 vasp.5.3.5 31Mar14 (build Oct 06 2014 10:04:39) complex                        
  
 executed on erc2-20140120-mkl_sc date 2017.04.20  21:08:36
 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) - Asymptotic             
  positions in cartesian coordinates
  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) - Asymptotic             
  positions in cartesian coordinates
  velocities in cartesian coordinates
 


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


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

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

 
 
 KPOINTS: K-points                                

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


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




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


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

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

 Electronic Relaxation 1
   ENCUT  =  350.0 eV  25.72 Ry    5.07 a.u.  11.51 11.51 29.17*2*pi/ulx,y,z
   ENINI  =  350.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.130E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  58.69 12.01  1.01
  Ionic Valenz
   ZVAL   =  10.00  4.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     368.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =    -1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.98       155.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.196683  2.261402 19.484214  1.432049
  Thomas-Fermi vector in A             =   2.332617
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

 Exchange correlation treatment:
   GGA     =    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
   0.33333333  0.33333333  0.33995283
   0.49122272  0.41228011  0.35902575
   0.25439072  0.41227595  0.35902575
   0.25438656  0.17544395  0.35902575
   0.33333333  0.33333333  0.28273406
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
  -1.25719822  2.17753119  0.00000000
  -2.51439644  4.35506239  0.00000000
   2.51439644  0.00000000  0.00000000
   1.25719822  2.17753119  0.00000000
  -0.00000000  4.35506239  0.00000000
   5.02879288  0.00000000  0.00000000
   3.77159466  2.17753119  0.00000000
   2.51439644  4.35506239  0.00000000
   1.25719822  0.72584373 17.08710000
   0.00000000  2.90337493 17.08710000
  -1.25719822  5.08090612 17.08710000
   3.77159466  0.72584373 17.08710000
   2.51439644  2.90337493 17.08710000
   1.25719822  5.08090612 17.08710000
   6.28599111  0.72584373 17.08710000
   5.02879288  2.90337493 17.08710000
   3.77159466  5.08090612 17.08710000
   2.51439644  1.45168746 15.03320000
   1.25719822  3.62921866 15.03320000
  -0.00000000  5.80674985 15.03320000
   5.02879288  1.45168746 15.03320000
   3.77159466  3.62921866 15.03320000
   2.51439644  5.80674985 15.03320000
   0.00000000  1.45168746 15.03320000
  -1.25719822  3.62921866 15.03320000
  -2.51439644  5.80674985 15.03320000
   0.00000000  0.00000000 13.00000000
  -1.25719822  2.17753119 13.00000000
  -2.51439644  4.35506239 13.00000000
   2.51439644  0.00000000 13.00000000
   1.25719822  2.17753119 13.00000000
  -0.00000000  4.35506239 13.00000000
   5.02879288  0.00000000 13.00000000
   3.77159466  2.17753119 13.00000000
   2.51439644  4.35506239 13.00000000
   1.25719822  2.17753119  6.50000000
   2.15043252  2.69325839  6.86468000
   0.36397962  2.69323119  6.86468000
   1.25718252  1.14610400  6.86468000
   1.25719822  2.17753119  5.40596000
 


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


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

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

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

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


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

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

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


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


 Maximum index for augmentation-charges         1166 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.51: real time    0.51
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time   30.14: real time   30.15
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   30.68: real time   30.72

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) : 0.2385084E+04  (-0.1321042E+05)
 number of electron     368.0000059 magnetization      41.0000000
 augmentation part      368.0000059 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128318.63548573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.98199277
  PAW double counting   =     39871.11108927   -42329.87240072
  entropy T*S    EENTRO =        -0.53342698
  eigenvalues    EBANDS =      2244.15606575
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      2385.08439808 eV

  energy without entropy =     2385.61782506  energy(sigma->0) =     2385.35111157


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




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


     EDDAV:  cpu time   27.69: real time   27.67
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   27.69: real time   27.73

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) :-0.2348071E+04  (-0.2226628E+04)
 number of electron     368.0000059 magnetization      41.0000000
 augmentation part      368.0000059 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128318.63548573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.98199277
  PAW double counting   =     39871.11108927   -42329.87240072
  entropy T*S    EENTRO =        -1.16760359
  eigenvalues    EBANDS =      -103.28099730
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =        37.01315842 eV

  energy without entropy =       38.18076201  energy(sigma->0) =       37.59696022


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




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


     EDDAV:  cpu time   28.80: real time   28.79
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   28.81: real time   28.84

 eigenvalue-minimisations  : 10074
 total energy-change (2. order) :-0.2230480E+03  (-0.1962779E+03)
 number of electron     368.0000059 magnetization      41.0000000
 augmentation part      368.0000059 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128318.63548573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.98199277
  PAW double counting   =     39871.11108927   -42329.87240072
  entropy T*S    EENTRO =        -2.41011135
  eigenvalues    EBANDS =      -325.08649908
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -186.03485112 eV

  energy without entropy =     -183.62473976  energy(sigma->0) =     -184.82979544


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




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


     EDDAV:  cpu time   29.36: real time   29.45
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   29.36: real time   29.50

 eigenvalue-minimisations  : 10376
 total energy-change (2. order) :-0.1036156E+02  (-0.9835841E+01)
 number of electron     368.0000059 magnetization      41.0000000
 augmentation part      368.0000059 magnetization      41.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128318.63548573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.98199277
  PAW double counting   =     39871.11108927   -42329.87240072
  entropy T*S    EENTRO =        -2.31820394
  eigenvalues    EBANDS =      -335.53997020
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -196.39641483 eV

  energy without entropy =     -194.07821089  energy(sigma->0) =     -195.23731286


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




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


     EDDAV:  cpu time   37.04: real time   37.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.28: real time    1.28
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   38.33: real time   38.43

 eigenvalue-minimisations  : 14088
 total energy-change (2. order) :-0.3103963E+00  (-0.3102057E+00)
 number of electron     368.0000056 magnetization      38.6523919
 augmentation part      222.2852512 magnetization      34.8311246

 Broyden mixing:
  rms(total) = 0.17307E+01    rms(broyden)= 0.17296E+01
  rms(prec ) = 0.17399E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128318.63548573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.98199277
  PAW double counting   =     39871.11108927   -42329.87240072
  entropy T*S    EENTRO =        -2.31792906
  eigenvalues    EBANDS =      -335.85064138
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -196.70681113 eV

  energy without entropy =     -194.38888207  energy(sigma->0) =     -195.54784660


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




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


    POTLOK:  cpu time    0.46: real time    0.46
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.44: real time    3.49
  RMM-DIIS:  cpu time   20.96: real time   20.95
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.67: real time   26.83

 eigenvalue-minimisations  :  9960
 total energy-change (2. order) : 0.8027949E+01  (-0.1761302E+01)
 number of electron     368.0000049 magnetization      37.1067516
 augmentation part      223.4036925 magnetization      33.2520080

 Broyden mixing:
  rms(total) = 0.83058E+00    rms(broyden)= 0.82990E+00
  rms(prec ) = 0.86179E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  0.7317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.34839696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1137.90666305
  PAW double counting   =     39930.41183636   -42386.88314694
  entropy T*S    EENTRO =        -2.30692916
  eigenvalues    EBANDS =      -365.33545239
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -188.67886232 eV

  energy without entropy =     -186.37193315  energy(sigma->0) =     -187.52539773


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




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


    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   20.98: real time   20.97
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.80: real time   26.82

 eigenvalue-minimisations  : 10087
 total energy-change (2. order) :-0.1249155E+02  (-0.1004869E+01)
 number of electron     368.0000063 magnetization      36.9444612
 augmentation part      222.5898483 magnetization      32.8863404

 Broyden mixing:
  rms(total) = 0.30908E+01    rms(broyden)= 0.30905E+01
  rms(prec ) = 0.41139E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4061
  0.7371  0.0751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128334.87966341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1131.79325249
  PAW double counting   =     39989.34944987   -42452.58223429
  entropy T*S    EENTRO =        -1.92356956
  eigenvalues    EBANDS =      -323.80421148
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -201.17041265 eV

  energy without entropy =     -199.24684309  energy(sigma->0) =     -200.20862787


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




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


    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    3.52
  RMM-DIIS:  cpu time   21.54: real time   21.52
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.35: real time   27.38

 eigenvalue-minimisations  : 10280
 total energy-change (2. order) : 0.5029136E+01  (-0.1118390E+00)
 number of electron     368.0000057 magnetization      36.4147923
 augmentation part      222.5986806 magnetization      32.4303845

 Broyden mixing:
  rms(total) = 0.11530E+01    rms(broyden)= 0.11519E+01
  rms(prec ) = 0.14210E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3755
  0.7346  0.3418  0.0501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128334.34643833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1134.47297137
  PAW double counting   =     39990.83026775   -42454.18347287
  entropy T*S    EENTRO =        -2.22143617
  eigenvalues    EBANDS =      -321.56973165
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -196.14127618 eV

  energy without entropy =     -193.91984000  energy(sigma->0) =     -195.03055809


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.57: real time    3.57
  RMM-DIIS:  cpu time   21.04: real time   21.02
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.91: real time   26.94

 eigenvalue-minimisations  : 10089
 total energy-change (2. order) :-0.3584573E+01  (-0.1076107E+00)
 number of electron     368.0000030 magnetization      35.3856611
 augmentation part      222.7768145 magnetization      31.4110469

 Broyden mixing:
  rms(total) = 0.14374E+01    rms(broyden)= 0.14373E+01
  rms(prec ) = 0.16297E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4092
  0.7426  0.7426  0.0500  0.1014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128322.92431244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1131.30542201
  PAW double counting   =     39987.12974934   -42450.14975668
  entropy T*S    EENTRO =        -2.35832798
  eigenvalues    EBANDS =      -333.60518701
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -199.72584903 eV

  energy without entropy =     -197.36752105  energy(sigma->0) =     -198.54668504


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.54: real time    3.54
  RMM-DIIS:  cpu time   21.06: real time   21.04
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.90: real time   26.92

 eigenvalue-minimisations  : 10087
 total energy-change (2. order) :-0.5746964E+00  (-0.9944651E-01)
 number of electron     368.0000053 magnetization      34.9203388
 augmentation part      222.8824437 magnetization      30.9563377

 Broyden mixing:
  rms(total) = 0.62640E+00    rms(broyden)= 0.62626E+00
  rms(prec ) = 0.67629E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3751
  0.7497  0.7497  0.2385  0.0874  0.0499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128336.88106567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1130.24346609
  PAW double counting   =     39982.39810769   -42445.08747334
  entropy T*S    EENTRO =        -2.28134090
  eigenvalues    EBANDS =      -319.56880303
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -200.30054543 eV

  energy without entropy =     -198.01920453  energy(sigma->0) =     -199.15987498


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.45: real time    3.63
  RMM-DIIS:  cpu time   21.41: real time   21.39
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.15: real time   27.36

 eigenvalue-minimisations  : 10249
 total energy-change (2. order) :-0.8175862E+00  (-0.3811908E-01)
 number of electron     368.0000045 magnetization      32.0842147
 augmentation part      222.8686859 magnetization      28.1660720

 Broyden mixing:
  rms(total) = 0.66757E+00    rms(broyden)= 0.66748E+00
  rms(prec ) = 0.71950E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5479
  1.1795  1.1795  0.6741  0.0500  0.0899  0.1142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128337.65751396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1129.59563404
  PAW double counting   =     39980.00742786   -42442.98010745
  entropy T*S    EENTRO =        -2.31991910
  eigenvalues    EBANDS =      -318.64021672
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -201.11813161 eV

  energy without entropy =     -198.79821251  energy(sigma->0) =     -199.95817206


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




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


    POTLOK:  cpu time    0.46: real time    0.46
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.49: real time    3.49
  RMM-DIIS:  cpu time   20.85: real time   20.84
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.61: real time   26.74

 eigenvalue-minimisations  : 10027
 total energy-change (2. order) :-0.2373855E+01  (-0.1866438E+00)
 number of electron     368.0000050 magnetization      31.1496745
 augmentation part      222.5511493 magnetization      27.4288013

 Broyden mixing:
  rms(total) = 0.86540E+00    rms(broyden)= 0.86528E+00
  rms(prec ) = 0.94746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5218
  1.4347  1.1494  0.6806  0.0500  0.1362  0.1147  0.0871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128371.49408014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1127.94790888
  PAW double counting   =     39966.52996502   -42431.76390417
  entropy T*S    EENTRO =        -2.25879856
  eigenvalues    EBANDS =      -283.32964147
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -203.49198672 eV

  energy without entropy =     -201.23318815  energy(sigma->0) =     -202.36258743


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.45: real time    3.45
  RMM-DIIS:  cpu time   21.15: real time   21.14
    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   26.91: real time   26.93

 eigenvalue-minimisations  : 10163
 total energy-change (2. order) : 0.2113074E+00  (-0.5054418E-01)
 number of electron     368.0000042 magnetization      29.9727092
 augmentation part      222.5556723 magnetization      26.3915976

 Broyden mixing:
  rms(total) = 0.44490E+00    rms(broyden)= 0.44472E+00
  rms(prec ) = 0.48507E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5558
  1.7838  0.9874  0.6575  0.6575  0.0500  0.1211  0.0877  0.1015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128375.02050780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1128.10948558
  PAW double counting   =     39959.98083102   -42425.32546609
  entropy T*S    EENTRO =        -2.30612544
  eigenvalues    EBANDS =      -279.59546027
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -203.28067927 eV

  energy without entropy =     -200.97455383  energy(sigma->0) =     -202.12761655


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




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


    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    3.45
  RMM-DIIS:  cpu time   20.89: real time   20.87
    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   26.64: real time   26.67

 eigenvalue-minimisations  : 10025
 total energy-change (2. order) :-0.1385689E+01  (-0.2587938E-01)
 number of electron     368.0000045 magnetization      29.2743408
 augmentation part      222.7837334 magnetization      25.9161641

 Broyden mixing:
  rms(total) = 0.63223E+00    rms(broyden)= 0.63216E+00
  rms(prec ) = 0.69016E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5533
  2.0136  0.8948  0.8948  0.6957  0.0500  0.1279  0.1174  0.0881  0.0972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128375.91731738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1126.67063856
  PAW double counting   =     39948.03156253   -42411.67660150
  entropy T*S    EENTRO =        -2.29384496
  eigenvalues    EBANDS =      -280.35736913
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -204.66636815 eV

  energy without entropy =     -202.37252319  energy(sigma->0) =     -203.51944567


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




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


    POTLOK:  cpu time    0.48: 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   20.86: real time   20.85
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.67: real time   26.70

 eigenvalue-minimisations  :  9987
 total energy-change (2. order) :-0.2542498E+00  (-0.1628674E-01)
 number of electron     368.0000044 magnetization      27.9461557
 augmentation part      222.8770488 magnetization      24.7465469

 Broyden mixing:
  rms(total) = 0.29603E+00    rms(broyden)= 0.29593E+00
  rms(prec ) = 0.31978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  2.4314  0.9852  0.9852  0.6621  0.5792  0.0500  0.1241  0.1089  0.0873  0.0956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128376.03760540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1126.31793311
  PAW double counting   =     39942.36958441   -42405.30458714
  entropy T*S    EENTRO =        -2.30775832
  eigenvalues    EBANDS =      -280.83474831
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -204.92061792 eV

  energy without entropy =     -202.61285960  energy(sigma->0) =     -203.76673876


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




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


    POTLOK:  cpu time    0.48: 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   21.43: real time   21.41
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   27.26: real time   27.30

 eigenvalue-minimisations  :  9838
 total energy-change (2. order) :-0.1405317E+01  (-0.3305700E-01)
 number of electron     368.0000046 magnetization      26.6819766
 augmentation part      222.6972064 magnetization      23.7990226

 Broyden mixing:
  rms(total) = 0.59953E+00    rms(broyden)= 0.59945E+00
  rms(prec ) = 0.65835E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  3.2170  1.1191  1.1191  0.6951  0.6951  0.0500  0.1263  0.1119  0.1062  0.0882
  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128383.85648026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1125.40595995
  PAW double counting   =     39938.97206396   -42402.60080005
  entropy T*S    EENTRO =        -2.29134436
  eigenvalues    EBANDS =      -272.83189813
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -206.32593516 eV

  energy without entropy =     -204.03459080  energy(sigma->0) =     -205.18026298


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




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


    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    3.52
  RMM-DIIS:  cpu time   20.55: real time   20.54
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.30: real time   26.40

 eigenvalue-minimisations  :  9759
 total energy-change (2. order) :-0.9765110E+00  (-0.3348620E-01)
 number of electron     368.0000048 magnetization      26.0162272
 augmentation part      222.5499500 magnetization      23.4724019

 Broyden mixing:
  rms(total) = 0.19228E+00    rms(broyden)= 0.19209E+00
  rms(prec ) = 0.20733E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  3.5534  1.1705  1.1705  0.6985  0.6985  0.3339  0.0500  0.1251  0.1136  0.0874
  0.1006  0.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128389.09912873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1124.68644595
  PAW double counting   =     39934.28861966   -42398.47822957
  entropy T*S    EENTRO =        -2.28621591
  eigenvalues    EBANDS =      -267.29050133
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -207.30244621 eV

  energy without entropy =     -205.01623030  energy(sigma->0) =     -206.15933825


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   20.75: real time   20.74
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.35: real time    1.35
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.63: real time   26.66

 eigenvalue-minimisations  :  9840
 total energy-change (2. order) :-0.8436492E+00  (-0.2461091E-01)
 number of electron     368.0000050 magnetization      25.3312403
 augmentation part      222.6123761 magnetization      23.0679002

 Broyden mixing:
  rms(total) = 0.36233E+00    rms(broyden)= 0.36225E+00
  rms(prec ) = 0.39702E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7268
  4.1805  1.4761  1.0188  0.7174  0.7174  0.6527  0.0500  0.1239  0.1228  0.1092
  0.0880  0.0933  0.0979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128383.07103677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.98363489
  PAW double counting   =     39924.51105366   -42387.97694322
  entropy T*S    EENTRO =        -2.27796550
  eigenvalues    EBANDS =      -274.19140220
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.14609541 eV

  energy without entropy =     -205.86812990  energy(sigma->0) =     -207.00711266


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.55: real time    3.55
  RMM-DIIS:  cpu time   20.63: real time   20.62
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.48: real time   26.50

 eigenvalue-minimisations  :  9868
 total energy-change (2. order) :-0.7083726E+00  (-0.2560828E-01)
 number of electron     368.0000051 magnetization      25.1467510
 augmentation part      222.7369850 magnetization      23.1997217

 Broyden mixing:
  rms(total) = 0.12506E+00    rms(broyden)= 0.12490E+00
  rms(prec ) = 0.13609E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  4.3454  1.5959  0.9615  0.7604  0.7604  0.6496  0.3118  0.0500  0.1268  0.1159
  0.1078  0.0875  0.0968  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128373.14760357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.30265212
  PAW double counting   =     39911.89771491   -42374.33578943
  entropy T*S    EENTRO =        -2.27572830
  eigenvalues    EBANDS =      -285.17227749
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -208.85446805 eV

  energy without entropy =     -206.57873974  energy(sigma->0) =     -207.71660389


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




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


    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   21.15: real time   21.14
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.88: real time   26.90

 eigenvalue-minimisations  : 10093
 total energy-change (2. order) :-0.2661936E+00  (-0.7449658E-02)
 number of electron     368.0000052 magnetization      24.7182790
 augmentation part      222.7199237 magnetization      22.8904176

 Broyden mixing:
  rms(total) = 0.20672E+00    rms(broyden)= 0.20667E+00
  rms(prec ) = 0.22957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  5.0164  1.9577  1.0750  1.0750  0.9135  0.6039  0.6039  0.0500  0.1271  0.1207
  0.1111  0.1045  0.0877  0.0942  0.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128369.39972457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1123.12694044
  PAW double counting   =     39908.30518866   -42370.73136929
  entropy T*S    EENTRO =        -2.27005785
  eigenvalues    EBANDS =      -289.02820273
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.12066162 eV

  energy without entropy =     -206.85060377  energy(sigma->0) =     -207.98563270


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.55: real time    3.54
  RMM-DIIS:  cpu time   20.66: real time   20.65
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   26.50: real time   26.53

 eigenvalue-minimisations  :  9818
 total energy-change (2. order) :-0.4332151E+00  (-0.1798730E-01)
 number of electron     368.0000052 magnetization      24.6195508
 augmentation part      222.6849036 magnetization      23.0496533

 Broyden mixing:
  rms(total) = 0.13082E+00    rms(broyden)= 0.13072E+00
  rms(prec ) = 0.14465E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  5.1609  2.0511  1.1114  1.1114  0.9129  0.6121  0.6121  0.1818  0.0500  0.1255
  0.1207  0.1104  0.0875  0.0987  0.0939  0.0939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128356.99739417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.85647662
  PAW double counting   =     39898.84634018   -42361.58281289
  entropy T*S    EENTRO =        -2.27168829
  eigenvalues    EBANDS =      -301.28136192
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.55387674 eV

  energy without entropy =     -207.28218845  energy(sigma->0) =     -208.41803259


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




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


    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   21.11: real time   21.09
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   26.92: real time   26.95

 eigenvalue-minimisations  : 10106
 total energy-change (2. order) :-0.8446580E-01  (-0.2730081E-02)
 number of electron     368.0000053 magnetization      24.2753219
 augmentation part      222.6834667 magnetization      22.7755919

 Broyden mixing:
  rms(total) = 0.10463E+00    rms(broyden)= 0.10459E+00
  rms(prec ) = 0.11604E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8905
  6.2237  2.5439  1.3066  1.0263  1.0263  0.9282  0.6469  0.5416  0.0500  0.1270
  0.1238  0.1137  0.1075  0.0876  0.0982  0.0932  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128352.95988679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.79127277
  PAW double counting   =     39896.26849940   -42359.05149955
  entropy T*S    EENTRO =        -2.26847691
  eigenvalues    EBANDS =      -305.29481519
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.63834254 eV

  energy without entropy =     -207.36986563  energy(sigma->0) =     -208.50410409


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   20.44: real time   20.42
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   26.25: real time   26.28

 eigenvalue-minimisations  :  9775
 total energy-change (2. order) :-0.1949817E+00  (-0.1077124E-01)
 number of electron     368.0000054 magnetization      24.2021574
 augmentation part      222.7607391 magnetization      22.9242530

 Broyden mixing:
  rms(total) = 0.12738E+00    rms(broyden)= 0.12734E+00
  rms(prec ) = 0.14285E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8735
  6.4947  2.6000  1.4466  1.0210  1.0210  0.9166  0.6388  0.5548  0.0500  0.1373
  0.1255  0.1255  0.1138  0.1046  0.0876  0.0985  0.0930  0.0930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128332.25788781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.58867145
  PAW double counting   =     39885.74143514   -42348.51720244
  entropy T*S    EENTRO =        -2.26387362
  eigenvalues    EBANDS =      -326.00103068
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.83332424 eV

  energy without entropy =     -207.56945062  energy(sigma->0) =     -208.70138743


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   22.32: real time   22.31
    ORTHCH:  cpu time    0.46: real time    0.46
       DOS:  cpu time    0.36: real time    0.36
    CHARGE:  cpu time    2.30: real time    2.37
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   29.50: real time   29.59

 eigenvalue-minimisations  : 10308
 total energy-change (2. order) :-0.2765496E-01  (-0.1080033E-02)
 number of electron     368.0000054 magnetization      24.0364186
 augmentation part      222.7661481 magnetization      22.7931484

 Broyden mixing:
  rms(total) = 0.61559E-01    rms(broyden)= 0.61534E-01
  rms(prec ) = 0.69399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8773
  6.8417  2.3555  1.6608  1.0180  1.0180  0.9274  0.6774  0.6774  0.4951  0.0500
  0.1272  0.1251  0.1148  0.1094  0.0876  0.1015  0.0972  0.0927  0.0927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128329.35408071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.55121933
  PAW double counting   =     39884.94890678   -42347.75674909
  entropy T*S    EENTRO =        -2.26150316
  eigenvalues    EBANDS =      -328.86533609
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.86097921 eV

  energy without entropy =     -207.59947605  energy(sigma->0) =     -208.73022763


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




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


    POTLOK:  cpu time    0.64: real time    0.64
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.91: real time    3.91
  RMM-DIIS:  cpu time   20.65: real time   20.64
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.03: real time   27.04

 eigenvalue-minimisations  :  9852
 total energy-change (2. order) :-0.1140404E+00  (-0.1484841E-02)
 number of electron     368.0000054 magnetization      23.9918097
 augmentation part      222.7322375 magnetization      22.7583904

 Broyden mixing:
  rms(total) = 0.72774E-01    rms(broyden)= 0.72764E-01
  rms(prec ) = 0.81722E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8498
  6.9146  2.3244  1.6962  1.0456  1.0456  0.9249  0.6943  0.6943  0.4979  0.0500
  0.1610  0.1272  0.1247  0.1152  0.1098  0.0876  0.0994  0.0986  0.0927  0.0927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128326.72968461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.44937997
  PAW double counting   =     39888.39591606   -42351.48500150
  entropy T*S    EENTRO =        -2.26168746
  eigenvalues    EBANDS =      -331.22050578
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.97501959 eV

  energy without entropy =     -207.71333213  energy(sigma->0) =     -208.84417586


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.51: real time    3.50
  RMM-DIIS:  cpu time   21.28: real time   21.27
    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   27.09: real time   27.12

 eigenvalue-minimisations  : 10179
 total energy-change (2. order) :-0.2056781E-01  (-0.3637493E-03)
 number of electron     368.0000055 magnetization      23.9163429
 augmentation part      222.7262132 magnetization      22.6885954

