718E-02 -.285E+04   0.174E-01 0.100E-01 -.151E+01   -.151E-04 -.193E-04 -.151E-03
   -.103E+00 0.132E+00 0.285E+04   0.108E+00 -.131E+00 -.285E+04   -.649E-02 -.978E-03 -.154E+01   -.552E-04 -.295E-04 -.164E-03
   -.765E-01 -.442E-01 0.285E+04   0.527E-01 0.305E-01 -.285E+04   0.217E-01 0.125E-01 -.146E+01   0.218E-04 -.449E-05 -.112E-03
   0.623E-01 -.155E+00 0.285E+04   -.593E-01 0.159E+00 -.285E+04   -.410E-02 -.515E-02 -.154E+01   -.760E-04 -.291E-04 -.127E-03
   0.300E-01 0.173E-01 0.285E+04   -.392E-01 -.226E-01 -.285E+04   0.996E-02 0.574E-02 -.149E+01   -.156E-04 -.284E-05 -.112E-03
   -.107E+00 -.412E-02 0.285E+04   0.128E+00 0.879E-02 -.285E+04   -.225E-01 -.299E-02 -.153E+01   -.120E-04 0.962E-04 -.187E-03
   -.569E-01 -.902E-01 0.285E+04   0.717E-01 0.107E+00 -.285E+04   -.138E-01 -.180E-01 -.153E+01   0.911E-04 -.569E-04 -.126E-03
   -.174E+01 -.101E+01 -.117E+04   0.213E+01 0.123E+01 0.118E+04   -.486E+00 -.279E+00 -.204E+01   0.316E-05 -.992E-05 -.540E-04
   -.436E+02 -.252E+02 -.296E+03   0.485E+02 0.280E+02 0.296E+03   -.477E+01 -.276E+01 -.345E+00   -.351E-05 -.596E-05 -.173E-04
   0.367E+02 -.274E+02 -.289E+03   -.408E+02 0.304E+02 0.292E+03   0.412E+01 -.295E+01 -.237E+01   0.628E-05 -.444E-05 -.221E-04
   -.550E+01 0.454E+02 -.289E+03   0.601E+01 -.506E+02 0.292E+03   -.510E+00 0.505E+01 -.236E+01   0.212E-06 0.570E-05 -.245E-04
   0.226E+02 0.130E+02 -.333E+03   -.233E+02 -.135E+02 0.334E+03   0.789E+00 0.455E+00 -.943E+00   0.937E-05 -.624E-05 -.452E-05
 -----------------------------------------------------------------------------------------------
   0.158E+01 0.912E+00 0.573E+01   0.224E-12 -.107E-13 -.156E-10   -.158E+01 -.913E+00 -.572E+01   0.833E-05 -.255E-04 0.427E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.132355     -0.159594     -0.233688
     -1.25720      2.17753      0.00000        -0.204339     -0.034808     -0.233704
     -2.51440      4.35506      0.00000        -0.016013     -0.009252     -0.243499
      2.51440      0.00000      0.00000         0.173666     -0.198614     -0.378866
      1.25720      2.17753      0.00000         0.065974      0.038073      0.957607
     -0.00000      4.35506      0.00000        -0.085191      0.249700     -0.378825
      5.02879      0.00000      0.00000        -0.053602     -0.030952     -0.229135
      3.77159      2.17753      0.00000         0.189265      0.012189     -0.383184
      2.51440      4.35506      0.00000         0.105173      0.157823     -0.383208
      1.25720      0.72584     17.08710         0.028415     -0.009463     -0.155119
      0.00000      2.90337     17.08710         0.006017      0.029345     -0.155081
     -1.25720      5.08091     17.08710         0.001489      0.000870      0.048218
      3.77159      0.72584     17.08710        -0.018628      0.013229      0.015626
      2.51440      2.90337     17.08710        -0.062096     -0.035857      0.026212
      1.25720      5.08091     17.08710         0.002138     -0.022745      0.015599
      6.28599      0.72584     17.08710         0.004544      0.002622     -0.052302
      5.02879      2.90337     17.08710         0.008454     -0.007158      0.042695
      3.77159      5.08091     17.08710        -0.001972      0.010892      0.042683
      2.51440      1.45169     15.03320        -0.000547      0.004065      0.001165
      1.25720      3.62922     15.03320         0.003250     -0.002505      0.001163
     -0.00000      5.80675     15.03320         0.007751      0.004479     -0.022804
      5.02879      1.45169     15.03320        -0.006738     -0.005392     -0.021112
      3.77159      3.62922     15.03320         0.027803      0.016048     -0.049189
      2.51440      5.80675     15.03320        -0.008043     -0.003138     -0.021108
      0.00000      1.45169     15.03320         0.007059      0.004080      0.011238
     -1.25720      3.62922     15.03320        -0.030997      0.016586     -0.030559
     -2.51440      5.80675     15.03320        -0.001130     -0.035129     -0.030557
      0.00000      0.00000     13.00000         0.001351      0.003858      0.233245
     -1.25720      2.17753     13.00000         0.004021     -0.000760      0.233248
     -2.51440      4.35506     13.00000         0.001909      0.001097      0.227954
      2.51440      0.00000     13.00000        -0.001577     -0.000450      0.233563
      1.25720      2.17753     13.00000        -0.002033     -0.001178      0.238419
     -0.00000      4.35506     13.00000        -0.001178     -0.001154      0.233558
      5.02879      0.00000     13.00000         0.000784      0.000445      0.238005
      3.77159      2.17753     13.00000        -0.000835      0.001777      0.240032
      2.51440      4.35506     13.00000         0.001132     -0.001614      0.240027
      1.17235      2.12838      2.17607        -0.092214     -0.053297     -0.359905
      2.12037      2.67709      2.24075         0.088796      0.051384     -0.024566
      0.36099      2.70422      2.63474        -0.061592      0.039964      0.024555
      1.26761      1.13770      2.63404         0.003961     -0.073304      0.024548
      0.20060      1.56742      1.02751         0.048129      0.027839      0.057050
 -----------------------------------------------------------------------------------
    total drift:                               -0.000242     -0.000173      0.012834


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -209.08879709 eV

  energy  without entropy=     -206.83393160  energy(sigma->0) =     -207.96136435
 


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


    POTLOK:  cpu time    0.55: real time    0.55


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


 stress matrix after NEB project (eV)
    -26.55992     -0.04271     -0.05267
     -0.04271    -26.51173     -0.03039
     -0.05267     -0.03039    -14.65157
  FORCES: max atom, RMS     0.375334    0.064456
  FORCE total and by dimension    0.412718    0.359905
  Stress total and by dimension   40.286232   26.559918
     LOOP+:  cpu time 1683.22: real time 1686.38
    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):     1696.693
                            User time (sec):     1694.282
                          System time (sec):        2.412
                         Elapsed time (sec):     1699.943
  
                   Maximum memory used (kb):      271228.
                   Average memory used (kb):           0.
  
                          Minor page faults:       290578
                          Major page faults:            6
                 Voluntary context switches:          651