 Broyden mixing:
  rms(total) = 0.50086E-01    rms(broyden)= 0.50078E-01
  rms(prec ) = 0.60622E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8836
  7.2365  2.4570  1.6618  1.1684  1.1684  0.9360  0.9360  0.7229  0.6350  0.5272
  0.0500  0.1275  0.1250  0.1165  0.1111  0.1079  0.0876  0.0988  0.0978  0.0926
  0.0926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128325.17677725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.42666450
  PAW double counting   =     39889.34084956   -42352.49361993
  entropy T*S    EENTRO =        -2.26124694
  eigenvalues    EBANDS =      -332.70802107
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -209.99558740 eV

  energy without entropy =     -207.73434046  energy(sigma->0) =     -208.86496393


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




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


    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    3.57
  RMM-DIIS:  cpu time   20.99: real time   20.97
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   26.74: real time   26.89

 eigenvalue-minimisations  :  9972
 total energy-change (2. order) :-0.2453982E-01  (-0.4898778E-03)
 number of electron     368.0000054 magnetization      23.8923274
 augmentation part      222.7329968 magnetization      22.6880307

 Broyden mixing:
  rms(total) = 0.55586E-01    rms(broyden)= 0.55581E-01
  rms(prec ) = 0.63300E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8656
  7.3522  2.4713  1.7143  1.1297  1.1297  1.1261  1.0019  0.7217  0.6479  0.5239
  0.0500  0.1274  0.1255  0.1219  0.1127  0.1127  0.0876  0.1041  0.0927  0.0927
  0.0992  0.0972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128317.87339452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.39035431
  PAW double counting   =     39890.53209871   -42353.76537765
  entropy T*S    EENTRO =        -2.26269511
  eigenvalues    EBANDS =      -339.91767669
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.02012722 eV

  energy without entropy =     -207.75743211  energy(sigma->0) =     -208.88877966


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




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


    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    3.52
  RMM-DIIS:  cpu time   21.62: real time   21.61
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.26
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.45: real time   27.48

 eigenvalue-minimisations  : 10293
 total energy-change (2. order) :-0.5827616E-02  (-0.1273986E-03)
 number of electron     368.0000054 magnetization      23.8762354
 augmentation part      222.7351467 magnetization      22.6787502

 Broyden mixing:
  rms(total) = 0.23675E-01    rms(broyden)= 0.23668E-01
  rms(prec ) = 0.28900E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8584
  7.3982  2.2286  2.2286  1.2155  1.0663  1.0663  0.9724  0.7498  0.6380  0.5433
  0.4241  0.0500  0.1276  0.1249  0.1191  0.1134  0.1091  0.0876  0.1011  0.0925
  0.0925  0.0975  0.0959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128315.21835440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.37830258
  PAW double counting   =     39891.06605474   -42354.32461734
  entropy T*S    EENTRO =        -2.26332741
  eigenvalues    EBANDS =      -342.54057673
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.02595483 eV

  energy without entropy =     -207.76262743  energy(sigma->0) =     -208.89429113


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




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


    POTLOK:  cpu time    0.46: real time    0.46
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   21.14: real time   21.18
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   26.93: real time   27.10

 eigenvalue-minimisations  : 10102
 total energy-change (2. order) :-0.9045911E-02  (-0.1065100E-03)
 number of electron     368.0000054 magnetization      23.8569220
 augmentation part      222.7313758 magnetization      22.6587335

 Broyden mixing:
  rms(total) = 0.36120E-01    rms(broyden)= 0.36117E-01
  rms(prec ) = 0.40521E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8676
  7.4486  2.5130  2.5130  1.2314  1.0511  1.0511  0.9281  0.9281  0.6602  0.6602
  0.5121  0.0500  0.1280  0.1248  0.1248  0.1141  0.1118  0.1085  0.0876  0.0986
  0.0986  0.0926  0.0926  0.0940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128312.53874398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.36443300
  PAW double counting   =     39892.24320268   -42355.52917782
  entropy T*S    EENTRO =        -2.26401018
  eigenvalues    EBANDS =      -345.18726816
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.03500074 eV

  energy without entropy =     -207.77099056  energy(sigma->0) =     -208.90299565


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.44: real time    3.43
  RMM-DIIS:  cpu time   20.97: real time   20.96
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.27: real time    1.27
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   26.70: real time   26.76

 eigenvalue-minimisations  : 10019
 total energy-change (2. order) :-0.8745647E-02  (-0.1492814E-03)
 number of electron     368.0000054 magnetization      23.8481689
 augmentation part      222.7270366 magnetization      22.6493802

 Broyden mixing:
  rms(total) = 0.98059E-02    rms(broyden)= 0.97976E-02
  rms(prec ) = 0.12377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8738
  7.4666  2.5952  2.5952  1.3416  1.0911  1.0911  0.9340  0.9340  0.7614  0.6486
  0.5565  0.5048  0.0500  0.1277  0.1256  0.1245  0.1154  0.1108  0.1082  0.0876
  0.0987  0.0987  0.0926  0.0926  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128308.49276631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.34676372
  PAW double counting   =     39893.94265102   -42357.25885937
  entropy T*S    EENTRO =        -2.26472016
  eigenvalues    EBANDS =      -349.19337901
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04374639 eV

  energy without entropy =     -207.77902623  energy(sigma->0) =     -208.91138631


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




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


    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   21.25: real time   21.23
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   27.09: real time   27.12

 eigenvalue-minimisations  : 10099
 total energy-change (2. order) :-0.2072107E-02  (-0.6552758E-04)
 number of electron     368.0000054 magnetization      23.8419943
 augmentation part      222.7355472 magnetization      22.6524208

 Broyden mixing:
  rms(total) = 0.24566E-01    rms(broyden)= 0.24564E-01
  rms(prec ) = 0.27526E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8725
  7.4835  2.6264  2.6264  1.6017  1.1638  1.1638  0.9866  0.9866  0.8288  0.6341
  0.6341  0.5110  0.0500  0.1279  0.1253  0.1245  0.1154  0.1122  0.1122  0.1072
  0.0876  0.0991  0.0982  0.0926  0.0926  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128303.95626332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.33403568
  PAW double counting   =     39894.84632943   -42358.13746028
  entropy T*S    EENTRO =        -2.26496682
  eigenvalues    EBANDS =      -353.74405690
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04581850 eV

  energy without entropy =     -207.78085168  energy(sigma->0) =     -208.91333509


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.50: real time    3.49
  RMM-DIIS:  cpu time   21.21: real time   21.19
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.30: real time    1.30
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   27.06: real time   27.09

 eigenvalue-minimisations  : 10114
 total energy-change (2. order) :-0.8930891E-03  (-0.3921701E-04)
 number of electron     368.0000054 magnetization      23.8363611
 augmentation part      222.7419081 magnetization      22.6536441

 Broyden mixing:
  rms(total) = 0.81974E-02    rms(broyden)= 0.81934E-02
  rms(prec ) = 0.95904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8745
  7.4922  2.6811  2.6811  1.9325  1.1447  1.1447  0.9948  0.9948  0.8441  0.6547
  0.6324  0.5248  0.4598  0.0500  0.1276  0.1263  0.1246  0.1156  0.1111  0.1084
  0.0876  0.1039  0.0986  0.0986  0.0926  0.0926  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128300.76227872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.32498063
  PAW double counting   =     39895.50768552   -42358.77619798
  entropy T*S    EENTRO =        -2.26472878
  eigenvalues    EBANDS =      -356.95273599
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04671159 eV

  energy without entropy =     -207.78198280  energy(sigma->0) =     -208.91434720


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




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


    POTLOK:  cpu time    0.63: real time    0.63
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    5.08: real time    5.08
  RMM-DIIS:  cpu time   24.74: real time   24.72
    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   32.27: real time   32.34

 eigenvalue-minimisations  : 10158
 total energy-change (2. order) :-0.1867807E-02  (-0.2153632E-04)
 number of electron     368.0000054 magnetization      23.8303605
 augmentation part      222.7421525 magnetization      22.6480945

 Broyden mixing:
  rms(total) = 0.16910E-01    rms(broyden)= 0.16908E-01
  rms(prec ) = 0.18928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8994
  7.5077  3.6145  2.3913  2.3913  1.0863  1.0863  1.0685  1.0685  0.8807  0.8010
  0.6221  0.6221  0.5067  0.0500  0.1276  0.1267  0.1245  0.1161  0.1116  0.1105
  0.1086  0.0876  0.0927  0.0927  0.0928  0.0988  0.0988  0.0969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128299.30222980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.32046900
  PAW double counting   =     39896.30085781   -42359.55864815
  entropy T*S    EENTRO =        -2.26475240
  eigenvalues    EBANDS =      -358.42083958
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.04857940 eV

  energy without entropy =     -207.78382700  energy(sigma->0) =     -208.91620320


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   21.03: real time   21.02
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.02: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   26.76: real time   26.77

 eigenvalue-minimisations  : 10060
 total energy-change (2. order) :-0.1537335E-02  (-0.1877993E-04)
 number of electron     368.0000054 magnetization      23.8280070
 augmentation part      222.7412754 magnetization      22.6455608

 Broyden mixing:
  rms(total) = 0.34743E-02    rms(broyden)= 0.34697E-02
  rms(prec ) = 0.44285E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8919
  7.5193  3.7396  2.4572  2.4572  1.0877  1.0877  1.0762  1.0762  0.8299  0.8299
  0.6216  0.6216  0.5021  0.4249  0.0500  0.1275  0.1265  0.1245  0.1156  0.1130
  0.1098  0.1082  0.0876  0.0987  0.0987  0.0926  0.0926  0.0932  0.0946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128298.09623544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31688964
  PAW double counting   =     39897.12081694   -42360.37053168
  entropy T*S    EENTRO =        -2.26441230
  eigenvalues    EBANDS =      -359.63320761
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05011673 eV

  energy without entropy =     -207.78570443  energy(sigma->0) =     -208.91791058


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




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


    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    3.45
  RMM-DIIS:  cpu time   21.30: real time   21.29
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   27.05: real time   27.08

 eigenvalue-minimisations  : 10220
 total energy-change (2. order) :-0.5956741E-03  (-0.6264878E-05)
 number of electron     368.0000054 magnetization      23.8233190
 augmentation part      222.7406258 magnetization      22.6406266

 Broyden mixing:
  rms(total) = 0.74673E-02    rms(broyden)= 0.74666E-02
  rms(prec ) = 0.84613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9033
  7.5455  3.9838  2.7034  2.4462  1.1252  1.1252  1.0950  1.0950  0.9159  0.9159
  0.7423  0.6266  0.6266  0.5088  0.0500  0.1275  0.1265  0.1245  0.1148  0.1148
  0.1100  0.1100  0.1076  0.0876  0.0986  0.0986  0.0927  0.0927  0.0928  0.0946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128297.62169819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31616417
  PAW double counting   =     39897.43174067   -42360.68278663
  entropy T*S    EENTRO =        -2.26444214
  eigenvalues    EBANDS =      -360.10625402
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05071240 eV

  energy without entropy =     -207.78627027  energy(sigma->0) =     -208.91849134


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.05: real time    0.05
    EDDIAG:  cpu time    3.65: real time    3.64
  RMM-DIIS:  cpu time   21.16: real time   21.19
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   27.30: real time   27.38

 eigenvalue-minimisations  : 10019
 total energy-change (2. order) :-0.8013211E-03  (-0.1346516E-04)
 number of electron     368.0000054 magnetization      23.8221193
 augmentation part      222.7394110 magnetization      22.6391077

 Broyden mixing:
  rms(total) = 0.34588E-02    rms(broyden)= 0.34577E-02
  rms(prec ) = 0.41313E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8879
  7.5531  4.0392  2.8585  2.3556  1.1358  1.1358  1.1067  1.1067  0.9353  0.9353
  0.7498  0.6260  0.6260  0.5087  0.2121  0.0500  0.1274  0.1269  0.1243  0.1171
  0.1145  0.0876  0.1108  0.1082  0.1036  0.0987  0.0987  0.0926  0.0926  0.0934
  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128296.71046595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31489403
  PAW double counting   =     39898.00929232   -42361.26352523
  entropy T*S    EENTRO =        -2.26431438
  eigenvalues    EBANDS =      -361.01395824
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05151373 eV

  energy without entropy =     -207.78719934  energy(sigma->0) =     -208.91935653


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




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


    POTLOK:  cpu time    0.67: real time    0.67
    SETDIJ:  cpu time    0.05: real time    0.05
    EDDIAG:  cpu time    4.15: real time    4.15
  RMM-DIIS:  cpu time   21.61: real time   21.60
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   28.26: real time   28.28

 eigenvalue-minimisations  : 10291
 total energy-change (2. order) :-0.1711520E-03  (-0.2516292E-05)
 number of electron     368.0000054 magnetization      23.8189644
 augmentation part      222.7392976 magnetization      22.6359532

 Broyden mixing:
  rms(total) = 0.35340E-02    rms(broyden)= 0.35336E-02
  rms(prec ) = 0.40971E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9077
  7.5759  4.2948  3.0988  2.2935  1.2864  1.2864  1.1105  1.1105  0.9675  0.9675
  0.8275  0.7149  0.6246  0.6246  0.5084  0.0500  0.1276  0.1264  0.1246  0.1236
  0.1156  0.1123  0.1098  0.1083  0.0876  0.0994  0.0987  0.0987  0.0926  0.0926
  0.0929  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128296.37889514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31438119
  PAW double counting   =     39898.13348880   -42361.38912200
  entropy T*S    EENTRO =        -2.26433566
  eigenvalues    EBANDS =      -361.34376580
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05168488 eV

  energy without entropy =     -207.78734922  energy(sigma->0) =     -208.91951705


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




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


    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   20.95: real time   20.94
    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    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   26.73: real time   26.76

 eigenvalue-minimisations  :  9994
 total energy-change (2. order) :-0.3316790E-03  (-0.6610520E-05)
 number of electron     368.0000054 magnetization      23.8186550
 augmentation part      222.7399840 magnetization      22.6362386

 Broyden mixing:
  rms(total) = 0.19878E-02    rms(broyden)= 0.19874E-02
  rms(prec ) = 0.24035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8917
  7.5789  4.3595  3.1271  2.2683  1.3230  1.3230  1.1080  1.1080  0.9617  0.9617
  0.8423  0.7302  0.6246  0.6246  0.5084  0.2225  0.0500  0.1273  0.1270  0.1246
  0.1237  0.1157  0.1126  0.1099  0.1082  0.0876  0.0992  0.0985  0.0985  0.0926
  0.0926  0.0929  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128295.19417505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31193218
  PAW double counting   =     39898.38395088   -42361.64217493
  entropy T*S    EENTRO =        -2.26429421
  eigenvalues    EBANDS =      -362.52381915
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05201656 eV

  energy without entropy =     -207.78772234  energy(sigma->0) =     -208.91986945


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




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


    POTLOK:  cpu time    0.57: real time    0.57
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.51: real time    3.51
  RMM-DIIS:  cpu time   21.72: real time   21.70
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.03: real time    0.03
    --------------------------------------------
      LOOP:  cpu time   27.63: real time   27.67

 eigenvalue-minimisations  : 10382
 total energy-change (2. order) :-0.4774609E-04  (-0.8005932E-06)
 number of electron     368.0000054 magnetization      23.8178995
 augmentation part      222.7401008 magnetization      22.6356227

 Broyden mixing:
  rms(total) = 0.25731E-02    rms(broyden)= 0.25729E-02
  rms(prec ) = 0.30064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9188
  7.5909  4.6787  3.2624  2.1279  2.1279  1.1282  1.1282  1.0501  1.0501  0.9934
  0.9934  0.8205  0.6634  0.6233  0.6233  0.5086  0.0500  0.1275  0.1268  0.1250
  0.1246  0.0876  0.1153  0.1133  0.1120  0.1101  0.1082  0.0985  0.0985  0.0992
  0.0926  0.0926  0.0929  0.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128294.96338280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31160618
  PAW double counting   =     39898.38954496   -42361.64940480
  entropy T*S    EENTRO =        -2.26429998
  eigenvalues    EBANDS =      -362.75269158
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05206430 eV

  energy without entropy =     -207.78776432  energy(sigma->0) =     -208.91991431


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.43: real time    3.49
  RMM-DIIS:  cpu time   21.05: real time   21.03
    ORTHCH:  cpu time    0.50: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   26.80: real time   26.88

 eigenvalue-minimisations  : 10014
 total energy-change (2. order) :-0.1272289E-03  (-0.2567562E-05)
 number of electron     368.0000054 magnetization      23.8177422
 augmentation part      222.7406372 magnetization      22.6360957

 Broyden mixing:
  rms(total) = 0.18046E-02    rms(broyden)= 0.18042E-02
  rms(prec ) = 0.20603E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9044
  7.5941  4.7448  3.3066  2.1779  2.1779  1.1323  1.1323  1.0569  1.0569  0.9972
  0.9972  0.8228  0.6695  0.6238  0.6238  0.5086  0.0500  0.1653  0.1276  0.1263
  0.1259  0.1239  0.0876  0.1162  0.1135  0.1107  0.1079  0.1079  0.0988  0.0988
  0.0984  0.0926  0.0926  0.0928  0.0936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128294.16707724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31060750
  PAW double counting   =     39898.33595585   -42361.60248188
  entropy T*S    EENTRO =        -2.26428436
  eigenvalues    EBANDS =      -363.54147512
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05219153 eV

  energy without entropy =     -207.78790717  energy(sigma->0) =     -208.92004935


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




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


    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   23.01: real time   23.00
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   28.83: real time   28.86

 eigenvalue-minimisations  : 10469
 total energy-change (2. order) :-0.1707395E-04  (-0.3395141E-06)
 number of electron     368.0000054 magnetization      23.8171658
 augmentation part      222.7407198 magnetization      22.6356136

 Broyden mixing:
  rms(total) = 0.15750E-02    rms(broyden)= 0.15747E-02
  rms(prec ) = 0.17976E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9361
  7.6177  5.2019  3.4481  2.4014  2.3561  1.1302  1.1302  1.1274  1.1274  1.0295
  1.0295  0.9483  0.7861  0.6333  0.6333  0.6263  0.5084  0.0500  0.1275  0.1267
  0.1257  0.1244  0.1158  0.1148  0.1119  0.1096  0.1083  0.0876  0.0987  0.0987
  0.0990  0.0926  0.0926  0.0929  0.0935  0.0956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128294.03956526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31049514
  PAW double counting   =     39898.32728999   -42361.59463506
  entropy T*S    EENTRO =        -2.26430966
  eigenvalues    EBANDS =      -363.66804748
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05220861 eV

  energy without entropy =     -207.78789894  energy(sigma->0) =     -208.92005377


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.56: real time    3.55
  RMM-DIIS:  cpu time   21.04: real time   21.02
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   26.91: real time   26.92

 eigenvalue-minimisations  : 10096
 total energy-change (2. order) :-0.5810250E-04  (-0.6588703E-06)
 number of electron     368.0000054 magnetization      23.8170386
 augmentation part      222.7410042 magnetization      22.6358997

 Broyden mixing:
  rms(total) = 0.13921E-02    rms(broyden)= 0.13919E-02
  rms(prec ) = 0.15561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9273
  7.6288  5.3755  3.5401  2.5989  2.2397  1.1246  1.1246  1.0264  1.0264  1.1860
  1.1222  1.0089  0.7963  0.6470  0.6253  0.6253  0.5084  0.0500  0.1427  0.1276
  0.1264  0.1260  0.1241  0.1159  0.1147  0.1120  0.1099  0.1081  0.0876  0.0992
  0.0985  0.0985  0.0926  0.0926  0.0927  0.0937  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.64519175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31027913
  PAW double counting   =     39898.29253336   -42361.56095823
  entropy T*S    EENTRO =        -2.26432471
  eigenvalues    EBANDS =      -364.06116822
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05226671 eV

  energy without entropy =     -207.78794200  energy(sigma->0) =     -208.92010436


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




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


    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    3.52
  RMM-DIIS:  cpu time   21.63: real time   21.61
    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    0.04: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   27.47: real time   27.50

 eigenvalue-minimisations  : 10375
 total energy-change (2. order) :-0.9346128E-05  (-0.1233774E-06)
 number of electron     368.0000054 magnetization      23.8167862
 augmentation part      222.7409819 magnetization      22.6356596

 Broyden mixing:
  rms(total) = 0.65095E-03    rms(broyden)= 0.65079E-03
  rms(prec ) = 0.79696E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9481
  7.6608  5.7069  3.7371  2.7848  2.0268  1.6276  1.1224  1.1224  1.0689  1.0689
  1.0056  1.0056  0.8587  0.7586  0.6296  0.6296  0.6205  0.5086  0.0500  0.1276
  0.1265  0.1265  0.1243  0.1228  0.1156  0.1140  0.1117  0.1097  0.1082  0.0876
  0.0986  0.0986  0.0991  0.0926  0.0926  0.0929  0.0935  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.58555614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31031036
  PAW double counting   =     39898.29362667   -42361.56221988
  entropy T*S    EENTRO =        -2.26433282
  eigenvalues    EBANDS =      -364.12066796
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05227605 eV

  energy without entropy =     -207.78794324  energy(sigma->0) =     -208.92010964


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




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


    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    3.52
  RMM-DIIS:  cpu time   21.05: real time   21.03
    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    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   26.90: real time   26.92

 eigenvalue-minimisations  : 10061
 total energy-change (2. order) :-0.2933054E-04  (-0.3487571E-06)
 number of electron     368.0000054 magnetization      23.8167548
 augmentation part      222.7404613 magnetization      22.6353209

 Broyden mixing:
  rms(total) = 0.82535E-03    rms(broyden)= 0.82526E-03
  rms(prec ) = 0.91536E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9360
  7.6690  5.7811  3.8232  2.7771  1.9443  1.8032  1.1283  1.1283  1.0762  1.0762
  1.0164  1.0164  0.8700  0.7703  0.6309  0.6309  0.6218  0.5086  0.0500  0.1457
  0.1275  0.1275  0.1254  0.1243  0.1228  0.0876  0.1159  0.1134  0.1117  0.1096
  0.1082  0.0986  0.0986  0.0991  0.0926  0.0926  0.0936  0.0929  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.52136130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31086321
  PAW double counting   =     39898.34279553   -42361.61152536
  entropy T*S    EENTRO =        -2.26433181
  eigenvalues    EBANDS =      -364.18530939
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05230538 eV

  energy without entropy =     -207.78797357  energy(sigma->0) =     -208.92013948


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.54: real time    3.54
  RMM-DIIS:  cpu time   21.53: 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    1.25
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   27.38: real time   27.43

 eigenvalue-minimisations  : 10244
 total energy-change (2. order) :-0.5704424E-05  (-0.7364645E-07)
 number of electron     368.0000054 magnetization      23.8169167
 augmentation part      222.7403653 magnetization      22.6354073

 Broyden mixing:
  rms(total) = 0.45390E-03    rms(broyden)= 0.45381E-03
  rms(prec ) = 0.52092E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9841
  7.6993  6.2254  4.4647  2.4928  2.3974  2.3974  1.1401  1.1401  1.1356  1.1356
  1.0411  1.0411  0.8688  0.8688  0.7251  0.6309  0.6309  0.6196  0.5085  0.0500
  0.1276  0.1268  0.1268  0.1245  0.1242  0.0876  0.1158  0.1141  0.1123  0.1099
  0.1099  0.1082  0.0986  0.0986  0.0991  0.0926  0.0926  0.0929  0.0936  0.0933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.50179289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31094499
  PAW double counting   =     39898.35263274   -42361.62126076
  entropy T*S    EENTRO =        -2.26432940
  eigenvalues    EBANDS =      -364.20506949
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05231109 eV

  energy without entropy =     -207.78798169  energy(sigma->0) =     -208.92014639


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   20.49: real time   20.47
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   26.21: real time   26.25

 eigenvalue-minimisations  :  9815
 total energy-change (2. order) :-0.1465010E-04  (-0.1527968E-06)
 number of electron     368.0000054 magnetization      23.8169405
 augmentation part      222.7403675 magnetization      22.6353746

 Broyden mixing:
  rms(total) = 0.42513E-03    rms(broyden)= 0.42509E-03
  rms(prec ) = 0.47362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9729
  7.7087  6.3432  4.5834  2.5332  2.5332  2.3330  1.1373  1.1373  1.1458  1.1458
  1.0398  1.0398  0.8765  0.8765  0.7327  0.6310  0.6310  0.6200  0.5085  0.0500
  0.1312  0.1285  0.1280  0.1256  0.1251  0.1242  0.0876  0.1158  0.1148  0.1116
  0.1101  0.1084  0.1084  0.0986  0.0986  0.0991  0.0926  0.0926  0.0929  0.0936
  0.0932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.40297274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31087749
  PAW double counting   =     39898.35884896   -42361.62633459
  entropy T*S    EENTRO =        -2.26431142
  eigenvalues    EBANDS =      -364.30499717
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05232574 eV

  energy without entropy =     -207.78801432  energy(sigma->0) =     -208.92017003


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




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


    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    3.52
  RMM-DIIS:  cpu time   19.24: real time   19.23
    ORTHCH:  cpu time    0.50: real time    0.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.31: real time    1.31
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   25.15: real time   25.24

 eigenvalue-minimisations  :  9135
 total energy-change (2. order) :-0.1333508E-05  (-0.1170853E-07)
 number of electron     368.0000054 magnetization      23.8170461
 augmentation part      222.7404000 magnetization      22.6354954

 Broyden mixing:
  rms(total) = 0.20187E-03    rms(broyden)= 0.20181E-03
  rms(prec ) = 0.22970E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9987
  7.7591  6.7192  4.9314  2.6367  2.6367  2.4339  1.1294  1.1294  1.2217  1.2217
  1.0206  1.0206  0.9296  0.9296  0.8492  0.6939  0.6271  0.6271  0.6230  0.5085
  0.0500  0.1276  0.1269  0.1268  0.1246  0.1243  0.0876  0.1157  0.1144  0.1125
  0.1107  0.1097  0.1082  0.0926  0.0926  0.0929  0.0936  0.0933  0.0986  0.0986
  0.0991  0.0976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.38839296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31084385
  PAW double counting   =     39898.35826044   -42361.62556744
  entropy T*S    EENTRO =        -2.26431204
  eigenvalues    EBANDS =      -364.31972265
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05232707 eV

  energy without entropy =     -207.78801503  energy(sigma->0) =     -208.92017105


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.50: real time    3.50
  RMM-DIIS:  cpu time   17.17: real time   17.15
    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    1.25
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   23.00: real time   23.04

 eigenvalue-minimisations  :  8070
 total energy-change (2. order) :-0.4586764E-05  (-0.4710046E-07)
 number of electron     368.0000054 magnetization      23.8170690
 augmentation part      222.7405849 magnetization      22.6356620

 Broyden mixing:
  rms(total) = 0.17573E-03    rms(broyden)= 0.17570E-03
  rms(prec ) = 0.19820E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9841
  7.7724  6.7968  4.9565  2.6544  2.6544  2.4334  1.1322  1.1322  1.2232  1.2232
  1.0245  1.0245  0.9298  0.9298  0.8888  0.7008  0.6273  0.6273  0.6230  0.5085
  0.0500  0.1566  0.1275  0.1275  0.1265  0.1247  0.1241  0.0876  0.1158  0.1148
  0.1121  0.1108  0.1098  0.1082  0.0926  0.0926  0.0929  0.0936  0.0933  0.0986
  0.0986  0.0991  0.0975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.32464467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31067187
  PAW double counting   =     39898.35435260   -42361.62091776
  entropy T*S    EENTRO =        -2.26431378
  eigenvalues    EBANDS =      -364.38404365
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233166 eV

  energy without entropy =     -207.78801788  energy(sigma->0) =     -208.92017477


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.45: real time    3.45
  RMM-DIIS:  cpu time   13.99: real time   13.98
    ORTHCH:  cpu time    0.61: real time    0.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   19.88: real time   19.92

 eigenvalue-minimisations  :  6418
 total energy-change (2. order) :-0.4394387E-06  (-0.5361206E-08)
 number of electron     368.0000054 magnetization      23.8171260
 augmentation part      222.7405988 magnetization      22.6357252

 Broyden mixing:
  rms(total) = 0.14348E-03    rms(broyden)= 0.14345E-03
  rms(prec ) = 0.16321E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0004
  7.8576  7.0685  5.0311  2.8046  2.8046  2.2585  1.5762  1.1470  1.1470  1.1435
  1.1435  1.0383  1.0383  0.8873  0.8873  0.7600  0.6346  0.6346  0.6387  0.6095
  0.5085  0.0500  0.1276  0.1271  0.1267  0.1246  0.1242  0.0876  0.1158  0.1145
  0.1124  0.1109  0.1097  0.1082  0.1019  0.0986  0.0986  0.0991  0.0926  0.0926
  0.0929  0.0936  0.0932  0.0954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.31879212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31065606
  PAW double counting   =     39898.35427224   -42361.62078922
  entropy T*S    EENTRO =        -2.26431410
  eigenvalues    EBANDS =      -364.38992868
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233210 eV

  energy without entropy =     -207.78801800  energy(sigma->0) =     -208.92017505


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   14.13: real time   14.12
    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    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   19.88: real time   19.89

 eigenvalue-minimisations  :  6488
 total energy-change (2. order) :-0.8208954E-06  (-0.7877771E-08)
 number of electron     368.0000054 magnetization      23.8171137
 augmentation part      222.7405782 magnetization      22.6356870

 Broyden mixing:
  rms(total) = 0.16522E-03    rms(broyden)= 0.16520E-03
  rms(prec ) = 0.18076E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9700
  7.8364  7.1332  4.8384  2.9728  2.4954  2.0841  1.5966  1.0403  1.0403  0.9089
  0.9089  0.7365  0.7365  0.6278  0.6204  0.5258  0.1876  0.1521  0.0813  0.1298
  0.1272  0.1259  0.1247  0.1247  0.1236  0.1154  0.1145  0.1113  0.1095  0.1073
  0.1034  0.0934  0.0934  0.0943  0.0926  0.0932  0.0934  0.0990  0.0995  0.0993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.31509930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31065026
  PAW double counting   =     39898.35875079   -42361.62529300
  entropy T*S    EENTRO =        -2.26431014
  eigenvalues    EBANDS =      -364.39359525
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233292 eV

  energy without entropy =     -207.78802278  energy(sigma->0) =     -208.92017785


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




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


    POTLOK:  cpu time    0.47: real time    0.47
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.41: real time    3.49
  RMM-DIIS:  cpu time   13.53: real time   13.52
    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    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   19.25: real time   19.39

 eigenvalue-minimisations  :  6174
 total energy-change (2. order) :-0.8416828E-07  (-0.1494083E-08)
 number of electron     368.0000054 magnetization      23.8170953
 augmentation part      222.7405750 magnetization      22.6356627

 Broyden mixing:
  rms(total) = 0.79580E-04    rms(broyden)= 0.79564E-04
  rms(prec ) = 0.91072E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9840
  8.0322  7.2686  4.8393  2.9225  2.9225  2.0081  1.6999  1.0708  1.0708  0.9530
  0.8945  0.8945  0.7176  0.6978  0.6319  0.5936  0.5001  0.1626  0.0795  0.1299
  0.1272  0.1259  0.1248  0.1248  0.1236  0.1195  0.1154  0.1146  0.1111  0.1093
  0.1052  0.1014  0.0992  0.0989  0.0960  0.0936  0.0936  0.0926  0.0926  0.0934
  0.0931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.31661467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31065641
  PAW double counting   =     39898.36175481   -42361.62827211
  entropy T*S    EENTRO =        -2.26430902
  eigenvalues    EBANDS =      -364.39211216
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233300 eV

  energy without entropy =     -207.78802398  energy(sigma->0) =     -208.92017849


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.55: real time    3.55
  RMM-DIIS:  cpu time   13.41: real time   13.40
    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    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   19.30: real time   19.33

 eigenvalue-minimisations  :  6056
 total energy-change (2. order) :-0.1205190E-06  (-0.1278705E-08)
 number of electron     368.0000054 magnetization      23.8170976
 augmentation part      222.7405443 magnetization      22.6356445

 Broyden mixing:
  rms(total) = 0.53473E-04    rms(broyden)= 0.53464E-04
  rms(prec ) = 0.58238E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9691
  8.0720  7.2832  4.8453  2.9571  2.9571  1.9848  1.7129  1.0884  1.0884  0.9486
  0.9052  0.9052  0.7093  0.7093  0.6319  0.5964  0.5016  0.1783  0.1605  0.0778
  0.1284  0.1273  0.1263  0.1245  0.1245  0.1245  0.1182  0.1157  0.1146  0.1112
  0.1095  0.1051  0.1028  0.0993  0.0989  0.0979  0.0932  0.0932  0.0942  0.0926
  0.0931  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.31446080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31067067
  PAW double counting   =     39898.36911951   -42361.63576429
  entropy T*S    EENTRO =        -2.26431286
  eigenvalues    EBANDS =      -364.39414908
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233312 eV

  energy without entropy =     -207.78802026  energy(sigma->0) =     -208.92017669


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.43: real time    3.43
  RMM-DIIS:  cpu time   13.23: real time   13.22
    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    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   19.01: real time   19.03

 eigenvalue-minimisations  :  6004
 total energy-change (2. order) :-0.3995956E-07  (-0.3221031E-09)
 number of electron     368.0000054 magnetization      23.8171438
 augmentation part      222.7405414 magnetization      22.6356880

 Broyden mixing:
  rms(total) = 0.36976E-04    rms(broyden)= 0.36970E-04
  rms(prec ) = 0.40454E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0070
  8.2788  7.3370  5.1673  3.1353  3.1353  2.0215  2.0215  1.3928  1.1041  0.9397
  0.9397  0.9729  0.9514  0.7132  0.7132  0.6281  0.5967  0.5083  0.1618  0.0776
  0.1285  0.1271  0.1266  0.1263  0.1242  0.1227  0.1227  0.1159  0.1146  0.1125
  0.1095  0.1111  0.1043  0.1043  0.0993  0.0989  0.0982  0.0932  0.0932  0.0943
  0.0925  0.0931  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.31417077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31067400
  PAW double counting   =     39898.37060560   -42361.63727478
  entropy T*S    EENTRO =        -2.26431356
  eigenvalues    EBANDS =      -364.39441739
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233316 eV

  energy without entropy =     -207.78801960  energy(sigma->0) =     -208.92017638


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.47: real time    3.47
  RMM-DIIS:  cpu time   13.17: real time   13.16
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.26: real time    1.26
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   18.98: real time   19.00

 eigenvalue-minimisations  :  5947
 total energy-change (2. order) :-0.2056331E-06  (-0.1179006E-08)
 number of electron     368.0000054 magnetization      23.8171559
 augmentation part      222.7405369 magnetization      22.6357036

 Broyden mixing:
  rms(total) = 0.18477E-04    rms(broyden)= 0.18469E-04
  rms(prec ) = 0.20150E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9954
  8.3098  7.3459  5.2102  3.1633  3.1633  2.0518  2.0518  1.4043  1.0856  0.9361
  0.9361  0.9654  0.9654  0.7141  0.7141  0.6282  0.5957  0.5082  0.3059  0.1629
  0.0772  0.1284  0.1271  0.1267  0.1263  0.1242  0.1237  0.1197  0.1158  0.1146
  0.1095  0.1121  0.1111  0.1040  0.1040  0.0993  0.0989  0.0982  0.0932  0.0932
  0.0943  0.0925  0.0931  0.0934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.31306392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31067767
  PAW double counting   =     39898.37515242   -42361.64187981
  entropy T*S    EENTRO =        -2.26431270
  eigenvalues    EBANDS =      -364.39547075
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233337 eV

  energy without entropy =     -207.78802067  energy(sigma->0) =     -208.92017702


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.41: real time    3.41
  RMM-DIIS:  cpu time   13.13: real time   13.12
    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    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   18.87: real time   18.91

 eigenvalue-minimisations  :  5776
 total energy-change (2. order) :-0.2313027E-07  (-0.1082501E-09)
 number of electron     368.0000054 magnetization      23.8171648
 augmentation part      222.7405374 magnetization      22.6357117

 Broyden mixing:
  rms(total) = 0.30643E-04    rms(broyden)= 0.30639E-04
  rms(prec ) = 0.33428E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9173
  8.1987  5.5509  5.0888  3.1797  2.8090  1.5498  1.3595  0.9591  0.9591  0.8438
  0.8438  0.6286  0.6286  0.6295  0.4819  0.2439  0.2439  0.0773  0.1321  0.1274
  0.1274  0.1273  0.1251  0.1245  0.0947  0.0927  0.0936  0.0930  0.0932  0.1003
  0.0982  0.0988  0.1174  0.1040  0.1066  0.1078  0.1148  0.1119  0.1112  0.1135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.31229409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31067472
  PAW double counting   =     39898.37570272   -42361.64244600
  entropy T*S    EENTRO =        -2.26431289
  eigenvalues    EBANDS =      -364.39622157
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233339 eV

  energy without entropy =     -207.78802050  energy(sigma->0) =     -208.92017695


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




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


    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    3.39
  RMM-DIIS:  cpu time   12.70: real time   12.69
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.05: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   18.42: real time   18.43

 eigenvalue-minimisations  :  5523
 total energy-change (2. order) :-0.2535671E-07  (-0.1273427E-09)
 number of electron     368.0000054 magnetization      23.8172050
 augmentation part      222.7405440 magnetization      22.6357560

 Broyden mixing:
  rms(total) = 0.23642E-04    rms(broyden)= 0.23639E-04
  rms(prec ) = 0.26507E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9308
  8.2585  5.7376  5.0611  3.3719  2.8178  1.7199  1.4658  1.2715  0.9760  0.9760
  0.8630  0.7046  0.5420  0.6445  0.6176  0.2467  0.2467  0.1523  0.0765  0.1326
  0.1271  0.1271  0.1253  0.1253  0.1245  0.0945  0.0928  0.0936  0.0930  0.0932
  0.0979  0.0989  0.1002  0.1022  0.1185  0.1074  0.1074  0.1148  0.1130  0.1120
  0.1110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.31010957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31066166
  PAW double counting   =     39898.37610596   -42361.64283966
  entropy T*S    EENTRO =        -2.26431312
  eigenvalues    EBANDS =      -364.39840242
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233342 eV

  energy without entropy =     -207.78802030  energy(sigma->0) =     -208.92017686


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




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


    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   12.57: real time   12.56
    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    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   18.37: real time   18.40

 eigenvalue-minimisations  :  5341
 total energy-change (2. order) :-0.3803871E-07  (-0.1399836E-09)
 number of electron     368.0000054 magnetization      23.8172198
 augmentation part      222.7405403 magnetization      22.6357666

 Broyden mixing:
  rms(total) = 0.22115E-04    rms(broyden)= 0.22112E-04
  rms(prec ) = 0.24832E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9358
  8.3226  5.8355  5.1105  3.5511  2.9235  2.0087  1.5169  1.3342  0.9729  0.9729
  0.8653  0.7198  0.5433  0.6389  0.6157  0.2970  0.2970  0.1779  0.0776  0.1332
  0.1278  0.1278  0.1274  0.1246  0.1246  0.1182  0.1143  0.1143  0.1135  0.1117
  0.1103  0.1065  0.0952  0.0927  0.0930  0.0932  0.0936  0.1032  0.1021  0.0978
  0.0995  0.0988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.30884349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31066151
  PAW double counting   =     39898.37768964   -42361.64447724
  entropy T*S    EENTRO =        -2.26431331
  eigenvalues    EBANDS =      -364.39961428
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233346 eV

  energy without entropy =     -207.78802014  energy(sigma->0) =     -208.92017680


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




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


    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   12.19: real time   12.18
    ORTHCH:  cpu time    0.50: real time    0.50
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   18.02: real time   18.05

 eigenvalue-minimisations  :  4825
 total energy-change (2. order) :-0.1673470E-07  (-0.7234672E-10)
 number of electron     368.0000054 magnetization      23.8172052
 augmentation part      222.7405394 magnetization      22.6357512

 Broyden mixing:
  rms(total) = 0.20060E-04    rms(broyden)= 0.20057E-04
  rms(prec ) = 0.22447E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9610
  8.3551  5.7543  5.7543  3.4072  3.4072  1.9754  1.7438  1.4744  1.1557  0.8905
  0.8905  0.8091  0.7248  0.5382  0.6555  0.6158  0.2568  0.1984  0.0783  0.1357
  0.1294  0.1273  0.1273  0.1245  0.1245  0.1182  0.1156  0.1147  0.1107  0.1107
  0.1065  0.1065  0.1114  0.1102  0.0927  0.0930  0.0932  0.0936  0.0952  0.1002
  0.0970  0.0988  0.0985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.30817581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31066019
  PAW double counting   =     39898.37848108   -42361.64529696
  entropy T*S    EENTRO =        -2.26431336
  eigenvalues    EBANDS =      -364.40025233
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233347 eV

  energy without entropy =     -207.78802011  energy(sigma->0) =     -208.92017679


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.04: real time    0.04
    EDDIAG:  cpu time    3.47: real time    3.46
  RMM-DIIS:  cpu time   11.46: real time   11.45
    ORTHCH:  cpu time    0.49: real time    0.49
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    1.25: real time    1.25
    MIXING:  cpu time    0.06: real time    0.06
    --------------------------------------------
      LOOP:  cpu time   17.26: real time   17.29

 eigenvalue-minimisations  :  3589
 total energy-change (2. order) :-0.1277658E-07  (-0.5997326E-10)
 number of electron     368.0000054 magnetization      23.8172078
 augmentation part      222.7405412 magnetization      22.6357588

 Broyden mixing:
  rms(total) = 0.10367E-04    rms(broyden)= 0.10365E-04
  rms(prec ) = 0.11697E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9544
  8.3624  5.7972  5.7972  3.4551  3.4551  1.9278  1.9278  1.4971  1.1715  0.8871
  0.8871  0.8353  0.7242  0.5326  0.6533  0.6158  0.3617  0.2560  0.1399  0.0766
  0.1295  0.1295  0.1274  0.1274  0.1234  0.1234  0.1245  0.1165  0.1165  0.1147
  0.1116  0.1104  0.1095  0.1063  0.0927  0.0930  0.0932  0.0935  0.0952  0.1014
  0.0968  0.0995  0.0987  0.0987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.30763305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31065311
  PAW double counting   =     39898.37872366   -42361.64554621
  entropy T*S    EENTRO =        -2.26431281
  eigenvalues    EBANDS =      -364.40078189
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233349 eV

  energy without entropy =     -207.78802067  energy(sigma->0) =     -208.92017708


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    3.44: real time    3.44
  RMM-DIIS:  cpu time   10.82: real time   10.81
    ORTHCH:  cpu time    0.63: real time    0.63
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   15.42: real time   15.44

 eigenvalue-minimisations  :  2313
 total energy-change (2. order) :-0.2990419E-08  (-0.1298925E-10)
 number of electron     368.0000054 magnetization      23.8172078
 augmentation part      222.7405412 magnetization      22.6357588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       728.86285505
  Ewald energy   TEWEN  =     90069.65260951
  -Hartree energ DENC   =   -128293.30732197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1122.31065115
  PAW double counting   =     39898.37881693   -42361.64563761
  entropy T*S    EENTRO =        -2.26431283
  eigenvalues    EBANDS =      -364.40109289
  atomic energy  EATOM  =     38992.36109916
  ---------------------------------------------------
  free energy    TOTEN  =      -210.05233349 eV

  energy without entropy =     -207.78802066  energy(sigma->0) =     -208.92017707


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




 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 -89.9479       2 -89.9479       3 -89.9479       4 -89.9479       5 -89.9478
       6 -89.9479       7 -89.9479       8 -89.9479       9 -89.9479      10 -90.1922
      11 -90.1922      12 -90.1922      13 -90.1922      14 -90.1922      15 -90.1922
      16 -90.1922      17 -90.1922      18 -90.1922      19 -90.1922      20 -90.1922
      21 -90.1922      22 -90.1922      23 -90.1922      24 -90.1922      25 -90.1922
      26 -90.1922      27 -90.1922      28 -89.9479      29 -89.9479      30 -89.9479
      31 -89.9479      32 -89.9479      33 -89.9479      34 -89.9479      35 -89.9479
      36 -89.9479      37 -51.9319      38 -35.4052      39 -35.4054      40 -35.4052
      41 -35.4038
 
 
 
 E-fermi :   1.1606     XC(G=0):  -7.0885     alpha+bet : -7.0676


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8382      1.00000
      2      -7.1845      1.00000
      3      -5.8721      1.00000
      4      -4.2324      1.00000
      5      -4.1410      1.00000
      6      -4.1410      1.00000
      7      -4.1410      1.00000
      8      -4.1410      1.00000
      9      -4.1410      1.00000
     10      -4.1410      1.00000
     11      -3.5329      1.00000
     12      -3.4432      1.00000
     13      -3.4432      1.00000
     14      -3.4432      1.00000
     15      -3.4432      1.00000
     16      -3.4432      1.00000
     17      -3.4432      1.00000
     18      -3.2158      1.00000
     19      -3.2151      1.00000
     20      -3.2151      1.00000
     21      -2.7893      1.00000
     22      -2.7893      1.00000
     23      -2.7893      1.00000
     24      -2.7893      1.00000
     25      -2.7893      1.00000
     26      -2.7893      1.00000
     27      -2.5151      1.00000
     28      -2.5151      1.00000
     29      -2.5151      1.00000
     30      -2.5151      1.00000
     31      -2.5151      1.00000
     32      -2.5151      1.00000
     33      -2.2932      1.00000
     34      -2.2932      1.00000
     35      -2.2932      1.00000
     36      -2.2932      1.00000
     37      -2.2680      1.00000
     38      -2.2680      1.00000
     39      -2.2680      1.00000
     40      -2.2680      1.00000
     41      -2.2680      1.00000
     42      -2.2680      1.00000
     43      -2.2218      1.00000
     44      -2.2218      1.00000
     45      -2.1280      1.00000
     46      -2.1280      1.00000
     47      -2.1280      1.00000
     48      -2.1280      1.00000
     49      -1.9979      1.00000
     50      -1.9979      1.00000
     51      -1.9350      1.00000
     52      -1.9350      1.00000
     53      -1.9350      1.00000
     54      -1.9350      1.00000
     55      -1.9350      1.00000
     56      -1.9350      1.00000
     57      -1.8577      1.00000
     58      -1.8577      1.00000
     59      -1.4752      1.00000
     60      -1.4752      1.00000
     61      -1.4752      1.00000
     62      -1.4752      1.00000
     63      -1.4752      1.00000
     64      -1.4752      1.00000
     65      -1.3899      1.00000
     66      -1.3899      1.00000
     67      -1.3899      1.00000
     68      -1.3899      1.00000
     69      -1.3066      1.00000
     70      -1.3066      1.00000
     71      -1.3066      1.00000
     72      -1.3066      1.00000
     73      -1.3066      1.00000
     74      -1.3065      1.00000
     75      -1.2930      1.00000
     76      -1.2138      1.00000
     77      -1.1286      1.00000
     78      -1.1286      1.00000
     79      -1.1155      1.00000
     80      -1.1155      1.00000
     81      -1.0302      1.00000
     82      -1.0301      1.00000
     83      -1.0301      1.00000
     84      -1.0301      1.00000
     85      -1.0301      1.00000
     86      -1.0301      1.00000
     87      -0.9722      1.00000
     88      -0.9722      1.00000
     89      -0.9722      1.00000
     90      -0.9722      1.00000
     91      -0.9159      1.00000
     92      -0.9157      1.00000
     93      -0.9157      1.00000
     94      -0.9157      1.00000
     95      -0.9157      1.00000
     96      -0.9157      1.00000
     97      -0.9157      1.00000
     98      -0.8870      1.00000
     99      -0.8870      1.00000
    100      -0.8583      1.00000
    101      -0.8583      1.00000
    102      -0.8583      1.00000
    103      -0.8583      1.00000
    104      -0.8448      1.00000
    105      -0.8448      1.00000
    106      -0.7620      1.00000
    107      -0.7620      1.00000
    108      -0.7620      1.00000
    109      -0.7620      1.00000
    110      -0.7620      1.00000
    111      -0.7619      1.00000
    112      -0.4966      1.00000
    113      -0.4966      1.00000
    114      -0.4966      1.00000
    115      -0.4965      1.00000
    116      -0.4965      1.00000
    117      -0.4965      1.00000
    118      -0.4240      1.00000
    119      -0.4240      1.00000
    120      -0.4240      1.00000
    121      -0.4239      1.00000
    122      -0.4239      1.00000
    123      -0.4239      1.00000
    124      -0.2921      1.00000
    125      -0.2921      1.00000
    126      -0.2592      1.00000
    127      -0.2592      1.00000
    128      -0.2592      1.00000
    129      -0.2591      1.00000
    130      -0.2591      1.00000
    131      -0.2591      1.00000
    132      -0.1125      1.00000
    133      -0.1125      1.00000
    134      -0.0818      1.00000
    135      -0.0818      1.00000
    136      -0.0818      1.00000
    137      -0.0818      1.00000
    138      -0.0065      0.99999
    139      -0.0065      0.99999
    140      -0.0065      0.99999
    141      -0.0064      0.99999
    142      -0.0064      0.99999
    143      -0.0064      0.99999
    144       0.0230      0.99999
    145       0.0230      0.99999
    146       0.0940      0.99998
    147       0.0940      0.99998
    148       0.0940      0.99998
    149       0.0940      0.99998
    150       0.0940      0.99998
    151       0.0940      0.99998
    152       0.1829      0.99994
    153       0.1829      0.99994
    154       0.1829      0.99994
    155       0.1829      0.99994
    156       0.1829      0.99994
    157       0.1829      0.99994
    158       0.2538      0.99988
    159       0.2538      0.99988
    160       0.2917      0.99983
    161       0.2917      0.99983
    162       0.2917      0.99983
    163       0.2917      0.99983
    164       0.2917      0.99983
    165       0.2917      0.99983
    166       0.3187      0.99978
    167       0.3188      0.99978
    168       0.3188      0.99978
    169       0.3188      0.99978
    170       0.3188      0.99978
    171       0.3188      0.99978
    172       0.3331      0.99975
    173       0.3331      0.99975
    174       0.3331      0.99975
    175       0.3331      0.99975
    176       0.3331      0.99975
    177       0.3331      0.99975
    178       0.3797      0.99959
    179       0.3797      0.99959
    180       0.3924      0.99954
    181       0.3925      0.99954
    182       0.3998      0.99950
    183       0.3998      0.99950
    184       0.3998      0.99950
    185       0.3998      0.99950
    186       0.4095      0.99945
    187       0.4095      0.99945
    188       0.4095      0.99945
    189       0.4095      0.99945
    190       0.4095      0.99945
    191       0.4095      0.99945
    192       0.5350      0.99809
    193       0.5350      0.99809
    194       0.5699      0.99729
    195       0.5699      0.99729
    196       0.5699      0.99729
    197       0.5699      0.99729
    198       0.5699      0.99729
    199       0.5699      0.99729
    200       0.5768      0.99710
    201       1.5163      0.02774
    202       1.7785      0.00207
    203       1.7787      0.00206
    204       1.7787      0.00206
    205       1.7788      0.00206
    206       1.7788      0.00206
    207       1.7789      0.00206
    208       4.1749      0.00000
    209       4.1753      0.00000
    210       4.1753      0.00000
    211       4.1761      0.00000
    212       4.1761      0.00000
    213       4.1763      0.00000
    214       5.1879      0.00000
    215       5.8638      0.00000
    216       5.8638      0.00000
    217       5.9251      0.00000
    218       6.1039      0.00000
    219       6.1039      0.00000
    220       6.1039      0.00000
    221       6.1039      0.00000
    222       6.5723      0.00000
    223       6.5876      0.00000
    224       6.5877      0.00000
    225       6.5903      0.00000
    226       6.5903      0.00000
    227       6.5955      0.00000
    228       6.8893      0.00000
    229       6.8893      0.00000
    230       6.8893      0.00000
    231       6.8893      0.00000
    232       7.2726      0.00000
    233       7.8569      0.00000
    234       7.8570      0.00000
    235       8.1051      0.00000
    236       8.1053      0.00000
    237       8.2518      0.00000
    238       8.5796      0.00000
    239       8.5944      0.00000
    240       8.5982      0.00000
    241       8.6993      0.00000
    242       8.7148      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8379      1.00000
      2      -6.9528      1.00000
      3      -5.6515      1.00000
      4      -5.2597      1.00000
      5      -4.5418      1.00000
      6      -4.5418      1.00000
      7      -4.1568      1.00000
      8      -4.0298      1.00000
      9      -3.6267      1.00000
     10      -3.6267      1.00000
     11      -3.5745      1.00000
     12      -3.5745      1.00000
     13      -3.4265      1.00000
     14      -3.3684      1.00000
     15      -3.2159      1.00000
     16      -3.2154      1.00000
     17      -3.2147      1.00000
     18      -3.1813      1.00000
     19      -3.1585      1.00000
     20      -3.1585      1.00000
     21      -2.9226      1.00000
     22      -2.7842      1.00000
     23      -2.7192      1.00000
     24      -2.7192      1.00000
     25      -2.7176      1.00000
     26      -2.7176      1.00000
     27      -2.6734      1.00000
     28      -2.5498      1.00000
     29      -2.5498      1.00000
     30      -2.5388      1.00000
     31      -2.5388      1.00000
     32      -2.5255      1.00000
     33      -2.5255      1.00000
     34      -2.5133      1.00000
     35      -2.4653      1.00000
     36      -2.3738      1.00000
     37      -2.3738      1.00000
     38      -2.3053      1.00000
     39      -2.3053      1.00000
     40      -2.2742      1.00000
     41      -2.2742      1.00000
     42      -2.2089      1.00000
     43      -2.2089      1.00000
     44      -2.1182      1.00000
     45      -2.0915      1.00000
     46      -2.0915      1.00000
     47      -2.0491      1.00000
     48      -2.0309      1.00000
     49      -2.0309      1.00000
     50      -2.0116      1.00000
     51      -2.0116      1.00000
     52      -1.8928      1.00000
     53      -1.8928      1.00000
     54      -1.8357      1.00000
     55      -1.8357      1.00000
     56      -1.8175      1.00000
     57      -1.8175      1.00000
     58      -1.6828      1.00000
     59      -1.6828      1.00000
     60      -1.6828      1.00000
     61      -1.6508      1.00000
     62      -1.5193      1.00000
     63      -1.5193      1.00000
     64      -1.4570      1.00000
     65      -1.4570      1.00000
     66      -1.4495      1.00000
     67      -1.3985      1.00000
     68      -1.3841      1.00000
     69      -1.3841      1.00000
     70      -1.3768      1.00000
     71      -1.3768      1.00000
     72      -1.3573      1.00000
     73      -1.2618      1.00000
     74      -1.2618      1.00000
     75      -1.2501      1.00000
     76      -1.2100      1.00000
     77      -1.1885      1.00000
     78      -1.1187      1.00000
     79      -1.0932      1.00000
     80      -1.0932      1.00000
     81      -1.0785      1.00000
     82      -1.0785      1.00000
     83      -1.0504      1.00000
     84      -1.0477      1.00000
     85      -1.0343      1.00000
     86      -1.0163      1.00000
     87      -1.0163      1.00000
     88      -0.9943      1.00000
     89      -0.9913      1.00000
     90      -0.9830      1.00000
     91      -0.9830      1.00000
     92      -0.9698      1.00000
     93      -0.9534      1.00000
     94      -0.9533      1.00000
     95      -0.9533      1.00000
     96      -0.9517      1.00000
     97      -0.9103      1.00000
     98      -0.9103      1.00000
     99      -0.8636      1.00000
    100      -0.8636      1.00000
    101      -0.8492      1.00000
    102      -0.8292      1.00000
    103      -0.8292      1.00000
    104      -0.8254      1.00000
    105      -0.8039      1.00000
    106      -0.7929      1.00000
    107      -0.7929      1.00000
    108      -0.7805      1.00000
    109      -0.7594      1.00000
    110      -0.7553      1.00000
    111      -0.7553      1.00000
    112      -0.7504      1.00000
    113      -0.7504      1.00000
    114      -0.7053      1.00000
    115      -0.6765      1.00000
    116      -0.6765      1.00000
    117      -0.5621      1.00000
    118      -0.4635      1.00000
    119      -0.4495      1.00000
    120      -0.4494      1.00000
    121      -0.4480      1.00000
    122      -0.4029      1.00000
    123      -0.4029      1.00000
    124      -0.3807      1.00000
    125      -0.3807      1.00000
    126      -0.3783      1.00000
    127      -0.3783      1.00000
    128      -0.3722      1.00000
    129      -0.3156      1.00000
    130      -0.2875      1.00000
    131      -0.2875      1.00000
    132      -0.1888      1.00000
    133      -0.1888      1.00000
    134      -0.1761      1.00000
    135      -0.1754      1.00000
    136      -0.1669      1.00000
    137      -0.0920      1.00000
    138      -0.0920      1.00000
    139      -0.0849      1.00000
    140      -0.0559      0.99999
    141      -0.0559      0.99999
    142      -0.0241      0.99999
    143       0.0201      0.99999
    144       0.0201      0.99999
    145       0.0245      0.99999
    146       0.0375      0.99999
    147       0.0393      0.99999
    148       0.0533      0.99998
    149       0.0533      0.99998
    150       0.0847      0.99998
    151       0.1051      0.99997
    152       0.1051      0.99997
    153       0.1160      0.99997
    154       0.1554      0.99996
    155       0.1554      0.99996
    156       0.1555      0.99996
    157       0.1555      0.99996
    158       0.1714      0.99995
    159       0.1930      0.99994
    160       0.1930      0.99994
    161       0.2404      0.99990
    162       0.2554      0.99988
    163       0.2554      0.99988
    164       0.3261      0.99976
    165       0.3509      0.99970
    166       0.3509      0.99970
    167       0.3574      0.99968
    168       0.3574      0.99968
    169       0.3633      0.99966
    170       0.3778      0.99960
    171       0.3907      0.99955
    172       0.3907      0.99955
    173       0.4267      0.99935
    174       0.4267      0.99935
    175       0.4275      0.99935
    176       0.4275      0.99935
    177       0.4326      0.99931
    178       0.4522      0.99916
    179       0.4522      0.99916
    180       0.4588      0.99911
    181       0.4588      0.99911
    182       0.4658      0.99904
    183       0.4926      0.99875
    184       0.4926      0.99875
    185       0.5320      0.99814
    186       0.5320      0.99814
    187       0.5389      0.99801
    188       0.5416      0.99795
    189       0.5544      0.99768
    190       0.5544      0.99768
    191       0.5571      0.99761
    192       0.6293      0.99510
    193       0.6559      0.99361
    194       0.8276      0.96544
    195       0.9415      0.89949
    196       0.9415      0.89949
    197       1.0409      0.76802
    198       1.1884      0.43111
    199       1.2505      0.28931
    200       1.2505      0.28930
    201       1.5323      0.02373
    202       1.5377      0.02252
    203       1.5378      0.02251
    204       2.2065      0.00003
    205       2.6142      0.00000
    206       2.6142      0.00000
    207       2.8976      0.00000
    208       3.0098      0.00000
    209       3.7422      0.00000
    210       3.7422      0.00000
    211       3.8606      0.00000
    212       3.8606      0.00000
    213       4.6482      0.00000
    214       4.6482      0.00000
    215       4.9111      0.00000
    216       4.9747      0.00000
    217       4.9750      0.00000
    218       4.9753      0.00000
    219       5.4280      0.00000
    220       5.8241      0.00000
    221       5.8241      0.00000
    222       5.9230      0.00000
    223       5.9262      0.00000
    224       6.1065      0.00000
    225       6.5416      0.00000
    226       6.5416      0.00000
    227       7.2057      0.00000
    228       7.4251      0.00000
    229       7.4728      0.00000
    230       7.5494      0.00000
    231       7.6034      0.00000
    232       7.6144      0.00000
    233       7.8725      0.00000
    234       7.8726      0.00000
    235       7.9788      0.00000
    236       7.9988      0.00000
    237       8.0232      0.00000
    238       8.1982      0.00000
    239       8.3512      0.00000
    240       8.3992      0.00000
    241       8.4857      0.00000
    242       8.5987      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.2809      1.00000
      3      -6.2809      1.00000
      4      -5.0268      1.00000
      5      -5.0268      1.00000
      6      -4.6851      1.00000
      7      -4.6851      1.00000
      8      -3.6882      1.00000
      9      -3.6882      1.00000
     10      -3.4875      1.00000
     11      -3.4875      1.00000
     12      -3.2661      1.00000
     13      -3.2157      1.00000
     14      -3.2145      1.00000
     15      -3.2139      1.00000
     16      -3.1512      1.00000
     17      -2.9945      1.00000
     18      -2.9945      1.00000
     19      -2.9945      1.00000
     20      -2.9945      1.00000
     21      -2.9404      1.00000
     22      -2.9404      1.00000
     23      -2.8387      1.00000
     24      -2.8387      1.00000
     25      -2.8386      1.00000
     26      -2.8386      1.00000
     27      -2.7577      1.00000
     28      -2.6622      1.00000
     29      -2.6340      1.00000
     30      -2.6340      1.00000
     31      -2.6072      1.00000
     32      -2.5018      1.00000
     33      -2.5018      1.00000
     34      -2.5018      1.00000
     35      -2.5018      1.00000
     36      -2.4450      1.00000
     37      -2.4450      1.00000
     38      -2.4450      1.00000
     39      -2.4450      1.00000
     40      -2.2159      1.00000
     41      -2.2159      1.00000
     42      -2.1830      1.00000
     43      -2.1414      1.00000
     44      -2.1414      1.00000
     45      -2.1414      1.00000
     46      -2.1414      1.00000
     47      -2.0047      1.00000
     48      -2.0047      1.00000
     49      -1.9703      1.00000
     50      -1.9703      1.00000
     51      -1.9703      1.00000
     52      -1.9703      1.00000
     53      -1.8254      1.00000
     54      -1.8254      1.00000
     55      -1.7155      1.00000
     56      -1.7154      1.00000
     57      -1.7028      1.00000
     58      -1.7028      1.00000
     59      -1.6637      1.00000
     60      -1.6637      1.00000
     61      -1.6637      1.00000
     62      -1.6637      1.00000
     63      -1.5471      1.00000
     64      -1.5471      1.00000
     65      -1.4505      1.00000
     66      -1.4262      1.00000
     67      -1.4262      1.00000
     68      -1.4249      1.00000
     69      -1.4249      1.00000
     70      -1.3622      1.00000
     71      -1.3622      1.00000
     72      -1.3622      1.00000
     73      -1.3622      1.00000
     74      -1.3140      1.00000
     75      -1.3140      1.00000
     76      -1.2987      1.00000
     77      -1.2987      1.00000
     78      -1.2418      1.00000
     79      -1.2390      1.00000
     80      -1.2390      1.00000
     81      -1.2390      1.00000
     82      -1.2390      1.00000
     83      -1.1275      1.00000
     84      -1.1275      1.00000
     85      -1.0988      1.00000
     86      -1.0988      1.00000
     87      -1.0655      1.00000
     88      -1.0655      1.00000
     89      -1.0446      1.00000
     90      -1.0446      1.00000
     91      -1.0210      1.00000
     92      -0.9670      1.00000
     93      -0.9670      1.00000
     94      -0.9670      1.00000
     95      -0.9670      1.00000
     96      -0.9069      1.00000
     97      -0.9069      1.00000
     98      -0.8328      1.00000
     99      -0.8269      1.00000
    100      -0.8269      1.00000
    101      -0.8269      1.00000
    102      -0.8269      1.00000
    103      -0.8239      1.00000
    104      -0.8239      1.00000
    105      -0.7722      1.00000
    106      -0.7722      1.00000
    107      -0.7504      1.00000
    108      -0.7504      1.00000
    109      -0.6547      1.00000
    110      -0.6547      1.00000
    111      -0.6184      1.00000
    112      -0.6184      1.00000
    113      -0.6183      1.00000
    114      -0.6183      1.00000
    115      -0.5953      1.00000
    116      -0.5953      1.00000
    117      -0.5218      1.00000
    118      -0.5217      1.00000
    119      -0.5154      1.00000
    120      -0.5154      1.00000
    121      -0.5154      1.00000
    122      -0.5154      1.00000
    123      -0.4619      1.00000
    124      -0.4553      1.00000
    125      -0.4478      1.00000
    126      -0.4477      1.00000
    127      -0.4443      1.00000
    128      -0.4443      1.00000
    129      -0.3871      1.00000
    130      -0.3871      1.00000
    131      -0.3621      1.00000
    132      -0.3619      1.00000
    133      -0.3332      1.00000
    134      -0.3332      1.00000
    135      -0.3332      1.00000
    136      -0.3332      1.00000
    137      -0.2107      1.00000
    138      -0.2107      1.00000
    139      -0.1273      1.00000
    140      -0.1273      1.00000
    141      -0.0907      1.00000
    142      -0.0906      1.00000
    143       0.0255      0.99999
    144       0.0255      0.99999
    145       0.0255      0.99999
    146       0.0255      0.99999
    147       0.0465      0.99999
    148       0.0465      0.99999
    149       0.0912      0.99998
    150       0.0912      0.99998
    151       0.0912      0.99998
    152       0.0912      0.99998
    153       0.1305      0.99997
    154       0.1305      0.99997
    155       0.1773      0.99995
    156       0.1773      0.99995
    157       0.1906      0.99994
    158       0.1930      0.99994
    159       0.1930      0.99994
    160       0.1930      0.99994
    161       0.1931      0.99994
    162       0.1978      0.99993
    163       0.2852      0.99984
    164       0.2852      0.99984
    165       0.3717      0.99963
    166       0.3717      0.99963
    167       0.3993      0.99951
    168       0.3993      0.99951
    169       0.4021      0.99949
    170       0.4021      0.99949
    171       0.4021      0.99949
    172       0.4021      0.99949
    173       0.4235      0.99937
    174       0.4458      0.99921
    175       0.4458      0.99921
    176       0.4513      0.99917
    177       0.4513      0.99917
    178       0.5143      0.99844
    179       0.5337      0.99811
    180       0.5337      0.99811
    181       0.5337      0.99811
    182       0.5337      0.99811
    183       0.5405      0.99798
    184       0.5477      0.99783
    185       0.5477      0.99783
    186       0.5583      0.99758
    187       0.5584      0.99758
    188       0.5951      0.99651
    189       0.6195      0.99555
    190       0.6195      0.99555
    191       0.6195      0.99555
    192       0.6195      0.99555
    193       0.7415      0.98510
    194       0.7475      0.98420
    195       1.5073      0.03027
    196       1.5074      0.03025
    197       1.8138      0.00145
    198       2.0227      0.00018
    199       2.0231      0.00018
    200       2.1517      0.00005
    201       2.1517      0.00005
    202       2.1517      0.00005
    203       2.1517      0.00005
    204       2.7432      0.00000
    205       2.7432      0.00000
    206       2.7432      0.00000
    207       2.7432      0.00000
    208       2.9688      0.00000
    209       3.4336      0.00000
    210       3.4378      0.00000
    211       3.6079      0.00000
    212       3.6096      0.00000
    213       3.6097      0.00000
    214       3.7270      0.00000
    215       4.1044      0.00000
    216       4.1044      0.00000
    217       4.1044      0.00000
    218       4.1044      0.00000
    219       5.6954      0.00000
    220       5.7013      0.00000
    221       6.0058      0.00000
    222       6.0090      0.00000
    223       6.0090      0.00000
    224       6.0091      0.00000
    225       6.0123      0.00000
    226       6.2709      0.00000
    227       6.6391      0.00000
    228       6.6595      0.00000
    229       7.0187      0.00000
    230       7.6388      0.00000
    231       7.6580      0.00000
    232       7.7874      0.00000
    233       7.7881      0.00000
    234       7.7882      0.00000
    235       7.7882      0.00000
    236       7.9009      0.00000
    237       8.0132      0.00000
    238       8.1729      0.00000
    239       8.2213      0.00000
    240       8.3630      0.00000
    241       8.4213      0.00000
    242       8.5536      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8379      1.00000
      2      -6.9528      1.00000
      3      -5.6515      1.00000
      4      -5.2597      1.00000
      5      -4.5418      1.00000
      6      -4.5418      1.00000
      7      -4.1568      1.00000
      8      -4.0298      1.00000
      9      -3.6267      1.00000
     10      -3.6267      1.00000
     11      -3.5745      1.00000
     12      -3.5745      1.00000
     13      -3.4265      1.00000
     14      -3.3684      1.00000
     15      -3.2159      1.00000
     16      -3.2154      1.00000
     17      -3.2147      1.00000
     18      -3.1813      1.00000
     19      -3.1585      1.00000
     20      -3.1585      1.00000
     21      -2.9226      1.00000
     22      -2.7842      1.00000
     23      -2.7192      1.00000
     24      -2.7192      1.00000
     25      -2.7176      1.00000
     26      -2.7176      1.00000
     27      -2.6734      1.00000
     28      -2.5498      1.00000
     29      -2.5498      1.00000
     30      -2.5388      1.00000
     31      -2.5388      1.00000
     32      -2.5255      1.00000
     33      -2.5255      1.00000
     34      -2.5133      1.00000
     35      -2.4653      1.00000
     36      -2.3738      1.00000
     37      -2.3738      1.00000
     38      -2.3053      1.00000
     39      -2.3053      1.00000
     40      -2.2742      1.00000
     41      -2.2742      1.00000
     42      -2.2089      1.00000
     43      -2.2089      1.00000
     44      -2.1182      1.00000
     45      -2.0915      1.00000
     46      -2.0915      1.00000
     47      -2.0491      1.00000
     48      -2.0309      1.00000
     49      -2.0309      1.00000
     50      -2.0116      1.00000
     51      -2.0116      1.00000
     52      -1.8928      1.00000
     53      -1.8928      1.00000
     54      -1.8357      1.00000
     55      -1.8357      1.00000
     56      -1.8175      1.00000
     57      -1.8175      1.00000
     58      -1.6828      1.00000
     59      -1.6828      1.00000
     60      -1.6828      1.00000
     61      -1.6508      1.00000
     62      -1.5193      1.00000
     63      -1.5193      1.00000
     64      -1.4570      1.00000
     65      -1.4570      1.00000
     66      -1.4495      1.00000
     67      -1.3985      1.00000
     68      -1.3841      1.00000
     69      -1.3841      1.00000
     70      -1.3768      1.00000
     71      -1.3768      1.00000
     72      -1.3573      1.00000
     73      -1.2618      1.00000
     74      -1.2618      1.00000
     75      -1.2501      1.00000
     76      -1.2100      1.00000
     77      -1.1885      1.00000
     78      -1.1187      1.00000
     79      -1.0932      1.00000
     80      -1.0932      1.00000
     81      -1.0785      1.00000
     82      -1.0785      1.00000
     83      -1.0504      1.00000
     84      -1.0477      1.00000
     85      -1.0343      1.00000
     86      -1.0163      1.00000
     87      -1.0163      1.00000
     88      -0.9943      1.00000
     89      -0.9913      1.00000
     90      -0.9830      1.00000
     91      -0.9830      1.00000
     92      -0.9698      1.00000
     93      -0.9534      1.00000
     94      -0.9533      1.00000
     95      -0.9533      1.00000
     96      -0.9517      1.00000
     97      -0.9103      1.00000
     98      -0.9103      1.00000
     99      -0.8636      1.00000
    100      -0.8636      1.00000
    101      -0.8492      1.00000
    102      -0.8292      1.00000
    103      -0.8292      1.00000
    104      -0.8254      1.00000
    105      -0.8039      1.00000
    106      -0.7929      1.00000
    107      -0.7929      1.00000
    108      -0.7805      1.00000
    109      -0.7594      1.00000
    110      -0.7553      1.00000
    111      -0.7553      1.00000
    112      -0.7504      1.00000
    113      -0.7504      1.00000
    114      -0.7053      1.00000
    115      -0.6765      1.00000
    116      -0.6765      1.00000
    117      -0.5621      1.00000
    118      -0.4635      1.00000
    119      -0.4495      1.00000
    120      -0.4494      1.00000
    121      -0.4480      1.00000
    122      -0.4029      1.00000
    123      -0.4029      1.00000
    124      -0.3807      1.00000
    125      -0.3807      1.00000
    126      -0.3783      1.00000
    127      -0.3783      1.00000
    128      -0.3722      1.00000
    129      -0.3156      1.00000
    130      -0.2875      1.00000
    131      -0.2875      1.00000
    132      -0.1888      1.00000
    133      -0.1888      1.00000
    134      -0.1761      1.00000
    135      -0.1754      1.00000
    136      -0.1669      1.00000
    137      -0.0920      1.00000
    138      -0.0920      1.00000
    139      -0.0849      1.00000
    140      -0.0559      0.99999
    141      -0.0559      0.99999
    142      -0.0241      0.99999
    143       0.0201      0.99999
    144       0.0201      0.99999
    145       0.0245      0.99999
    146       0.0375      0.99999
    147       0.0393      0.99999
    148       0.0533      0.99998
    149       0.0533      0.99998
    150       0.0847      0.99998
    151       0.1051      0.99997
    152       0.1051      0.99997
    153       0.1160      0.99997
    154       0.1554      0.99996
    155       0.1554      0.99996
    156       0.1555      0.99996
    157       0.1555      0.99996
    158       0.1714      0.99995
    159       0.1930      0.99994
    160       0.1930      0.99994
    161       0.2404      0.99990
    162       0.2554      0.99988
    163       0.2554      0.99988
    164       0.3261      0.99976
    165       0.3509      0.99970
    166       0.3509      0.99970
    167       0.3574      0.99968
    168       0.3574      0.99968
    169       0.3633      0.99966
    170       0.3778      0.99960
    171       0.3907      0.99955
    172       0.3907      0.99955
    173       0.4267      0.99935
    174       0.4267      0.99935
    175       0.4275      0.99935
    176       0.4275      0.99935
    177       0.4326      0.99931
    178       0.4522      0.99916
    179       0.4522      0.99916
    180       0.4588      0.99911
    181       0.4588      0.99911
    182       0.4658      0.99904
    183       0.4926      0.99875
    184       0.4926      0.99875
    185       0.5320      0.99814
    186       0.5320      0.99814
    187       0.5389      0.99801
    188       0.5416      0.99795
    189       0.5544      0.99768
    190       0.5544      0.99768
    191       0.5571      0.99761
    192       0.6293      0.99510
    193       0.6559      0.99361
    194       0.8276      0.96544
    195       0.9415      0.89949
    196       0.9415      0.89949
    197       1.0409      0.76802
    198       1.1884      0.43111
    199       1.2505      0.28931
    200       1.2505      0.28930
    201       1.5323      0.02373
    202       1.5377      0.02252
    203       1.5378      0.02251
    204       2.2065      0.00003
    205       2.6142      0.00000
    206       2.6142      0.00000
    207       2.8976      0.00000
    208       3.0098      0.00000
    209       3.7422      0.00000
    210       3.7422      0.00000
    211       3.8606      0.00000
    212       3.8606      0.00000
    213       4.6482      0.00000
    214       4.6482      0.00000
    215       4.9111      0.00000
    216       4.9747      0.00000
    217       4.9750      0.00000
    218       4.9753      0.00000
    219       5.4280      0.00000
    220       5.8241      0.00000
    221       5.8241      0.00000
    222       5.9230      0.00000
    223       5.9262      0.00000
    224       6.1065      0.00000
    225       6.5416      0.00000
    226       6.5416      0.00000
    227       7.2057      0.00000
    228       7.4251      0.00000
    229       7.4728      0.00000
    230       7.5494      0.00000
    231       7.6034      0.00000
    232       7.6144      0.00000
    233       7.8725      0.00000
    234       7.8726      0.00000
    235       7.9788      0.00000
    236       7.9988      0.00000
    237       8.0232      0.00000
    238       8.1982      0.00000
    239       8.3511      0.00000
    240       8.3992      0.00000
    241       8.4858      0.00000
    242       8.4909      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.5003      1.00000
      3      -5.6460      1.00000
      4      -5.6460      1.00000
      5      -5.2272      1.00000
      6      -4.4632      1.00000
      7      -4.4632      1.00000
      8      -3.6526      1.00000
      9      -3.6390      1.00000
     10      -3.6390      1.00000
     11      -3.2157      1.00000
     12      -3.2150      1.00000
     13      -3.2147      1.00000
     14      -3.1891      1.00000
     15      -3.1891      1.00000
     16      -3.0673      1.00000
     17      -3.0651      1.00000
     18      -3.0651      1.00000
     19      -3.0552      1.00000
     20      -3.0552      1.00000
     21      -3.0552      1.00000
     22      -3.0552      1.00000
     23      -2.8688      1.00000
     24      -2.8556      1.00000
     25      -2.8311      1.00000
     26      -2.6766      1.00000
     27      -2.6766      1.00000
     28      -2.6574      1.00000
     29      -2.6188      1.00000
     30      -2.6188      1.00000
     31      -2.5990      1.00000
     32      -2.5990      1.00000
     33      -2.5656      1.00000
     34      -2.5656      1.00000
     35      -2.5074      1.00000
     36      -2.4855      1.00000
     37      -2.4577      1.00000
     38      -2.4577      1.00000
     39      -2.3587      1.00000
     40      -2.2750      1.00000
     41      -2.2750      1.00000
     42      -2.2615      1.00000
     43      -2.1512      1.00000
     44      -2.1275      1.00000
     45      -2.1275      1.00000
     46      -2.1160      1.00000
     47      -2.0125      1.00000
     48      -1.9811      1.00000
     49      -1.9811      1.00000
     50      -1.8961      1.00000
     51      -1.8961      1.00000
     52      -1.8869      1.00000
     53      -1.8868      1.00000
     54      -1.8221      1.00000
     55      -1.7448      1.00000
     56      -1.7126      1.00000
     57      -1.7126      1.00000
     58      -1.6958      1.00000
     59      -1.6958      1.00000
     60      -1.6739      1.00000
     61      -1.5904      1.00000
     62      -1.5892      1.00000
     63      -1.5892      1.00000
     64      -1.5284      1.00000
     65      -1.5039      1.00000
     66      -1.5039      1.00000
     67      -1.4657      1.00000
     68      -1.4657      1.00000
     69      -1.4551      1.00000
     70      -1.4085      1.00000
     71      -1.3641      1.00000
     72      -1.2579      1.00000
     73      -1.2579      1.00000
     74      -1.2500      1.00000
     75      -1.2500      1.00000
     76      -1.2496      1.00000
     77      -1.2336      1.00000
     78      -1.2033      1.00000
     79      -1.2033      1.00000
     80      -1.1968      1.00000
     81      -1.1968      1.00000
     82      -1.1434      1.00000
     83      -1.1434      1.00000
     84      -1.0914      1.00000
     85      -1.0879      1.00000
     86      -1.0879      1.00000
     87      -1.0767      1.00000
     88      -1.0767      1.00000
     89      -1.0562      1.00000
     90      -1.0367      1.00000
     91      -1.0047      1.00000
     92      -1.0039      1.00000
     93      -1.0039      1.00000
     94      -0.9519      1.00000
     95      -0.9450      1.00000
     96      -0.9413      1.00000
     97      -0.9209      1.00000
     98      -0.9209      1.00000
     99      -0.9103      1.00000
    100      -0.9103      1.00000
    101      -0.8952      1.00000
    102      -0.8549      1.00000
    103      -0.8481      1.00000
    104      -0.8451      1.00000
    105      -0.8451      1.00000
    106      -0.8447      1.00000
    107      -0.7984      1.00000
    108      -0.7984      1.00000
    109      -0.7868      1.00000
    110      -0.7182      1.00000
    111      -0.7182      1.00000
    112      -0.7067      1.00000
    113      -0.7067      1.00000
    114      -0.6261      1.00000
    115      -0.5966      1.00000
    116      -0.5841      1.00000
    117      -0.5841      1.00000
    118      -0.5138      1.00000
    119      -0.5137      1.00000
    120      -0.4357      1.00000
    121      -0.4357      1.00000
    122      -0.4160      1.00000
    123      -0.4160      1.00000
    124      -0.4118      1.00000
    125      -0.4077      1.00000
    126      -0.4007      1.00000
    127      -0.4007      1.00000
    128      -0.3968      1.00000
    129      -0.3569      1.00000
    130      -0.3569      1.00000
    131      -0.3339      1.00000
    132      -0.3013      1.00000
    133      -0.2737      1.00000
    134      -0.2634      1.00000
    135      -0.2389      1.00000
    136      -0.2389      1.00000
    137      -0.2049      1.00000
    138      -0.2049      1.00000
    139      -0.1174      1.00000
    140      -0.1174      1.00000
    141      -0.0907      1.00000
    142      -0.0532      0.99999
    143      -0.0068      0.99999
    144      -0.0068      0.99999
    145      -0.0028      0.99999
    146       0.0111      0.99999
    147       0.0111      0.99999
    148       0.0363      0.99999
    149       0.0396      0.99999
    150       0.0397      0.99999
    151       0.0545      0.99998
    152       0.0867      0.99998
    153       0.0867      0.99998
    154       0.1106      0.99997
    155       0.1106      0.99997
    156       0.1325      0.99997
    157       0.1377      0.99996
    158       0.1378      0.99996
    159       0.1946      0.99994
    160       0.1946      0.99994
    161       0.2229      0.99992
    162       0.2675      0.99987
    163       0.3055      0.99981
    164       0.3055      0.99981
    165       0.3371      0.99974
    166       0.3733      0.99962
    167       0.3733      0.99962
    168       0.3918      0.99954
    169       0.4106      0.99945
    170       0.4106      0.99945
    171       0.4221      0.99938
    172       0.4591      0.99910
    173       0.4591      0.99910
    174       0.4608      0.99909
    175       0.4634      0.99906
    176       0.4634      0.99906
    177       0.4692      0.99901
    178       0.4692      0.99901
    179       0.4715      0.99898
    180       0.4715      0.99898
    181       0.4960      0.99870
    182       0.5348      0.99809
    183       0.5348      0.99809
    184       0.5494      0.99779
    185       0.5576      0.99760
    186       0.5692      0.99731
    187       0.5760      0.99712
    188       0.5760      0.99712
    189       0.6155      0.99573
    190       0.6410      0.99450
    191       0.6410      0.99450
    192       0.9122      0.92304
    193       0.9124      0.92292
    194       1.0720      0.70815
    195       1.0720      0.70815
    196       1.3306      0.15456
    197       1.3306      0.15455
    198       1.7892      0.00186
    199       2.0062      0.00021
    200       2.0062      0.00021
    201       2.1913      0.00003
    202       2.5966      0.00000
    203       2.5966      0.00000
    204       2.6538      0.00000
    205       2.6544      0.00000
    206       2.7379      0.00000
    207       2.7379      0.00000
    208       2.7915      0.00000
    209       3.0806      0.00000
    210       3.4147      0.00000
    211       3.7383      0.00000
    212       3.7383      0.00000
    213       4.0516      0.00000
    214       4.2176      0.00000
    215       4.3666      0.00000
    216       4.3721      0.00000
    217       4.6222      0.00000
    218       4.7362      0.00000
    219       4.7363      0.00000
    220       4.8939      0.00000
    221       4.8940      0.00000
    222       5.0741      0.00000
    223       5.8888      0.00000
    224       6.4342      0.00000
    225       6.4659      0.00000
    226       6.7714      0.00000
    227       6.8498      0.00000
    228       7.1674      0.00000
    229       7.1922      0.00000
    230       7.1924      0.00000
    231       7.2228      0.00000
    232       7.3112      0.00000
    233       7.3154      0.00000
    234       7.3169      0.00000
    235       7.9048      0.00000
    236       7.9063      0.00000
    237       7.9380      0.00000
    238       8.0773      0.00000
    239       8.5651      0.00000
    240       8.5692      0.00000
    241       8.5808      0.00000
    242       8.7707      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.5003      1.00000
      3      -5.6460      1.00000
      4      -5.6460      1.00000
      5      -5.2272      1.00000
      6      -4.4632      1.00000
      7      -4.4632      1.00000
      8      -3.6526      1.00000
      9      -3.6390      1.00000
     10      -3.6390      1.00000
     11      -3.2157      1.00000
     12      -3.2150      1.00000
     13      -3.2147      1.00000
     14      -3.1891      1.00000
     15      -3.1891      1.00000
     16      -3.0673      1.00000
     17      -3.0651      1.00000
     18      -3.0651      1.00000
     19      -3.0552      1.00000
     20      -3.0552      1.00000
     21      -3.0552      1.00000
     22      -3.0552      1.00000
     23      -2.8688      1.00000
     24      -2.8556      1.00000
     25      -2.8311      1.00000
     26      -2.6766      1.00000
     27      -2.6766      1.00000
     28      -2.6574      1.00000
     29      -2.6188      1.00000
     30      -2.6188      1.00000
     31      -2.5990      1.00000
     32      -2.5990      1.00000
     33      -2.5656      1.00000
     34      -2.5656      1.00000
     35      -2.5074      1.00000
     36      -2.4855      1.00000
     37      -2.4577      1.00000
     38      -2.4577      1.00000
     39      -2.3587      1.00000
     40      -2.2750      1.00000
     41      -2.2750      1.00000
     42      -2.2615      1.00000
     43      -2.1512      1.00000
     44      -2.1275      1.00000
     45      -2.1275      1.00000
     46      -2.1160      1.00000
     47      -2.0125      1.00000
     48      -1.9811      1.00000
     49      -1.9811      1.00000
     50      -1.8961      1.00000
     51      -1.8961      1.00000
     52      -1.8869      1.00000
     53      -1.8868      1.00000
     54      -1.8221      1.00000
     55      -1.7448      1.00000
     56      -1.7126      1.00000
     57      -1.7126      1.00000
     58      -1.6958      1.00000
     59      -1.6958      1.00000
     60      -1.6739      1.00000
     61      -1.5904      1.00000
     62      -1.5892      1.00000
     63      -1.5892      1.00000
     64      -1.5284      1.00000
     65      -1.5039      1.00000
     66      -1.5039      1.00000
     67      -1.4657      1.00000
     68      -1.4657      1.00000
     69      -1.4551      1.00000
     70      -1.4085      1.00000
     71      -1.3641      1.00000
     72      -1.2579      1.00000
     73      -1.2579      1.00000
     74      -1.2500      1.00000
     75      -1.2500      1.00000
     76      -1.2496      1.00000
     77      -1.2336      1.00000
     78      -1.2033      1.00000
     79      -1.2033      1.00000
     80      -1.1968      1.00000
     81      -1.1968      1.00000
     82      -1.1434      1.00000
     83      -1.1434      1.00000
     84      -1.0914      1.00000
     85      -1.0879      1.00000
     86      -1.0879      1.00000
     87      -1.0767      1.00000
     88      -1.0767      1.00000
     89      -1.0562      1.00000
     90      -1.0367      1.00000
     91      -1.0047      1.00000
     92      -1.0039      1.00000
     93      -1.0039      1.00000
     94      -0.9519      1.00000
     95      -0.9450      1.00000
     96      -0.9413      1.00000
     97      -0.9209      1.00000
     98      -0.9209      1.00000
     99      -0.9103      1.00000
    100      -0.9103      1.00000
    101      -0.8952      1.00000
    102      -0.8549      1.00000
    103      -0.8481      1.00000
    104      -0.8451      1.00000
    105      -0.8451      1.00000
    106      -0.8447      1.00000
    107      -0.7984      1.00000
    108      -0.7984      1.00000
    109      -0.7868      1.00000
    110      -0.7182      1.00000
    111      -0.7182      1.00000
    112      -0.7067      1.00000
    113      -0.7067      1.00000
    114      -0.6261      1.00000
    115      -0.5966      1.00000
    116      -0.5841      1.00000
    117      -0.5841      1.00000
    118      -0.5138      1.00000
    119      -0.5137      1.00000
    120      -0.4357      1.00000
    121      -0.4357      1.00000
    122      -0.4160      1.00000
    123      -0.4160      1.00000
    124      -0.4118      1.00000
    125      -0.4077      1.00000
    126      -0.4007      1.00000
    127      -0.4007      1.00000
    128      -0.3968      1.00000
    129      -0.3569      1.00000
    130      -0.3569      1.00000
    131      -0.3339      1.00000
    132      -0.3013      1.00000
    133      -0.2737      1.00000
    134      -0.2634      1.00000
    135      -0.2389      1.00000
    136      -0.2389      1.00000
    137      -0.2049      1.00000
    138      -0.2049      1.00000
    139      -0.1174      1.00000
    140      -0.1174      1.00000
    141      -0.0907      1.00000
    142      -0.0532      0.99999
    143      -0.0068      0.99999
    144      -0.0068      0.99999
    145      -0.0028      0.99999
    146       0.0111      0.99999
    147       0.0111      0.99999
    148       0.0363      0.99999
    149       0.0396      0.99999
    150       0.0397      0.99999
    151       0.0545      0.99998
    152       0.0867      0.99998
    153       0.0867      0.99998
    154       0.1106      0.99997
    155       0.1106      0.99997
    156       0.1325      0.99997
    157       0.1377      0.99996
    158       0.1378      0.99996
    159       0.1946      0.99994
    160       0.1946      0.99994
    161       0.2229      0.99992
    162       0.2675      0.99987
    163       0.3055      0.99981
    164       0.3055      0.99981
    165       0.3371      0.99974
    166       0.3733      0.99962
    167       0.3733      0.99962
    168       0.3918      0.99954
    169       0.4106      0.99945
    170       0.4106      0.99945
    171       0.4221      0.99938
    172       0.4591      0.99910
    173       0.4591      0.99910
    174       0.4608      0.99909
    175       0.4634      0.99906
    176       0.4634      0.99906
    177       0.4692      0.99901
    178       0.4692      0.99901
    179       0.4715      0.99898
    180       0.4715      0.99898
    181       0.4960      0.99870
    182       0.5348      0.99809
    183       0.5348      0.99809
    184       0.5494      0.99779
    185       0.5576      0.99760
    186       0.5692      0.99731
    187       0.5760      0.99712
    188       0.5760      0.99712
    189       0.6155      0.99573
    190       0.6410      0.99450
    191       0.6410      0.99450
    192       0.9122      0.92304
    193       0.9124      0.92292
    194       1.0720      0.70815
    195       1.0720      0.70814
    196       1.3306      0.15456
    197       1.3306      0.15455
    198       1.7892      0.00186
    199       2.0062      0.00021
    200       2.0062      0.00021
    201       2.1913      0.00003
    202       2.5966      0.00000
    203       2.5966      0.00000
    204       2.6538      0.00000
    205       2.6544      0.00000
    206       2.7379      0.00000
    207       2.7379      0.00000
    208       2.7915      0.00000
    209       3.0806      0.00000
    210       3.4147      0.00000
    211       3.7383      0.00000
    212       3.7383      0.00000
    213       4.0516      0.00000
    214       4.2176      0.00000
    215       4.3666      0.00000
    216       4.3721      0.00000
    217       4.6222      0.00000
    218       4.7362      0.00000
    219       4.7363      0.00000
    220       4.8939      0.00000
    221       4.8940      0.00000
    222       5.0741      0.00000
    223       5.8889      0.00000
    224       6.4342      0.00000
    225       6.4659      0.00000
    226       6.7713      0.00000
    227       6.8499      0.00000
    228       7.1674      0.00000
    229       7.1922      0.00000
    230       7.1924      0.00000
    231       7.2228      0.00000
    232       7.3112      0.00000
    233       7.3154      0.00000
    234       7.3169      0.00000
    235       7.9048      0.00000
    236       7.9063      0.00000
    237       7.9380      0.00000
    238       8.0773      0.00000
    239       8.5639      0.00000
    240       8.5666      0.00000
    241       8.5804      0.00000
    242       8.7402      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8379      1.00000
      2      -6.9528      1.00000
      3      -5.6515      1.00000
      4      -5.2597      1.00000
      5      -4.5418      1.00000
      6      -4.5418      1.00000
      7      -4.1568      1.00000
      8      -4.0298      1.00000
      9      -3.6267      1.00000
     10      -3.6267      1.00000
     11      -3.5745      1.00000
     12      -3.5745      1.00000
     13      -3.4265      1.00000
     14      -3.3684      1.00000
     15      -3.2159      1.00000
     16      -3.2154      1.00000
     17      -3.2147      1.00000
     18      -3.1813      1.00000
     19      -3.1585      1.00000
     20      -3.1585      1.00000
     21      -2.9226      1.00000
     22      -2.7842      1.00000
     23      -2.7192      1.00000
     24      -2.7192      1.00000
     25      -2.7176      1.00000
     26      -2.7176      1.00000
     27      -2.6734      1.00000
     28      -2.5498      1.00000
     29      -2.5498      1.00000
     30      -2.5388      1.00000
     31      -2.5388      1.00000
     32      -2.5255      1.00000
     33      -2.5255      1.00000
     34      -2.5133      1.00000
     35      -2.4653      1.00000
     36      -2.3738      1.00000
     37      -2.3738      1.00000
     38      -2.3053      1.00000
     39      -2.3053      1.00000
     40      -2.2742      1.00000
     41      -2.2742      1.00000
     42      -2.2089      1.00000
     43      -2.2089      1.00000
     44      -2.1182      1.00000
     45      -2.0915      1.00000
     46      -2.0915      1.00000
     47      -2.0491      1.00000
     48      -2.0309      1.00000
     49      -2.0309      1.00000
     50      -2.0116      1.00000
     51      -2.0116      1.00000
     52      -1.8928      1.00000
     53      -1.8928      1.00000
     54      -1.8357      1.00000
     55      -1.8357      1.00000
     56      -1.8175      1.00000
     57      -1.8175      1.00000
     58      -1.6828      1.00000
     59      -1.6828      1.00000
     60      -1.6828      1.00000
     61      -1.6508      1.00000
     62      -1.5193      1.00000
     63      -1.5193      1.00000
     64      -1.4570      1.00000
     65      -1.4570      1.00000
     66      -1.4495      1.00000
     67      -1.3985      1.00000
     68      -1.3841      1.00000
     69      -1.3841      1.00000
     70      -1.3768      1.00000
     71      -1.3768      1.00000
     72      -1.3573      1.00000
     73      -1.2618      1.00000
     74      -1.2618      1.00000
     75      -1.2501      1.00000
     76      -1.2100      1.00000
     77      -1.1885      1.00000
     78      -1.1187      1.00000
     79      -1.0932      1.00000
     80      -1.0932      1.00000
     81      -1.0785      1.00000
     82      -1.0785      1.00000
     83      -1.0504      1.00000
     84      -1.0477      1.00000
     85      -1.0343      1.00000
     86      -1.0163      1.00000
     87      -1.0163      1.00000
     88      -0.9943      1.00000
     89      -0.9913      1.00000
     90      -0.9830      1.00000
     91      -0.9830      1.00000
     92      -0.9698      1.00000
     93      -0.9534      1.00000
     94      -0.9533      1.00000
     95      -0.9533      1.00000
     96      -0.9517      1.00000
     97      -0.9103      1.00000
     98      -0.9103      1.00000
     99      -0.8636      1.00000
    100      -0.8636      1.00000
    101      -0.8492      1.00000
    102      -0.8292      1.00000
    103      -0.8292      1.00000
    104      -0.8254      1.00000
    105      -0.8039      1.00000
    106      -0.7929      1.00000
    107      -0.7929      1.00000
    108      -0.7805      1.00000
    109      -0.7594      1.00000
    110      -0.7553      1.00000
    111      -0.7553      1.00000
    112      -0.7504      1.00000
    113      -0.7504      1.00000
    114      -0.7053      1.00000
    115      -0.6765      1.00000
    116      -0.6765      1.00000
    117      -0.5621      1.00000
    118      -0.4635      1.00000
    119      -0.4494      1.00000
    120      -0.4494      1.00000
    121      -0.4480      1.00000
    122      -0.4029      1.00000
    123      -0.4029      1.00000
    124      -0.3807      1.00000
    125      -0.3807      1.00000
    126      -0.3783      1.00000
    127      -0.3783      1.00000
    128      -0.3722      1.00000
    129      -0.3156      1.00000
    130      -0.2875      1.00000
    131      -0.2875      1.00000
    132      -0.1888      1.00000
    133      -0.1888      1.00000
    134      -0.1761      1.00000
    135      -0.1754      1.00000
    136      -0.1669      1.00000
    137      -0.0920      1.00000
    138      -0.0920      1.00000
    139      -0.0849      1.00000
    140      -0.0559      0.99999
    141      -0.0559      0.99999
    142      -0.0241      0.99999
    143       0.0201      0.99999
    144       0.0201      0.99999
    145       0.0245      0.99999
    146       0.0375      0.99999
    147       0.0393      0.99999
    148       0.0533      0.99998
    149       0.0533      0.99998
    150       0.0847      0.99998
    151       0.1051      0.99997
    152       0.1051      0.99997
    153       0.1160      0.99997
    154       0.1554      0.99996
    155       0.1554      0.99996
    156       0.1555      0.99996
    157       0.1555      0.99996
    158       0.1714      0.99995
    159       0.1930      0.99994
    160       0.1930      0.99994
    161       0.2404      0.99990
    162       0.2554      0.99988
    163       0.2554      0.99988
    164       0.3261      0.99976
    165       0.3509      0.99970
    166       0.3509      0.99970
    167       0.3574      0.99968
    168       0.3574      0.99968
    169       0.3633      0.99966
    170       0.3778      0.99960
    171       0.3907      0.99955
    172       0.3907      0.99955
    173       0.4267      0.99935
    174       0.4267      0.99935
    175       0.4275      0.99935
    176       0.4275      0.99935
    177       0.4326      0.99931
    178       0.4522      0.99916
    179       0.4522      0.99916
    180       0.4588      0.99911
    181       0.4588      0.99911
    182       0.4658      0.99904
    183       0.4926      0.99875
    184       0.4926      0.99875
    185       0.5320      0.99814
    186       0.5320      0.99814
    187       0.5389      0.99801
    188       0.5416      0.99795
    189       0.5544      0.99768
    190       0.5544      0.99768
    191       0.5571      0.99761
    192       0.6293      0.99510
    193       0.6559      0.99361
    194       0.8276      0.96544
    195       0.9415      0.89950
    196       0.9415      0.89949
    197       1.0409      0.76802
    198       1.1884      0.43111
    199       1.2505      0.28931
    200       1.2505      0.28931
    201       1.5323      0.02373
    202       1.5377      0.02252
    203       1.5378      0.02251
    204       2.2065      0.00003
    205       2.6142      0.00000
    206       2.6142      0.00000
    207       2.8977      0.00000
    208       3.0098      0.00000
    209       3.7422      0.00000
    210       3.7422      0.00000
    211       3.8606      0.00000
    212       3.8606      0.00000
    213       4.6482      0.00000
    214       4.6482      0.00000
    215       4.9111      0.00000
    216       4.9747      0.00000
    217       4.9750      0.00000
    218       4.9753      0.00000
    219       5.4280      0.00000
    220       5.8241      0.00000
    221       5.8241      0.00000
    222       5.9230      0.00000
    223       5.9262      0.00000
    224       6.1065      0.00000
    225       6.5416      0.00000
    226       6.5416      0.00000
    227       7.2057      0.00000
    228       7.4251      0.00000
    229       7.4729      0.00000
    230       7.5494      0.00000
    231       7.6034      0.00000
    232       7.6144      0.00000
    233       7.8725      0.00000
    234       7.8726      0.00000
    235       7.9787      0.00000
    236       7.9989      0.00000
    237       8.0232      0.00000
    238       8.1982      0.00000
    239       8.3511      0.00000
    240       8.3992      0.00000
    241       8.4859      0.00000
    242       8.4909      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.2809      1.00000
      3      -6.2809      1.00000
      4      -5.0268      1.00000
      5      -5.0268      1.00000
      6      -4.6851      1.00000
      7      -4.6851      1.00000
      8      -3.6882      1.00000
      9      -3.6882      1.00000
     10      -3.4875      1.00000
     11      -3.4875      1.00000
     12      -3.2661      1.00000
     13      -3.2157      1.00000
     14      -3.2145      1.00000
     15      -3.2139      1.00000
     16      -3.1512      1.00000
     17      -2.9945      1.00000
     18      -2.9945      1.00000
     19      -2.9945      1.00000
     20      -2.9945      1.00000
     21      -2.9404      1.00000
     22      -2.9404      1.00000
     23      -2.8387      1.00000
     24      -2.8387      1.00000
     25      -2.8386      1.00000
     26      -2.8386      1.00000
     27      -2.7577      1.00000
     28      -2.6622      1.00000
     29      -2.6340      1.00000
     30      -2.6340      1.00000
     31      -2.6072      1.00000
     32      -2.5018      1.00000
     33      -2.5018      1.00000
     34      -2.5018      1.00000
     35      -2.5018      1.00000
     36      -2.4450      1.00000
     37      -2.4450      1.00000
     38      -2.4450      1.00000
     39      -2.4450      1.00000
     40      -2.2159      1.00000
     41      -2.2159      1.00000
     42      -2.1830      1.00000
     43      -2.1414      1.00000
     44      -2.1414      1.00000
     45      -2.1414      1.00000
     46      -2.1414      1.00000
     47      -2.0047      1.00000
     48      -2.0047      1.00000
     49      -1.9703      1.00000
     50      -1.9703      1.00000
     51      -1.9703      1.00000
     52      -1.9703      1.00000
     53      -1.8254      1.00000
     54      -1.8254      1.00000
     55      -1.7155      1.00000
     56      -1.7154      1.00000
     57      -1.7028      1.00000
     58      -1.7028      1.00000
     59      -1.6637      1.00000
     60      -1.6637      1.00000
     61      -1.6637      1.00000
     62      -1.6637      1.00000
     63      -1.5471      1.00000
     64      -1.5471      1.00000
     65      -1.4505      1.00000
     66      -1.4262      1.00000
     67      -1.4262      1.00000
     68      -1.4249      1.00000
     69      -1.4249      1.00000
     70      -1.3622      1.00000
     71      -1.3622      1.00000
     72      -1.3622      1.00000
     73      -1.3622      1.00000
     74      -1.3140      1.00000
     75      -1.3140      1.00000
     76      -1.2987      1.00000
     77      -1.2987      1.00000
     78      -1.2418      1.00000
     79      -1.2390      1.00000
     80      -1.2390      1.00000
     81      -1.2390      1.00000
     82      -1.2390      1.00000
     83      -1.1275      1.00000
     84      -1.1275      1.00000
     85      -1.0988      1.00000
     86      -1.0988      1.00000
     87      -1.0655      1.00000
     88      -1.0655      1.00000
     89      -1.0446      1.00000
     90      -1.0446      1.00000
     91      -1.0210      1.00000
     92      -0.9670      1.00000
     93      -0.9670      1.00000
     94      -0.9670      1.00000
     95      -0.9670      1.00000
     96      -0.9069      1.00000
     97      -0.9069      1.00000
     98      -0.8328      1.00000
     99      -0.8269      1.00000
    100      -0.8269      1.00000
    101      -0.8269      1.00000
    102      -0.8269      1.00000
    103      -0.8239      1.00000
    104      -0.8239      1.00000
    105      -0.7722      1.00000
    106      -0.7722      1.00000
    107      -0.7504      1.00000
    108      -0.7504      1.00000
    109      -0.6547      1.00000
    110      -0.6547      1.00000
    111      -0.6184      1.00000
    112      -0.6184      1.00000
    113      -0.6183      1.00000
    114      -0.6183      1.00000
    115      -0.5953      1.00000
    116      -0.5953      1.00000
    117      -0.5218      1.00000
    118      -0.5217      1.00000
    119      -0.5154      1.00000
    120      -0.5154      1.00000
    121      -0.5154      1.00000
    122      -0.5154      1.00000
    123      -0.4619      1.00000
    124      -0.4553      1.00000
    125      -0.4478      1.00000
    126      -0.4477      1.00000
    127      -0.4443      1.00000
    128      -0.4443      1.00000
    129      -0.3871      1.00000
    130      -0.3871      1.00000
    131      -0.3621      1.00000
    132      -0.3619      1.00000
    133      -0.3332      1.00000
    134      -0.3332      1.00000
    135      -0.3332      1.00000
    136      -0.3332      1.00000
    137      -0.2107      1.00000
    138      -0.2107      1.00000
    139      -0.1273      1.00000
    140      -0.1273      1.00000
    141      -0.0907      1.00000
    142      -0.0906      1.00000
    143       0.0255      0.99999
    144       0.0255      0.99999
    145       0.0255      0.99999
    146       0.0255      0.99999
    147       0.0465      0.99999
    148       0.0465      0.99999
    149       0.0912      0.99998
    150       0.0912      0.99998
    151       0.0912      0.99998
    152       0.0912      0.99998
    153       0.1305      0.99997
    154       0.1305      0.99997
    155       0.1773      0.99995
    156       0.1773      0.99995
    157       0.1906      0.99994
    158       0.1930      0.99994
    159       0.1930      0.99994
    160       0.1930      0.99994
    161       0.1931      0.99994
    162       0.1978      0.99993
    163       0.2852      0.99984
    164       0.2852      0.99984
    165       0.3717      0.99963
    166       0.3717      0.99963
    167       0.3993      0.99951
    168       0.3993      0.99951
    169       0.4021      0.99949
    170       0.4021      0.99949
    171       0.4021      0.99949
    172       0.4021      0.99949
    173       0.4235      0.99937
    174       0.4458      0.99921
    175       0.4458      0.99921
    176       0.4513      0.99917
    177       0.4513      0.99917
    178       0.5143      0.99844
    179       0.5337      0.99811
    180       0.5337      0.99811
    181       0.5337      0.99811
    182       0.5337      0.99811
    183       0.5405      0.99798
    184       0.5477      0.99783
    185       0.5477      0.99783
    186       0.5583      0.99758
    187       0.5584      0.99758
    188       0.5951      0.99651
    189       0.6195      0.99555
    190       0.6195      0.99555
    191       0.6195      0.99555
    192       0.6195      0.99555
    193       0.7415      0.98510
    194       0.7475      0.98420
    195       1.5073      0.03027
    196       1.5074      0.03025
    197       1.8138      0.00145
    198       2.0227      0.00018
    199       2.0231      0.00018
    200       2.1517      0.00005
    201       2.1517      0.00005
    202       2.1517      0.00005
    203       2.1517      0.00005
    204       2.7432      0.00000
    205       2.7432      0.00000
    206       2.7432      0.00000
    207       2.7432      0.00000
    208       2.9688      0.00000
    209       3.4336      0.00000
    210       3.4378      0.00000
    211       3.6079      0.00000
    212       3.6096      0.00000
    213       3.6097      0.00000
    214       3.7270      0.00000
    215       4.1044      0.00000
    216       4.1044      0.00000
    217       4.1044      0.00000
    218       4.1044      0.00000
    219       5.6954      0.00000
    220       5.7013      0.00000
    221       6.0058      0.00000
    222       6.0090      0.00000
    223       6.0090      0.00000
    224       6.0091      0.00000
    225       6.0123      0.00000
    226       6.2709      0.00000
    227       6.6391      0.00000
    228       6.6595      0.00000
    229       7.0187      0.00000
    230       7.6388      0.00000
    231       7.6580      0.00000
    232       7.7874      0.00000
    233       7.7881      0.00000
    234       7.7882      0.00000
    235       7.7882      0.00000
    236       7.9009      0.00000
    237       8.0132      0.00000
    238       8.1729      0.00000
    239       8.2213      0.00000
    240       8.3636      0.00000
    241       8.4213      0.00000
    242       8.5531      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.5003      1.00000
      3      -5.6460      1.00000
      4      -5.6460      1.00000
      5      -5.2272      1.00000
      6      -4.4632      1.00000
      7      -4.4632      1.00000
      8      -3.6526      1.00000
      9      -3.6390      1.00000
     10      -3.6390      1.00000
     11      -3.2157      1.00000
     12      -3.2150      1.00000
     13      -3.2147      1.00000
     14      -3.1891      1.00000
     15      -3.1891      1.00000
     16      -3.0673      1.00000
     17      -3.0651      1.00000
     18      -3.0651      1.00000
     19      -3.0552      1.00000
     20      -3.0552      1.00000
     21      -3.0552      1.00000
     22      -3.0552      1.00000
     23      -2.8688      1.00000
     24      -2.8556      1.00000
     25      -2.8311      1.00000
     26      -2.6766      1.00000
     27      -2.6766      1.00000
     28      -2.6574      1.00000
     29      -2.6188      1.00000
     30      -2.6188      1.00000
     31      -2.5990      1.00000
     32      -2.5990      1.00000
     33      -2.5656      1.00000
     34      -2.5656      1.00000
     35      -2.5074      1.00000
     36      -2.4855      1.00000
     37      -2.4577      1.00000
     38      -2.4577      1.00000
     39      -2.3587      1.00000
     40      -2.2750      1.00000
     41      -2.2750      1.00000
     42      -2.2615      1.00000
     43      -2.1512      1.00000
     44      -2.1275      1.00000
     45      -2.1275      1.00000
     46      -2.1160      1.00000
     47      -2.0125      1.00000
     48      -1.9811      1.00000
     49      -1.9811      1.00000
     50      -1.8961      1.00000
     51      -1.8961      1.00000
     52      -1.8869      1.00000
     53      -1.8868      1.00000
     54      -1.8221      1.00000
     55      -1.7448      1.00000
     56      -1.7126      1.00000
     57      -1.7126      1.00000
     58      -1.6958      1.00000
     59      -1.6958      1.00000
     60      -1.6739      1.00000
     61      -1.5904      1.00000
     62      -1.5892      1.00000
     63      -1.5892      1.00000
     64      -1.5284      1.00000
     65      -1.5039      1.00000
     66      -1.5039      1.00000
     67      -1.4657      1.00000
     68      -1.4657      1.00000
     69      -1.4551      1.00000
     70      -1.4085      1.00000
     71      -1.3641      1.00000
     72      -1.2579      1.00000
     73      -1.2579      1.00000
     74      -1.2500      1.00000
     75      -1.2500      1.00000
     76      -1.2496      1.00000
     77      -1.2336      1.00000
     78      -1.2033      1.00000
     79      -1.2033      1.00000
     80      -1.1968      1.00000
     81      -1.1968      1.00000
     82      -1.1434      1.00000
     83      -1.1434      1.00000
     84      -1.0914      1.00000
     85      -1.0879      1.00000
     86      -1.0879      1.00000
     87      -1.0767      1.00000
     88      -1.0767      1.00000
     89      -1.0562      1.00000
     90      -1.0367      1.00000
     91      -1.0047      1.00000
     92      -1.0039      1.00000
     93      -1.0039      1.00000
     94      -0.9519      1.00000
     95      -0.9450      1.00000
     96      -0.9413      1.00000
     97      -0.9209      1.00000
     98      -0.9209      1.00000
     99      -0.9103      1.00000
    100      -0.9103      1.00000
    101      -0.8952      1.00000
    102      -0.8549      1.00000
    103      -0.8481      1.00000
    104      -0.8451      1.00000
    105      -0.8451      1.00000
    106      -0.8447      1.00000
    107      -0.7984      1.00000
    108      -0.7984      1.00000
    109      -0.7868      1.00000
    110      -0.7182      1.00000
    111      -0.7182      1.00000
    112      -0.7067      1.00000
    113      -0.7067      1.00000
    114      -0.6261      1.00000
    115      -0.5966      1.00000
    116      -0.5841      1.00000
    117      -0.5841      1.00000
    118      -0.5138      1.00000
    119      -0.5137      1.00000
    120      -0.4357      1.00000
    121      -0.4357      1.00000
    122      -0.4160      1.00000
    123      -0.4160      1.00000
    124      -0.4118      1.00000
    125      -0.4077      1.00000
    126      -0.4007      1.00000
    127      -0.4007      1.00000
    128      -0.3968      1.00000
    129      -0.3569      1.00000
    130      -0.3569      1.00000
    131      -0.3339      1.00000
    132      -0.3013      1.00000
    133      -0.2737      1.00000
    134      -0.2634      1.00000
    135      -0.2389      1.00000
    136      -0.2389      1.00000
    137      -0.2049      1.00000
    138      -0.2049      1.00000
    139      -0.1174      1.00000
    140      -0.1174      1.00000
    141      -0.0907      1.00000
    142      -0.0532      0.99999
    143      -0.0068      0.99999
    144      -0.0068      0.99999
    145      -0.0028      0.99999
    146       0.0111      0.99999
    147       0.0111      0.99999
    148       0.0363      0.99999
    149       0.0396      0.99999
    150       0.0397      0.99999
    151       0.0545      0.99998
    152       0.0867      0.99998
    153       0.0867      0.99998
    154       0.1106      0.99997
    155       0.1106      0.99997
    156       0.1325      0.99997
    157       0.1377      0.99996
    158       0.1378      0.99996
    159       0.1946      0.99994
    160       0.1946      0.99994
    161       0.2229      0.99992
    162       0.2675      0.99987
    163       0.3055      0.99981
    164       0.3055      0.99981
    165       0.3371      0.99974
    166       0.3733      0.99962
    167       0.3733      0.99962
    168       0.3918      0.99954
    169       0.4106      0.99945
    170       0.4106      0.99945
    171       0.4221      0.99938
    172       0.4591      0.99910
    173       0.4591      0.99910
    174       0.4608      0.99909
    175       0.4634      0.99906
    176       0.4634      0.99906
    177       0.4692      0.99901
    178       0.4692      0.99901
    179       0.4715      0.99898
    180       0.4715      0.99898
    181       0.4960      0.99870
    182       0.5348      0.99809
    183       0.5348      0.99809
    184       0.5494      0.99779
    185       0.5576      0.99760
    186       0.5692      0.99731
    187       0.5760      0.99712
    188       0.5760      0.99712
    189       0.6155      0.99573
    190       0.6410      0.99450
    191       0.6410      0.99450
    192       0.9122      0.92304
    193       0.9124      0.92292
    194       1.0720      0.70815
    195       1.0720      0.70814
    196       1.3306      0.15456
    197       1.3306      0.15455
    198       1.7892      0.00186
    199       2.0062      0.00021
    200       2.0062      0.00021
    201       2.1913      0.00003
    202       2.5966      0.00000
    203       2.5966      0.00000
    204       2.6538      0.00000
    205       2.6544      0.00000
    206       2.7379      0.00000
    207       2.7379      0.00000
    208       2.7915      0.00000
    209       3.0806      0.00000
    210       3.4147      0.00000
    211       3.7383      0.00000
    212       3.7383      0.00000
    213       4.0516      0.00000
    214       4.2176      0.00000
    215       4.3666      0.00000
    216       4.3721      0.00000
    217       4.6222      0.00000
    218       4.7362      0.00000
    219       4.7363      0.00000
    220       4.8939      0.00000
    221       4.8940      0.00000
    222       5.0741      0.00000
    223       5.8889      0.00000
    224       6.4342      0.00000
    225       6.4659      0.00000
    226       6.7713      0.00000
    227       6.8499      0.00000
    228       7.1674      0.00000
    229       7.1922      0.00000
    230       7.1924      0.00000
    231       7.2228      0.00000
    232       7.3112      0.00000
    233       7.3154      0.00000
    234       7.3169      0.00000
    235       7.9048      0.00000
    236       7.9063      0.00000
    237       7.9380      0.00000
    238       8.0773      0.00000
    239       8.5640      0.00000
    240       8.5668      0.00000
    241       8.5808      0.00000
    242       8.7473      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.2809      1.00000
      3      -6.2809      1.00000
      4      -5.0268      1.00000
      5      -5.0268      1.00000
      6      -4.6851      1.00000
      7      -4.6851      1.00000
      8      -3.6882      1.00000
      9      -3.6882      1.00000
     10      -3.4875      1.00000
     11      -3.4875      1.00000
     12      -3.2661      1.00000
     13      -3.2156      1.00000
     14      -3.2145      1.00000
     15      -3.2139      1.00000
     16      -3.1512      1.00000
     17      -2.9945      1.00000
     18      -2.9945      1.00000
     19      -2.9945      1.00000
     20      -2.9945      1.00000
     21      -2.9404      1.00000
     22      -2.9404      1.00000
     23      -2.8387      1.00000
     24      -2.8387      1.00000
     25      -2.8386      1.00000
     26      -2.8386      1.00000
     27      -2.7577      1.00000
     28      -2.6622      1.00000
     29      -2.6340      1.00000
     30      -2.6340      1.00000
     31      -2.6072      1.00000
     32      -2.5018      1.00000
     33      -2.5018      1.00000
     34      -2.5018      1.00000
     35      -2.5018      1.00000
     36      -2.4450      1.00000
     37      -2.4450      1.00000
     38      -2.4450      1.00000
     39      -2.4450      1.00000
     40      -2.2159      1.00000
     41      -2.2159      1.00000
     42      -2.1830      1.00000
     43      -2.1414      1.00000
     44      -2.1414      1.00000
     45      -2.1414      1.00000
     46      -2.1414      1.00000
     47      -2.0047      1.00000
     48      -2.0047      1.00000
     49      -1.9703      1.00000
     50      -1.9703      1.00000
     51      -1.9703      1.00000
     52      -1.9703      1.00000
     53      -1.8254      1.00000
     54      -1.8254      1.00000
     55      -1.7155      1.00000
     56      -1.7154      1.00000
     57      -1.7028      1.00000
     58      -1.7028      1.00000
     59      -1.6637      1.00000
     60      -1.6637      1.00000
     61      -1.6637      1.00000
     62      -1.6637      1.00000
     63      -1.5471      1.00000
     64      -1.5471      1.00000
     65      -1.4505      1.00000
     66      -1.4262      1.00000
     67      -1.4262      1.00000
     68      -1.4249      1.00000
     69      -1.4249      1.00000
     70      -1.3622      1.00000
     71      -1.3622      1.00000
     72      -1.3622      1.00000
     73      -1.3622      1.00000
     74      -1.3140      1.00000
     75      -1.3140      1.00000
     76      -1.2987      1.00000
     77      -1.2987      1.00000
     78      -1.2418      1.00000
     79      -1.2390      1.00000
     80      -1.2390      1.00000
     81      -1.2390      1.00000
     82      -1.2390      1.00000
     83      -1.1275      1.00000
     84      -1.1275      1.00000
     85      -1.0988      1.00000
     86      -1.0988      1.00000
     87      -1.0655      1.00000
     88      -1.0655      1.00000
     89      -1.0446      1.00000
     90      -1.0446      1.00000
     91      -1.0209      1.00000
     92      -0.9670      1.00000
     93      -0.9670      1.00000
     94      -0.9670      1.00000
     95      -0.9670      1.00000
     96      -0.9069      1.00000
     97      -0.9069      1.00000
     98      -0.8328      1.00000
     99      -0.8269      1.00000
    100      -0.8269      1.00000
    101      -0.8269      1.00000
    102      -0.8269      1.00000
    103      -0.8239      1.00000
    104      -0.8239      1.00000
    105      -0.7722      1.00000
    106      -0.7722      1.00000
    107      -0.7504      1.00000
    108      -0.7504      1.00000
    109      -0.6547      1.00000
    110      -0.6547      1.00000
    111      -0.6184      1.00000
    112      -0.6184      1.00000
    113      -0.6183      1.00000
    114      -0.6183      1.00000
    115      -0.5953      1.00000
    116      -0.5953      1.00000
    117      -0.5218      1.00000
    118      -0.5217      1.00000
    119      -0.5154      1.00000
    120      -0.5154      1.00000
    121      -0.5154      1.00000
    122      -0.5154      1.00000
    123      -0.4619      1.00000
    124      -0.4553      1.00000
    125      -0.4478      1.00000
    126      -0.4477      1.00000
    127      -0.4443      1.00000
    128      -0.4443      1.00000
    129      -0.3871      1.00000
    130      -0.3871      1.00000
    131      -0.3621      1.00000
    132      -0.3619      1.00000
    133      -0.3332      1.00000
    134      -0.3332      1.00000
    135      -0.3332      1.00000
    136      -0.3332      1.00000
    137      -0.2107      1.00000
    138      -0.2107      1.00000
    139      -0.1273      1.00000
    140      -0.1273      1.00000
    141      -0.0907      1.00000
    142      -0.0906      1.00000
    143       0.0255      0.99999
    144       0.0255      0.99999
    145       0.0255      0.99999
    146       0.0255      0.99999
    147       0.0465      0.99999
    148       0.0465      0.99999
    149       0.0912      0.99998
    150       0.0912      0.99998
    151       0.0912      0.99998
    152       0.0912      0.99998
    153       0.1305      0.99997
    154       0.1305      0.99997
    155       0.1773      0.99995
    156       0.1773      0.99995
    157       0.1906      0.99994
    158       0.1930      0.99994
    159       0.1930      0.99994
    160       0.1930      0.99994
    161       0.1931      0.99994
    162       0.1978      0.99993
    163       0.2852      0.99984
    164       0.2852      0.99984
    165       0.3717      0.99963
    166       0.3717      0.99963
    167       0.3993      0.99951
    168       0.3993      0.99951
    169       0.4021      0.99949
    170       0.4021      0.99949
    171       0.4021      0.99949
    172       0.4021      0.99949
    173       0.4235      0.99937
    174       0.4458      0.99921
    175       0.4458      0.99921
    176       0.4513      0.99917
    177       0.4513      0.99917
    178       0.5143      0.99844
    179       0.5337      0.99811
    180       0.5337      0.99811
    181       0.5337      0.99811
    182       0.5337      0.99811
    183       0.5405      0.99798
    184       0.5477      0.99783
    185       0.5477      0.99783
    186       0.5583      0.99758
    187       0.5584      0.99758
    188       0.5951      0.99651
    189       0.6195      0.99555
    190       0.6195      0.99555
    191       0.6195      0.99555
    192       0.6195      0.99555
    193       0.7415      0.98510
    194       0.7475      0.98420
    195       1.5073      0.03027
    196       1.5074      0.03025
    197       1.8138      0.00145
    198       2.0227      0.00018
    199       2.0231      0.00018
    200       2.1517      0.00005
    201       2.1517      0.00005
    202       2.1517      0.00005
    203       2.1517      0.00005
    204       2.7432      0.00000
    205       2.7432      0.00000
    206       2.7432      0.00000
    207       2.7432      0.00000
    208       2.9688      0.00000
    209       3.4336      0.00000
    210       3.4378      0.00000
    211       3.6079      0.00000
    212       3.6096      0.00000
    213       3.6097      0.00000
    214       3.7270      0.00000
    215       4.1044      0.00000
    216       4.1044      0.00000
    217       4.1044      0.00000
    218       4.1044      0.00000
    219       5.6954      0.00000
    220       5.7013      0.00000
    221       6.0059      0.00000
    222       6.0090      0.00000
    223       6.0090      0.00000
    224       6.0091      0.00000
    225       6.0124      0.00000
    226       6.2707      0.00000
    227       6.6391      0.00000
    228       6.6595      0.00000
    229       7.0187      0.00000
    230       7.6389      0.00000
    231       7.6580      0.00000
    232       7.7874      0.00000
    233       7.7881      0.00000
    234       7.7882      0.00000
    235       7.7882      0.00000
    236       7.9008      0.00000
    237       8.0132      0.00000
    238       8.1730      0.00000
    239       8.2213      0.00000
    240       8.3630      0.00000
    241       8.4213      0.00000
    242       8.5533      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8382      1.00000
      2      -7.2199      1.00000
      3      -5.8985      1.00000
      4      -4.1633      1.00000
      5      -4.0634      1.00000
      6      -4.0634      1.00000
      7      -4.0634      1.00000
      8      -4.0634      1.00000
      9      -4.0634      1.00000
     10      -4.0634      1.00000
     11      -3.2505      1.00000
     12      -3.2505      1.00000
     13      -3.2505      1.00000
     14      -3.2505      1.00000
     15      -3.2505      1.00000
     16      -3.2505      1.00000
     17      -3.2160      1.00000
     18      -3.2151      1.00000
     19      -3.2151      1.00000
     20      -3.1884      1.00000
     21      -2.4252      1.00000
     22      -2.4252      1.00000
     23      -2.4252      1.00000
     24      -2.4252      1.00000
     25      -2.4252      1.00000
     26      -2.4252      1.00000
     27      -1.9178      1.00000
     28      -1.9178      1.00000
     29      -1.9178      1.00000
     30      -1.9178      1.00000
     31      -1.9178      1.00000
     32      -1.9178      1.00000
     33      -1.7519      1.00000
     34      -1.7519      1.00000
     35      -1.7347      1.00000
     36      -1.7347      1.00000
     37      -1.7347      1.00000
     38      -1.7347      1.00000
     39      -1.6991      1.00000
     40      -1.6991      1.00000
     41      -1.6991      1.00000
     42      -1.6991      1.00000
     43      -1.6991      1.00000
     44      -1.6991      1.00000
     45      -1.6907      1.00000
     46      -1.6907      1.00000
     47      -1.6907      1.00000
     48      -1.6907      1.00000
     49      -1.4200      1.00000
     50      -1.4200      1.00000
     51      -1.3621      1.00000
     52      -1.3621      1.00000
     53      -1.3621      1.00000
     54      -1.3621      1.00000
     55      -1.3621      1.00000
     56      -1.3621      1.00000
     57      -1.2632      1.00000
     58      -1.2632      1.00000
     59      -0.9697      1.00000
     60      -0.9696      1.00000
     61      -0.9696      1.00000
     62      -0.9696      1.00000
     63      -0.9696      1.00000
     64      -0.9696      1.00000
     65      -0.7869      1.00000
     66      -0.7869      1.00000
     67      -0.7869      1.00000
     68      -0.7869      1.00000
     69      -0.6765      1.00000
     70      -0.6765      1.00000
     71      -0.6765      1.00000
     72      -0.6765      1.00000
     73      -0.6765      1.00000
     74      -0.6765      1.00000
     75      -0.6475      1.00000
     76      -0.5391      1.00000
     77      -0.4501      1.00000
     78      -0.4501      1.00000
     79      -0.3674      1.00000
     80      -0.3674      1.00000
     81      -0.3674      1.00000
     82      -0.3674      1.00000
     83      -0.3674      1.00000
     84      -0.3674      1.00000
     85      -0.3499      1.00000
     86      -0.3499      1.00000
     87      -0.3465      1.00000
     88      -0.3465      1.00000
     89      -0.3465      1.00000
     90      -0.3465      1.00000
     91      -0.3007      1.00000
     92      -0.2793      1.00000
     93      -0.2793      1.00000
     94      -0.2793      1.00000
     95      -0.2793      1.00000
     96      -0.2032      1.00000
     97      -0.2032      1.00000
     98      -0.2032      1.00000
     99      -0.2032      1.00000
    100      -0.2032      1.00000
    101      -0.2031      1.00000
    102      -0.2015      1.00000
    103      -0.2015      1.00000
    104      -0.2015      1.00000
    105      -0.2015      1.00000
    106      -0.2015      1.00000
    107      -0.2015      1.00000
    108      -0.1842      1.00000
    109      -0.1842      1.00000
    110      -0.1107      1.00000
    111      -0.1107      1.00000
    112       0.0148      0.99999
    113       0.0148      0.99999
    114       0.0148      0.99999
    115       0.0149      0.99999
    116       0.0149      0.99999
    117       0.0149      0.99999
    118       0.1969      0.99993
    119       0.1969      0.99993
    120       0.1969      0.99993
    121       0.1970      0.99993
    122       0.1970      0.99993
    123       0.1970      0.99993
    124       0.2752      0.99986
    125       0.2752      0.99986
    126       0.2752      0.99986
    127       0.2752      0.99986
    128       0.2752      0.99986
    129       0.2752      0.99986
    130       0.3678      0.99964
    131       0.3678      0.99964
    132       0.5843      0.99687
    133       0.5843      0.99687
    134       0.5869      0.99679
    135       0.5869      0.99679
    136       0.5869      0.99679
    137       0.5869      0.99679
    138       0.7120      0.98886
    139       0.7120      0.98886
    140       0.7120      0.98886
    141       0.7120      0.98886
    142       0.7120      0.98886
    143       0.7120      0.98886
    144       0.7386      0.98552
    145       0.7386      0.98552
    146       0.7673      0.98079
    147       0.8658      0.95020
    148       0.8658      0.95019
    149       0.8658      0.95019
    150       0.8658      0.95018
    151       0.8658      0.95018
    152       0.8658      0.95017
    153       0.9439      0.89732
    154       0.9439      0.89732
    155       0.9439      0.89732
    156       0.9439      0.89732
    157       0.9439      0.89732
    158       0.9439      0.89732
    159       0.9874      0.84969
    160       0.9875      0.84962
    161       0.9875      0.84962
    162       0.9875      0.84957
    163       0.9875      0.84957
    164       0.9875      0.84953
    165       1.0557      0.74071
    166       1.0557      0.74070
    167       1.0557      0.74070
    168       1.0557      0.74069
    169       1.0557      0.74069
    170       1.0557      0.74068
    171       1.0798      0.69186
    172       1.0798      0.69185
    173       1.1020      0.64251
    174       1.1020      0.64250
    175       1.1020      0.64250
    176       1.1020      0.64249
    177       1.1020      0.64249
    178       1.1020      0.64249
    179       1.1054      0.63474
    180       1.1054      0.63473
    181       1.1542      0.51609
    182       1.1542      0.51608
    183       1.1542      0.51608
    184       1.1542      0.51608
    185       1.1542      0.51607
    186       1.1542      0.51607
    187       1.2198      0.35632
    188       1.2198      0.35632
    189       1.2227      0.34971
    190       1.2227      0.34971
    191       1.2227      0.34970
    192       1.2227      0.34970
    193       1.3136      0.17804
    194       1.3136      0.17804
    195       1.3728      0.10698
    196       1.3728      0.10698
    197       1.3728      0.10698
    198       1.3728      0.10697
    199       1.3728      0.10697
    200       1.3728      0.10697
    201       1.4807      0.03915
    202       2.1906      0.00003
    203       2.1908      0.00003
    204       2.1908      0.00003
    205       2.1910      0.00003
    206       2.1910      0.00003
    207       2.1911      0.00003
    208       4.4070      0.00000
    209       4.4073      0.00000
    210       4.4073      0.00000
    211       4.4081      0.00000
    212       4.4081      0.00000
    213       4.4084      0.00000
    214       5.1837      0.00000
    215       5.9692      0.00000
    216       6.1230      0.00000
    217       6.1230      0.00000
    218       6.3561      0.00000
    219       6.3561      0.00000
    220       6.3561      0.00000
    221       6.3561      0.00000
    222       6.7086      0.00000
    223       6.7274      0.00000
    224       6.7274      0.00000
    225       6.7297      0.00000
    226       6.7297      0.00000
    227       6.7361      0.00000
    228       7.0966      0.00000
    229       7.0966      0.00000
    230       7.0966      0.00000
    231       7.0966      0.00000
    232       7.2883      0.00000
    233       8.1076      0.00000
    234       8.1076      0.00000
    235       8.1087      0.00000
    236       8.1090      0.00000
    237       8.3985      0.00000
    238       8.6070      0.00000
    239       8.9587      0.00000
    240       8.9591      0.00000
    241       8.9591      0.00000
    242       8.9592      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8379      1.00000
      2      -6.9878      1.00000
      3      -5.6766      1.00000
      4      -5.2708      1.00000
      5      -4.5204      1.00000
      6      -4.5204      1.00000
      7      -4.1234      1.00000
      8      -3.9563      1.00000
      9      -3.5225      1.00000
     10      -3.5225      1.00000
     11      -3.3935      1.00000
     12      -3.3935      1.00000
     13      -3.2159      1.00000
     14      -3.2155      1.00000
     15      -3.2147      1.00000
     16      -3.1219      1.00000
     17      -3.0111      1.00000
     18      -2.8620      1.00000
     19      -2.8620      1.00000
     20      -2.8246      1.00000
     21      -2.7217      1.00000
     22      -2.4193      1.00000
     23      -2.4193      1.00000
     24      -2.3670      1.00000
     25      -2.3145      1.00000
     26      -2.3145      1.00000
     27      -2.0962      1.00000
     28      -2.0962      1.00000
     29      -2.0617      1.00000
     30      -2.0484      1.00000
     31      -2.0484      1.00000
     32      -2.0250      1.00000
     33      -1.9334      1.00000
     34      -1.9159      1.00000
     35      -1.9159      1.00000
     36      -1.8291      1.00000
     37      -1.8291      1.00000
     38      -1.8033      1.00000
     39      -1.8033      1.00000
     40      -1.7285      1.00000
     41      -1.7285      1.00000
     42      -1.6765      1.00000
     43      -1.6765      1.00000
     44      -1.5550      1.00000
     45      -1.5463      1.00000
     46      -1.5463      1.00000
     47      -1.5054      1.00000
     48      -1.5054      1.00000
     49      -1.4374      1.00000
     50      -1.4374      1.00000
     51      -1.4331      1.00000
     52      -1.3558      1.00000
     53      -1.3558      1.00000
     54      -1.2475      1.00000
     55      -1.2474      1.00000
     56      -1.2285      1.00000
     57      -1.2285      1.00000
     58      -1.1005      1.00000
     59      -1.0746      1.00000
     60      -1.0746      1.00000
     61      -1.0231      1.00000
     62      -1.0231      1.00000
     63      -0.9976      1.00000
     64      -0.9498      1.00000
     65      -0.8426      1.00000
     66      -0.8426      1.00000
     67      -0.7811      1.00000
     68      -0.7811      1.00000
     69      -0.7760      1.00000
     70      -0.7760      1.00000
     71      -0.7685      1.00000
     72      -0.6599      1.00000
     73      -0.6589      1.00000
     74      -0.6400      1.00000
     75      -0.6400      1.00000
     76      -0.5537      1.00000
     77      -0.5443      1.00000
     78      -0.4925      1.00000
     79      -0.4815      1.00000
     80      -0.4815      1.00000
     81      -0.4290      1.00000
     82      -0.4290      1.00000
     83      -0.4195      1.00000
     84      -0.4195      1.00000
     85      -0.3866      1.00000
     86      -0.3801      1.00000
     87      -0.3543      1.00000
     88      -0.3535      1.00000
     89      -0.3535      1.00000
     90      -0.3394      1.00000
     91      -0.3272      1.00000
     92      -0.3272      1.00000
     93      -0.3169      1.00000
     94      -0.3169      1.00000
     95      -0.3108      1.00000
     96      -0.2917      1.00000
     97      -0.2767      1.00000
     98      -0.2627      1.00000
     99      -0.2627      1.00000
    100      -0.2609      1.00000
    101      -0.2136      1.00000
    102      -0.2136      1.00000
    103      -0.2100      1.00000
    104      -0.2100      1.00000
    105      -0.1810      1.00000
    106      -0.1497      1.00000
    107      -0.1497      1.00000
    108      -0.1338      1.00000
    109      -0.1338      1.00000
    110      -0.1186      1.00000
    111      -0.1054      1.00000
    112      -0.1025      1.00000
    113      -0.1010      1.00000
    114      -0.0268      0.99999
    115      -0.0268      0.99999
    116      -0.0201      0.99999
    117       0.0054      0.99999
    118       0.1130      0.99997
    119       0.1130      0.99997
    120       0.2066      0.99993
    121       0.2066      0.99993
    122       0.2120      0.99992
    123       0.2472      0.99989
    124       0.2810      0.99985
    125       0.2810      0.99985
    126       0.3083      0.99980
    127       0.3083      0.99980
    128       0.3763      0.99961
    129       0.3993      0.99951
    130       0.3993      0.99951
    131       0.4120      0.99944
    132       0.4239      0.99937
    133       0.4612      0.99908
    134       0.4612      0.99908
    135       0.5006      0.99864
    136       0.5309      0.99816
    137       0.5731      0.99720
    138       0.6143      0.99578
    139       0.6143      0.99578
    140       0.6153      0.99574
    141       0.6153      0.99574
    142       0.6623      0.99320
    143       0.6900      0.99105
    144       0.6988      0.99022
    145       0.6988      0.99022
    146       0.7226      0.98764
    147       0.7296      0.98676
    148       0.7473      0.98423
    149       0.7793      0.97841
    150       0.7793      0.97841
    151       0.8139      0.96975
    152       0.8139      0.96975
    153       0.8364      0.96239
    154       0.8722      0.94705
    155       0.9005      0.93093
    156       0.9005      0.93093
    157       0.9069      0.92669
    158       0.9125      0.92286
    159       0.9125      0.92286
    160       0.9596      0.88184
    161       0.9855      0.85219
    162       0.9855      0.85218
    163       1.0048      0.82609
    164       1.0048      0.82609
    165       1.0776      0.69651
    166       1.0776      0.69651
    167       1.0810      0.68913
    168       1.0810      0.68912
    169       1.0896      0.67057
    170       1.1039      0.63813
    171       1.1517      0.52234
    172       1.1517      0.52234
    173       1.1663      0.48577
    174       1.1663      0.48577
    175       1.1790      0.45417
    176       1.2027      0.39637
    177       1.2027      0.39636
    178       1.2328      0.32714
    179       1.2405      0.31028
    180       1.2405      0.31028
    181       1.2663      0.25792
    182       1.2663      0.25792
    183       1.2967      0.20407
    184       1.2967      0.20407
    185       1.3077      0.18683
    186       1.3188      0.17055
    187       1.3463      0.13509
    188       1.3527      0.12778
    189       1.3710      0.10877
    190       1.3710      0.10877
    191       1.3950      0.08756
    192       1.3950      0.08756
    193       1.4272      0.06504
    194       1.4742      0.04167
    195       1.6109      0.01096
    196       1.6109      0.01096
    197       1.6223      0.00979
    198       1.6294      0.00912
    199       1.8190      0.00138
    200       1.8190      0.00138
    201       1.9596      0.00034
    202       2.0421      0.00015
    203       2.0421      0.00015
    204       2.4100      0.00000
    205       2.9109      0.00000
    206       2.9110      0.00000
    207       3.0566      0.00000
    208       3.3345      0.00000
    209       4.0180      0.00000
    210       4.0180      0.00000
    211       4.2399      0.00000
    212       4.2399      0.00000
    213       4.9324      0.00000
    214       4.9324      0.00000
    215       5.0881      0.00000
    216       5.1252      0.00000
    217       5.1562      0.00000
    218       5.1563      0.00000
    219       5.4251      0.00000
    220       6.0289      0.00000
    221       6.0289      0.00000
    222       6.0775      0.00000
    223       6.0819      0.00000
    224       6.1516      0.00000
    225       6.7696      0.00000
    226       6.7696      0.00000
    227       7.2073      0.00000
    228       7.4912      0.00000
    229       7.5848      0.00000
    230       7.7098      0.00000
    231       7.7358      0.00000
    232       7.7427      0.00000
    233       8.0050      0.00000
    234       8.1200      0.00000
    235       8.1203      0.00000
    236       8.1937      0.00000
    237       8.6789      0.00000
    238       8.6872      0.00000
    239       8.7691      0.00000
    240       8.7715      0.00000
    241       8.7789      0.00000
    242       9.1160      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.3123      1.00000
      3      -6.3123      1.00000
      4      -5.0425      1.00000
      5      -5.0425      1.00000
      6      -4.6810      1.00000
      7      -4.6810      1.00000
      8      -3.6197      1.00000
      9      -3.6197      1.00000
     10      -3.3906      1.00000
     11      -3.3906      1.00000
     12      -3.2157      1.00000
     13      -3.2145      1.00000
     14      -3.2139      1.00000
     15      -2.8221      1.00000
     16      -2.7508      1.00000
     17      -2.6668      1.00000
     18      -2.6668      1.00000
     19      -2.6668      1.00000
     20      -2.6668      1.00000
     21      -2.5392      1.00000
     22      -2.5392      1.00000
     23      -2.4482      1.00000
     24      -2.4482      1.00000
     25      -2.4482      1.00000
     26      -2.4482      1.00000
     27      -2.3859      1.00000
     28      -2.3859      1.00000
     29      -2.2174      1.00000
     30      -2.1993      1.00000
     31      -2.0821      1.00000
     32      -2.0821      1.00000
     33      -2.0821      1.00000
     34      -2.0821      1.00000
     35      -2.0693      1.00000
     36      -1.8240      1.00000
     37      -1.8240      1.00000
     38      -1.8240      1.00000
     39      -1.8240      1.00000
     40      -1.6796      1.00000
     41      -1.6796      1.00000
     42      -1.6287      1.00000
     43      -1.6287      1.00000
     44      -1.6287      1.00000
     45      -1.6287      1.00000
     46      -1.6252      1.00000
     47      -1.3745      1.00000
     48      -1.3745      1.00000
     49      -1.3745      1.00000
     50      -1.3745      1.00000
     51      -1.3581      1.00000
     52      -1.3581      1.00000
     53      -1.1782      1.00000
     54      -1.1782      1.00000
     55      -1.1694      1.00000
     56      -1.1694      1.00000
     57      -1.1544      1.00000
     58      -1.1544      1.00000
     59      -1.1544      1.00000
     60      -1.1544      1.00000
     61      -1.0877      1.00000
     62      -1.0877      1.00000
     63      -0.9444      1.00000
     64      -0.8574      1.00000
     65      -0.8574      1.00000
     66      -0.8110      1.00000
     67      -0.8110      1.00000
     68      -0.8085      1.00000
     69      -0.8085      1.00000
     70      -0.7708      1.00000
     71      -0.7708      1.00000
     72      -0.7305      1.00000
     73      -0.7305      1.00000
     74      -0.7305      1.00000
     75      -0.7305      1.00000
     76      -0.6963      1.00000
     77      -0.6963      1.00000
     78      -0.6253      1.00000
     79      -0.6253      1.00000
     80      -0.6253      1.00000
     81      -0.6253      1.00000
     82      -0.5938      1.00000
     83      -0.4602      1.00000
     84      -0.4602      1.00000
     85      -0.4468      1.00000
     86      -0.4468      1.00000
     87      -0.4464      1.00000
     88      -0.4464      1.00000
     89      -0.3746      1.00000
     90      -0.3746      1.00000
     91      -0.3451      1.00000
     92      -0.3451      1.00000
     93      -0.3451      1.00000
     94      -0.3451      1.00000
     95      -0.3256      1.00000
     96      -0.2599      1.00000
     97      -0.1997      1.00000
     98      -0.1997      1.00000
     99      -0.1997      1.00000
    100      -0.1997      1.00000
    101      -0.1270      1.00000
    102      -0.1270      1.00000
    103      -0.1247      1.00000
    104      -0.1247      1.00000
    105      -0.0904      1.00000
    106      -0.0904      1.00000
    107      -0.0533      0.99999
    108      -0.0533      0.99999
    109      -0.0412      0.99999
    110      -0.0411      0.99999
    111      -0.0411      0.99999
    112      -0.0411      0.99999
    113      -0.0149      0.99999
    114      -0.0149      0.99999
    115       0.0726      0.99998
    116       0.0726      0.99998
    117       0.0726      0.99998
    118       0.0726      0.99998
    119       0.1147      0.99997
    120       0.1147      0.99997
    121       0.1337      0.99997
    122       0.1427      0.99996
    123       0.1428      0.99996
    124       0.2280      0.99991
    125       0.2280      0.99991
    126       0.2312      0.99991
    127       0.2505      0.99989
    128       0.2508      0.99989
    129       0.2746      0.99986
    130       0.2746      0.99986
    131       0.3108      0.99980
    132       0.3108      0.99980
    133       0.3108      0.99980
    134       0.3108      0.99980
    135       0.3400      0.99973
    136       0.3400      0.99973
    137       0.4974      0.99868
    138       0.4974      0.99868
    139       0.5588      0.99757
    140       0.5588      0.99757
    141       0.5828      0.99692
    142       0.5830      0.99691
    143       0.7099      0.98910
    144       0.7099      0.98910
    145       0.7099      0.98909
    146       0.7099      0.98909
    147       0.7502      0.98378
    148       0.7502      0.98377
    149       0.7859      0.97697
    150       0.7859      0.97697
    151       0.8486      0.95771
    152       0.8486      0.95771
    153       0.8486      0.95771
    154       0.8486      0.95771
    155       0.8921      0.93618
    156       0.9124      0.92290
    157       0.9272      0.91172
    158       0.9272      0.91172
    159       0.9272      0.91172
    160       0.9272      0.91171
    161       0.9640      0.87725
    162       0.9640      0.87725
    163       0.9955      0.83914
    164       0.9955      0.83913
    165       1.0980      0.65178
    166       1.0980      0.65177
    167       1.1114      0.62075
    168       1.1114      0.62074
    169       1.1568      0.50958
    170       1.1729      0.46929
    171       1.1729      0.46929
    172       1.1891      0.42936
    173       1.1891      0.42935
    174       1.1891      0.42933
    175       1.1891      0.42932
    176       1.2061      0.38821
    177       1.2063      0.38775
    178       1.2273      0.33936
    179       1.2556      0.27897
    180       1.2556      0.27897
    181       1.3312      0.15376
    182       1.3312      0.15376
    183       1.3382      0.14489
    184       1.3382      0.14488
    185       1.3382      0.14488
    186       1.3382      0.14487
    187       1.3395      0.14319
    188       1.4274      0.06488
    189       1.4623      0.04668
    190       1.4623      0.04667
    191       1.4623      0.04667
    192       1.4623      0.04667
    193       1.5486      0.02025
    194       1.5681      0.01671
    195       1.9940      0.00024
    196       2.0401      0.00015
    197       2.0402      0.00015
    198       2.4130      0.00000
    199       2.4134      0.00000
    200       2.6812      0.00000
    201       2.6812      0.00000
    202       2.6812      0.00000
    203       2.6812      0.00000
    204       3.1446      0.00000
    205       3.1446      0.00000
    206       3.1446      0.00000
    207       3.1446      0.00000
    208       3.2190      0.00000
    209       3.6428      0.00000
    210       3.6472      0.00000
    211       3.8346      0.00000
    212       3.8593      0.00000
    213       3.9021      0.00000
    214       3.9022      0.00000
    215       4.3361      0.00000
    216       4.3362      0.00000
    217       4.3362      0.00000
    218       4.3362      0.00000
    219       5.8556      0.00000
    220       5.8642      0.00000
    221       6.0121      0.00000
    222       6.1755      0.00000
    223       6.1756      0.00000
    224       6.1756      0.00000
    225       6.1757      0.00000
    226       6.2668      0.00000
    227       6.6824      0.00000
    228       6.7042      0.00000
    229       7.3754      0.00000
    230       7.6457      0.00000
    231       7.8979      0.00000
    232       7.9567      0.00000
    233       8.0413      0.00000
    234       8.0448      0.00000
    235       8.0451      0.00000
    236       8.0452      0.00000
    237       8.1199      0.00000
    238       8.5854      0.00000
    239       8.7352      0.00000
    240       8.7385      0.00000
    241       8.7406      0.00000
    242       8.7417      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8379      1.00000
      2      -6.9878      1.00000
      3      -5.6766      1.00000
      4      -5.2708      1.00000
      5      -4.5204      1.00000
      6      -4.5204      1.00000
      7      -4.1234      1.00000
      8      -3.9563      1.00000
      9      -3.5225      1.00000
     10      -3.5225      1.00000
     11      -3.3935      1.00000
     12      -3.3935      1.00000
     13      -3.2159      1.00000
     14      -3.2155      1.00000
     15      -3.2147      1.00000
     16      -3.1219      1.00000
     17      -3.0111      1.00000
     18      -2.8620      1.00000
     19      -2.8620      1.00000
     20      -2.8246      1.00000
     21      -2.7217      1.00000
     22      -2.4193      1.00000
     23      -2.4193      1.00000
     24      -2.3670      1.00000
     25      -2.3145      1.00000
     26      -2.3145      1.00000
     27      -2.0962      1.00000
     28      -2.0962      1.00000
     29      -2.0617      1.00000
     30      -2.0484      1.00000
     31      -2.0484      1.00000
     32      -2.0250      1.00000
     33      -1.9334      1.00000
     34      -1.9159      1.00000
     35      -1.9159      1.00000
     36      -1.8291      1.00000
     37      -1.8291      1.00000
     38      -1.8033      1.00000
     39      -1.8033      1.00000
     40      -1.7285      1.00000
     41      -1.7285      1.00000
     42      -1.6765      1.00000
     43      -1.6765      1.00000
     44      -1.5550      1.00000
     45      -1.5463      1.00000
     46      -1.5463      1.00000
     47      -1.5054      1.00000
     48      -1.5054      1.00000
     49      -1.4374      1.00000
     50      -1.4374      1.00000
     51      -1.4331      1.00000
     52      -1.3558      1.00000
     53      -1.3558      1.00000
     54      -1.2475      1.00000
     55      -1.2474      1.00000
     56      -1.2285      1.00000
     57      -1.2285      1.00000
     58      -1.1005      1.00000
     59      -1.0746      1.00000
     60      -1.0746      1.00000
     61      -1.0231      1.00000
     62      -1.0231      1.00000
     63      -0.9976      1.00000
     64      -0.9498      1.00000
     65      -0.8426      1.00000
     66      -0.8426      1.00000
     67      -0.7811      1.00000
     68      -0.7811      1.00000
     69      -0.7760      1.00000
     70      -0.7760      1.00000
     71      -0.7685      1.00000
     72      -0.6599      1.00000
     73      -0.6589      1.00000
     74      -0.6400      1.00000
     75      -0.6400      1.00000
     76      -0.5537      1.00000
     77      -0.5443      1.00000
     78      -0.4925      1.00000
     79      -0.4815      1.00000
     80      -0.4815      1.00000
     81      -0.4290      1.00000
     82      -0.4290      1.00000
     83      -0.4195      1.00000
     84      -0.4195      1.00000
     85      -0.3866      1.00000
     86      -0.3801      1.00000
     87      -0.3543      1.00000
     88      -0.3535      1.00000
     89      -0.3535      1.00000
     90      -0.3394      1.00000
     91      -0.3272      1.00000
     92      -0.3272      1.00000
     93      -0.3169      1.00000
     94      -0.3169      1.00000
     95      -0.3108      1.00000
     96      -0.2917      1.00000
     97      -0.2767      1.00000
     98      -0.2627      1.00000
     99      -0.2627      1.00000
    100      -0.2609      1.00000
    101      -0.2136      1.00000
    102      -0.2136      1.00000
    103      -0.2100      1.00000
    104      -0.2100      1.00000
    105      -0.1810      1.00000
    106      -0.1497      1.00000
    107      -0.1497      1.00000
    108      -0.1338      1.00000
    109      -0.1338      1.00000
    110      -0.1186      1.00000
    111      -0.1054      1.00000
    112      -0.1025      1.00000
    113      -0.1010      1.00000
    114      -0.0268      0.99999
    115      -0.0268      0.99999
    116      -0.0201      0.99999
    117       0.0054      0.99999
    118       0.1130      0.99997
    119       0.1130      0.99997
    120       0.2066      0.99993
    121       0.2066      0.99993
    122       0.2120      0.99992
    123       0.2472      0.99989
    124       0.2810      0.99985
    125       0.2810      0.99985
    126       0.3083      0.99980
    127       0.3083      0.99980
    128       0.3763      0.99961
    129       0.3993      0.99951
    130       0.3993      0.99951
    131       0.4120      0.99944
    132       0.4239      0.99937
    133       0.4612      0.99908
    134       0.4612      0.99908
    135       0.5006      0.99864
    136       0.5309      0.99816
    137       0.5731      0.99720
    138       0.6143      0.99578
    139       0.6143      0.99578
    140       0.6153      0.99574
    141       0.6153      0.99574
    142       0.6623      0.99320
    143       0.6900      0.99105
    144       0.6988      0.99022
    145       0.6988      0.99022
    146       0.7226      0.98764
    147       0.7296      0.98676
    148       0.7473      0.98423
    149       0.7793      0.97841
    150       0.7793      0.97841
    151       0.8139      0.96975
    152       0.8139      0.96975
    153       0.8364      0.96239
    154       0.8722      0.94705
    155       0.9005      0.93093
    156       0.9005      0.93093
    157       0.9069      0.92669
    158       0.9125      0.92286
    159       0.9125      0.92286
    160       0.9596      0.88184
    161       0.9855      0.85219
    162       0.9855      0.85218
    163       1.0048      0.82609
    164       1.0048      0.82609
    165       1.0776      0.69651
    166       1.0776      0.69651
    167       1.0810      0.68913
    168       1.0810      0.68913
    169       1.0896      0.67057
    170       1.1039      0.63813
    171       1.1517      0.52234
    172       1.1517      0.52234
    173       1.1663      0.48578
    174       1.1663      0.48577
    175       1.1790      0.45417
    176       1.2027      0.39637
    177       1.2027      0.39636
    178       1.2328      0.32714
    179       1.2405      0.31028
    180       1.2405      0.31028
    181       1.2663      0.25792
    182       1.2663      0.25792
    183       1.2967      0.20407
    184       1.2967      0.20407
    185       1.3077      0.18683
    186       1.3188      0.17055
    187       1.3463      0.13509
    188       1.3527      0.12778
    189       1.3710      0.10877
    190       1.3710      0.10877
    191       1.3950      0.08756
    192       1.3950      0.08756
    193       1.4272      0.06504
    194       1.4742      0.04167
    195       1.6109      0.01096
    196       1.6109      0.01096
    197       1.6223      0.00979
    198       1.6294      0.00912
    199       1.8190      0.00138
    200       1.8190      0.00138
    201       1.9596      0.00034
    202       2.0421      0.00015
    203       2.0421      0.00015
    204       2.4100      0.00000
    205       2.9109      0.00000
    206       2.9110      0.00000
    207       3.0566      0.00000
    208       3.3345      0.00000
    209       4.0180      0.00000
    210       4.0180      0.00000
    211       4.2399      0.00000
    212       4.2399      0.00000
    213       4.9324      0.00000
    214       4.9324      0.00000
    215       5.0881      0.00000
    216       5.1252      0.00000
    217       5.1562      0.00000
    218       5.1563      0.00000
    219       5.4251      0.00000
    220       6.0289      0.00000
    221       6.0289      0.00000
    222       6.0775      0.00000
    223       6.0819      0.00000
    224       6.1516      0.00000
    225       6.7696      0.00000
    226       6.7696      0.00000
    227       7.2073      0.00000
    228       7.4912      0.00000
    229       7.5848      0.00000
    230       7.7098      0.00000
    231       7.7358      0.00000
    232       7.7427      0.00000
    233       7.9969      0.00000
    234       8.1202      0.00000
    235       8.1203      0.00000
    236       8.2005      0.00000
    237       8.6790      0.00000
    238       8.6840      0.00000
    239       8.7692      0.00000
    240       8.7695      0.00000
    241       8.7873      0.00000
    242       9.1158      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.5334      1.00000
      3      -5.6694      1.00000
      4      -5.6694      1.00000
      5      -5.2474      1.00000
      6      -4.4591      1.00000
      7      -4.4591      1.00000
      8      -3.5667      1.00000
      9      -3.5419      1.00000
     10      -3.5419      1.00000
     11      -3.2158      1.00000
     12      -3.2150      1.00000
     13      -3.2147      1.00000
     14      -2.9179      1.00000
     15      -2.9179      1.00000
     16      -2.8229      1.00000
     17      -2.8229      1.00000
     18      -2.7753      1.00000
     19      -2.7753      1.00000
     20      -2.6822      1.00000
     21      -2.6688      1.00000
     22      -2.6688      1.00000
     23      -2.6003      1.00000
     24      -2.4107      1.00000
     25      -2.3969      1.00000
     26      -2.2625      1.00000
     27      -2.2077      1.00000
     28      -2.2077      1.00000
     29      -2.1738      1.00000
     30      -2.1738      1.00000
     31      -2.1497      1.00000
     32      -2.1497      1.00000
     33      -2.0480      1.00000
     34      -2.0479      1.00000
     35      -2.0479      1.00000
     36      -1.9513      1.00000
     37      -1.9513      1.00000
     38      -1.9256      1.00000
     39      -1.8872      1.00000
     40      -1.7805      1.00000
     41      -1.6551      1.00000
     42      -1.6551      1.00000
     43      -1.5788      1.00000
     44      -1.5783      1.00000
     45      -1.5586      1.00000
     46      -1.5586      1.00000
     47      -1.4245      1.00000
     48      -1.4245      1.00000
     49      -1.4185      1.00000
     50      -1.2994      1.00000
     51      -1.2994      1.00000
     52      -1.2578      1.00000
     53      -1.2578      1.00000
     54      -1.2048      1.00000
     55      -1.1838      1.00000
     56      -1.1579      1.00000
     57      -1.1449      1.00000
     58      -1.1449      1.00000
     59      -1.0203      1.00000
     60      -1.0203      1.00000
     61      -0.9971      1.00000
     62      -0.9970      1.00000
     63      -0.9946      1.00000
     64      -0.9946      1.00000
     65      -0.9693      1.00000
     66      -0.8539      1.00000
     67      -0.8539      1.00000
     68      -0.8266      1.00000
     69      -0.8161      1.00000
     70      -0.8103      1.00000
     71      -0.7377      1.00000
     72      -0.6443      1.00000
     73      -0.6336      1.00000
     74      -0.6336      1.00000
     75      -0.6315      1.00000
     76      -0.6315      1.00000
     77      -0.6192      1.00000
     78      -0.5908      1.00000
     79      -0.5908      1.00000
     80      -0.5500      1.00000
     81      -0.5500      1.00000
     82      -0.5492      1.00000
     83      -0.5491      1.00000
     84      -0.5095      1.00000
     85      -0.5095      1.00000
     86      -0.4547      1.00000
     87      -0.4527      1.00000
     88      -0.4527      1.00000
     89      -0.4518      1.00000
     90      -0.4517      1.00000
     91      -0.4278      1.00000
     92      -0.3993      1.00000
     93      -0.3856      1.00000
     94      -0.3613      1.00000
     95      -0.3147      1.00000
     96      -0.2872      1.00000
     97      -0.2872      1.00000
     98      -0.2750      1.00000
     99      -0.2393      1.00000
    100      -0.2393      1.00000
    101      -0.2181      1.00000
    102      -0.2014      1.00000
    103      -0.2014      1.00000
    104      -0.1920      1.00000
    105      -0.1659      1.00000
    106      -0.1631      1.00000
    107      -0.1194      1.00000
    108      -0.0968      1.00000
    109      -0.0968      1.00000
    110      -0.0783      1.00000
    111      -0.0782      1.00000
    112      -0.0711      1.00000
    113      -0.0711      1.00000
    114       0.0662      0.99998
    115       0.0773      0.99998
    116       0.0774      0.99998
    117       0.1593      0.99996
    118       0.1663      0.99995
    119       0.1663      0.99995
    120       0.1951      0.99994
    121       0.2105      0.99993
    122       0.2262      0.99991
    123       0.2263      0.99991
    124       0.2488      0.99989
    125       0.2753      0.99986
    126       0.2806      0.99985
    127       0.2806      0.99985
    128       0.2872      0.99984
    129       0.2872      0.99984
    130       0.2885      0.99984
    131       0.3299      0.99975
    132       0.3300      0.99975
    133       0.3648      0.99965
    134       0.4238      0.99937
    135       0.4715      0.99898
    136       0.4715      0.99898
    137       0.5579      0.99759
    138       0.5579      0.99759
    139       0.5802      0.99699
    140       0.5803      0.99699
    141       0.6180      0.99562
    142       0.6203      0.99552
    143       0.6278      0.99517
    144       0.6278      0.99517
    145       0.6622      0.99320
    146       0.6881      0.99121
    147       0.6881      0.99121
    148       0.7365      0.98582
    149       0.7443      0.98468
    150       0.7443      0.98468
    151       0.7590      0.98230
    152       0.7591      0.98229
    153       0.8072      0.97164
    154       0.8090      0.97116
    155       0.8090      0.97116
    156       0.8289      0.96504
    157       0.8462      0.95870
    158       0.8462      0.95869
    159       0.8700      0.94818
    160       0.8700      0.94818
    161       0.9142      0.92163
    162       0.9588      0.88267
    163       1.0124      0.81489
    164       1.0125      0.81484
    165       1.1239      0.59087
    166       1.1239      0.59085
    167       1.1359      0.56141
    168       1.1393      0.55302
    169       1.1394      0.55302
    170       1.1784      0.45584
    171       1.2239      0.34692
    172       1.2239      0.34691
    173       1.2406      0.31016
    174       1.2557      0.27880
    175       1.2557      0.27877
    176       1.2587      0.27268
    177       1.2612      0.26786
    178       1.2612      0.26786
    179       1.2689      0.25296
    180       1.2729      0.24558
    181       1.2859      0.22228
    182       1.2859      0.22226
    183       1.3540      0.12633
    184       1.3694      0.11034
    185       1.3694      0.11033
    186       1.3757      0.10428
    187       1.3757      0.10428
    188       1.4080      0.07771
    189       1.4614      0.04708
    190       1.4727      0.04228
    191       1.4727      0.04228
    192       1.5482      0.02032
    193       1.5484      0.02028
    194       1.7605      0.00248
    195       1.7605      0.00248
    196       1.9196      0.00051
    197       1.9196      0.00051
    198       2.1967      0.00003
    199       2.3954      0.00000
    200       2.3954      0.00000
    201       2.7521      0.00000
    202       2.9711      0.00000
    203       2.9712      0.00000
    204       3.0070      0.00000
    205       3.0077      0.00000
    206       3.0756      0.00000
    207       3.0756      0.00000
    208       3.2208      0.00000
    209       3.2947      0.00000
    210       3.7157      0.00000
    211       3.8901      0.00000
    212       3.8901      0.00000
    213       4.3583      0.00000
    214       4.4876      0.00000
    215       4.5577      0.00000
    216       4.5637      0.00000
    217       4.8858      0.00000
    218       4.9368      0.00000
    219       4.9369      0.00000
    220       5.1121      0.00000
    221       5.1122      0.00000
    222       5.2763      0.00000
    223       5.8878      0.00000
    224       6.5102      0.00000
    225       6.6055      0.00000
    226       6.7736      0.00000
    227       6.8479      0.00000
    228       7.2096      0.00000
    229       7.2614      0.00000
    230       7.4405      0.00000
    231       7.4485      0.00000
    232       7.5233      0.00000
    233       7.5236      0.00000
    234       7.6270      0.00000
    235       8.1142      0.00000
    236       8.1157      0.00000
    237       8.2963      0.00000
    238       8.6742      0.00000
    239       8.7453      0.00000
    240       8.7476      0.00000
    241       8.9343      0.00000
    242       9.1668      0.00000

 k-point     6 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.5334      1.00000
      3      -5.6694      1.00000
      4      -5.6694      1.00000
      5      -5.2474      1.00000
      6      -4.4591      1.00000
      7      -4.4591      1.00000
      8      -3.5667      1.00000
      9      -3.5419      1.00000
     10      -3.5419      1.00000
     11      -3.2157      1.00000
     12      -3.2151      1.00000
     13      -3.2147      1.00000
     14      -2.9179      1.00000
     15      -2.9179      1.00000
     16      -2.8229      1.00000
     17      -2.8229      1.00000
     18      -2.7753      1.00000
     19      -2.7753      1.00000
     20      -2.6822      1.00000
     21      -2.6688      1.00000
     22      -2.6688      1.00000
     23      -2.6003      1.00000
     24      -2.4107      1.00000
     25      -2.3969      1.00000
     26      -2.2625      1.00000
     27      -2.2077      1.00000
     28      -2.2077      1.00000
     29      -2.1738      1.00000
     30      -2.1738      1.00000
     31      -2.1497      1.00000
     32      -2.1497      1.00000
     33      -2.0480      1.00000
     34      -2.0479      1.00000
     35      -2.0479      1.00000
     36      -1.9513      1.00000
     37      -1.9513      1.00000
     38      -1.9256      1.00000
     39      -1.8872      1.00000
     40      -1.7805      1.00000
     41      -1.6551      1.00000
     42      -1.6551      1.00000
     43      -1.5788      1.00000
     44      -1.5783      1.00000
     45      -1.5586      1.00000
     46      -1.5586      1.00000
     47      -1.4245      1.00000
     48      -1.4245      1.00000
     49      -1.4185      1.00000
     50      -1.2994      1.00000
     51      -1.2994      1.00000
     52      -1.2578      1.00000
     53      -1.2578      1.00000
     54      -1.2048      1.00000
     55      -1.1838      1.00000
     56      -1.1579      1.00000
     57      -1.1449      1.00000
     58      -1.1449      1.00000
     59      -1.0203      1.00000
     60      -1.0203      1.00000
     61      -0.9971      1.00000
     62      -0.9970      1.00000
     63      -0.9946      1.00000
     64      -0.9946      1.00000
     65      -0.9693      1.00000
     66      -0.8539      1.00000
     67      -0.8539      1.00000
     68      -0.8266      1.00000
     69      -0.8161      1.00000
     70      -0.8103      1.00000
     71      -0.7377      1.00000
     72      -0.6443      1.00000
     73      -0.6336      1.00000
     74      -0.6336      1.00000
     75      -0.6315      1.00000
     76      -0.6315      1.00000
     77      -0.6192      1.00000
     78      -0.5908      1.00000
     79      -0.5908      1.00000
     80      -0.5500      1.00000
     81      -0.5500      1.00000
     82      -0.5492      1.00000
     83      -0.5491      1.00000
     84      -0.5095      1.00000
     85      -0.5095      1.00000
     86      -0.4547      1.00000
     87      -0.4527      1.00000
     88      -0.4527      1.00000
     89      -0.4518      1.00000
     90      -0.4517      1.00000
     91      -0.4278      1.00000
     92      -0.3993      1.00000
     93      -0.3856      1.00000
     94      -0.3613      1.00000
     95      -0.3147      1.00000
     96      -0.2872      1.00000
     97      -0.2872      1.00000
     98      -0.2750      1.00000
     99      -0.2393      1.00000
    100      -0.2393      1.00000
    101      -0.2181      1.00000
    102      -0.2014      1.00000
    103      -0.2014      1.00000
    104      -0.1920      1.00000
    105      -0.1659      1.00000
    106      -0.1631      1.00000
    107      -0.1194      1.00000
    108      -0.0968      1.00000
    109      -0.0968      1.00000
    110      -0.0783      1.00000
    111      -0.0782      1.00000
    112      -0.0711      1.00000
    113      -0.0711      1.00000
    114       0.0662      0.99998
    115       0.0773      0.99998
    116       0.0774      0.99998
    117       0.1593      0.99996
    118       0.1663      0.99995
    119       0.1663      0.99995
    120       0.1951      0.99994
    121       0.2105      0.99993
    122       0.2262      0.99991
    123       0.2263      0.99991
    124       0.2488      0.99989
    125       0.2753      0.99986
    126       0.2806      0.99985
    127       0.2806      0.99985
    128       0.2872      0.99984
    129       0.2872      0.99984
    130       0.2885      0.99984
    131       0.3299      0.99975
    132       0.3300      0.99975
    133       0.3648      0.99965
    134       0.4238      0.99937
    135       0.4715      0.99898
    136       0.4715      0.99898
    137       0.5579      0.99759
    138       0.5579      0.99759
    139       0.5802      0.99699
    140       0.5803      0.99699
    141       0.6180      0.99562
    142       0.6203      0.99552
    143       0.6278      0.99517
    144       0.6278      0.99517
    145       0.6622      0.99320
    146       0.6881      0.99121
    147       0.6881      0.99121
    148       0.7365      0.98582
    149       0.7443      0.98468
    150       0.7443      0.98468
    151       0.7590      0.98230
    152       0.7591      0.98229
    153       0.8072      0.97164
    154       0.8090      0.97116
    155       0.8090      0.97116
    156       0.8289      0.96504
    157       0.8462      0.95870
    158       0.8462      0.95869
    159       0.8700      0.94818
    160       0.8700      0.94818
    161       0.9142      0.92163
    162       0.9588      0.88268
    163       1.0124      0.81489
    164       1.0125      0.81484
    165       1.1239      0.59087
    166       1.1239      0.59085
    167       1.1359      0.56142
    168       1.1393      0.55302
    169       1.1394      0.55302
    170       1.1784      0.45584
    171       1.2239      0.34692
    172       1.2239      0.34691
    173       1.2406      0.31016
    174       1.2557      0.27880
    175       1.2557      0.27877
    176       1.2587      0.27268
    177       1.2612      0.26787
    178       1.2612      0.26786
    179       1.2689      0.25296
    180       1.2729      0.24558
    181       1.2859      0.22228
    182       1.2859      0.22226
    183       1.3540      0.12633
    184       1.3694      0.11033
    185       1.3694      0.11033
    186       1.3757      0.10429
    187       1.3757      0.10428
    188       1.4080      0.07771
    189       1.4614      0.04708
    190       1.4727      0.04228
    191       1.4727      0.04228
    192       1.5482      0.02032
    193       1.5484      0.02028
    194       1.7605      0.00248
    195       1.7605      0.00248
    196       1.9196      0.00051
    197       1.9196      0.00051
    198       2.1967      0.00003
    199       2.3954      0.00000
    200       2.3954      0.00000
    201       2.7521      0.00000
    202       2.9711      0.00000
    203       2.9712      0.00000
    204       3.0070      0.00000
    205       3.0077      0.00000
    206       3.0756      0.00000
    207       3.0756      0.00000
    208       3.2208      0.00000
    209       3.2947      0.00000
    210       3.7157      0.00000
    211       3.8901      0.00000
    212       3.8901      0.00000
    213       4.3583      0.00000
    214       4.4876      0.00000
    215       4.5577      0.00000
    216       4.5637      0.00000
    217       4.8858      0.00000
    218       4.9368      0.00000
    219       4.9369      0.00000
    220       5.1121      0.00000
    221       5.1122      0.00000
    222       5.2763      0.00000
    223       5.8878      0.00000
    224       6.5102      0.00000
    225       6.6055      0.00000
    226       6.7735      0.00000
    227       6.8480      0.00000
    228       7.2095      0.00000
    229       7.2614      0.00000
    230       7.4405      0.00000
    231       7.4485      0.00000
    232       7.5233      0.00000
    233       7.5236      0.00000
    234       7.6270      0.00000
    235       8.1142      0.00000
    236       8.1157      0.00000
    237       8.2963      0.00000
    238       8.6740      0.00000
    239       8.7453      0.00000
    240       8.7476      0.00000
    241       8.9339      0.00000
    242       9.1674      0.00000

 k-point     7 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.8379      1.00000
      2      -6.9878      1.00000
      3      -5.6766      1.00000
      4      -5.2708      1.00000
      5      -4.5204      1.00000
      6      -4.5204      1.00000
      7      -4.1234      1.00000
      8      -3.9563      1.00000
      9      -3.5225      1.00000
     10      -3.5225      1.00000
     11      -3.3935      1.00000
     12      -3.3935      1.00000
     13      -3.2159      1.00000
     14      -3.2155      1.00000
     15      -3.2147      1.00000
     16      -3.1219      1.00000
     17      -3.0111      1.00000
     18      -2.8620      1.00000
     19      -2.8620      1.00000
     20      -2.8246      1.00000
     21      -2.7217      1.00000
     22      -2.4193      1.00000
     23      -2.4193      1.00000
     24      -2.3670      1.00000
     25      -2.3145      1.00000
     26      -2.3145      1.00000
     27      -2.0962      1.00000
     28      -2.0962      1.00000
     29      -2.0617      1.00000
     30      -2.0484      1.00000
     31      -2.0484      1.00000
     32      -2.0250      1.00000
     33      -1.9334      1.00000
     34      -1.9159      1.00000
     35      -1.9159      1.00000
     36      -1.8291      1.00000
     37      -1.8291      1.00000
     38      -1.8033      1.00000
     39      -1.8033      1.00000
     40      -1.7285      1.00000
     41      -1.7285      1.00000
     42      -1.6765      1.00000
     43      -1.6765      1.00000
     44      -1.5550      1.00000
     45      -1.5463      1.00000
     46      -1.5463      1.00000
     47      -1.5054      1.00000
     48      -1.5054      1.00000
     49      -1.4374      1.00000
     50      -1.4374      1.00000
     51      -1.4331      1.00000
     52      -1.3558      1.00000
     53      -1.3558      1.00000
     54      -1.2475      1.00000
     55      -1.2474      1.00000
     56      -1.2285      1.00000
     57      -1.2285      1.00000
     58      -1.1005      1.00000
     59      -1.0746      1.00000
     60      -1.0746      1.00000
     61      -1.0231      1.00000
     62      -1.0231      1.00000
     63      -0.9976      1.00000
     64      -0.9498      1.00000
     65      -0.8426      1.00000
     66      -0.8426      1.00000
     67      -0.7811      1.00000
     68      -0.7811      1.00000
     69      -0.7760      1.00000
     70      -0.7760      1.00000
     71      -0.7685      1.00000
     72      -0.6599      1.00000
     73      -0.6589      1.00000
     74      -0.6400      1.00000
     75      -0.6400      1.00000
     76      -0.5537      1.00000
     77      -0.5443      1.00000
     78      -0.4925      1.00000
     79      -0.4815      1.00000
     80      -0.4815      1.00000
     81      -0.4290      1.00000
     82      -0.4290      1.00000
     83      -0.4195      1.00000
     84      -0.4195      1.00000
     85      -0.3866      1.00000
     86      -0.3801      1.00000
     87      -0.3543      1.00000
     88      -0.3535      1.00000
     89      -0.3535      1.00000
     90      -0.3394      1.00000
     91      -0.3272      1.00000
     92      -0.3272      1.00000
     93      -0.3169      1.00000
     94      -0.3169      1.00000
     95      -0.3108      1.00000
     96      -0.2917      1.00000
     97      -0.2767      1.00000
     98      -0.2627      1.00000
     99      -0.2627      1.00000
    100      -0.2609      1.00000
    101      -0.2136      1.00000
    102      -0.2136      1.00000
    103      -0.2100      1.00000
    104      -0.2100      1.00000
    105      -0.1810      1.00000
    106      -0.1497      1.00000
    107      -0.1497      1.00000
    108      -0.1338      1.00000
    109      -0.1338      1.00000
    110      -0.1186      1.00000
    111      -0.1054      1.00000
    112      -0.1025      1.00000
    113      -0.1010      1.00000
    114      -0.0268      0.99999
    115      -0.0268      0.99999
    116      -0.0201      0.99999
    117       0.0054      0.99999
    118       0.1130      0.99997
    119       0.1130      0.99997
    120       0.2066      0.99993
    121       0.2066      0.99993
    122       0.2120      0.99992
    123       0.2472      0.99989
    124       0.2810      0.99985
    125       0.2810      0.99985
    126       0.3083      0.99980
    127       0.3083      0.99980
    128       0.3763      0.99961
    129       0.3993      0.99951
    130       0.3993      0.99951
    131       0.4120      0.99944
    132       0.4239      0.99937
    133       0.4612      0.99908
    134       0.4612      0.99908
    135       0.5006      0.99864
    136       0.5309      0.99816
    137       0.5731      0.99720
    138       0.6143      0.99578
    139       0.6143      0.99578
    140       0.6153      0.99574
    141       0.6153      0.99574
    142       0.6623      0.99320
    143       0.6900      0.99105
    144       0.6988      0.99022
    145       0.6988      0.99022
    146       0.7226      0.98764
    147       0.7296      0.98676
    148       0.7473      0.98423
    149       0.7793      0.97841
    150       0.7793      0.97841
    151       0.8139      0.96975
    152       0.8139      0.96975
    153       0.8364      0.96239
    154       0.8722      0.94705
    155       0.9005      0.93094
    156       0.9005      0.93094
    157       0.9069      0.92669
    158       0.9125      0.92286
    159       0.9125      0.92286
    160       0.9596      0.88184
    161       0.9855      0.85219
    162       0.9855      0.85218
    163       1.0048      0.82609
    164       1.0048      0.82609
    165       1.0776      0.69651
    166       1.0776      0.69651
    167       1.0810      0.68913
    168       1.0810      0.68913
    169       1.0896      0.67057
    170       1.1039      0.63813
    171       1.1517      0.52234
    172       1.1517      0.52234
    173       1.1663      0.48577
    174       1.1663      0.48577
    175       1.1790      0.45417
    176       1.2027      0.39637
    177       1.2027      0.39636
    178       1.2328      0.32713
    179       1.2405      0.31028
    180       1.2405      0.31028
    181       1.2663      0.25792
    182       1.2663      0.25792
    183       1.2967      0.20407
    184       1.2967      0.20407
    185       1.3077      0.18683
    186       1.3188      0.17055
    187       1.3463      0.13509
    188       1.3527      0.12778
    189       1.3710      0.10877
    190       1.3710      0.10877
    191       1.3950      0.08756
    192       1.3950      0.08756
    193       1.4272      0.06503
    194       1.4742      0.04167
    195       1.6109      0.01096
    196       1.6109      0.01096
    197       1.6223      0.00979
    198       1.6294      0.00912
    199       1.8190      0.00138
    200       1.8190      0.00138
    201       1.9596      0.00034
    202       2.0421      0.00015
    203       2.0421      0.00015
    204       2.4100      0.00000
    205       2.9109      0.00000
    206       2.9110      0.00000
    207       3.0566      0.00000
    208       3.3345      0.00000
    209       4.0180      0.00000
    210       4.0180      0.00000
    211       4.2399      0.00000
    212       4.2399      0.00000
    213       4.9324      0.00000
    214       4.9324      0.00000
    215       5.0881      0.00000
    216       5.1252      0.00000
    217       5.1562      0.00000
    218       5.1563      0.00000
    219       5.4252      0.00000
    220       6.0289      0.00000
    221       6.0289      0.00000
    222       6.0775      0.00000
    223       6.0819      0.00000
    224       6.1516      0.00000
    225       6.7696      0.00000
    226       6.7696      0.00000
    227       7.2072      0.00000
    228       7.4913      0.00000
    229       7.5848      0.00000
    230       7.7098      0.00000
    231       7.7358      0.00000
    232       7.7427      0.00000
    233       7.9959      0.00000
    234       8.1202      0.00000
    235       8.1203      0.00000
    236       8.1995      0.00000
    237       8.6784      0.00000
    238       8.6838      0.00000
    239       8.7692      0.00000
    240       8.7712      0.00000
    241       8.7871      0.00000
    242       9.1137      0.00000

 k-point     8 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.3123      1.00000
      3      -6.3123      1.00000
      4      -5.0425      1.00000
      5      -5.0425      1.00000
      6      -4.6810      1.00000
      7      -4.6810      1.00000
      8      -3.6197      1.00000
      9      -3.6197      1.00000
     10      -3.3906      1.00000
     11      -3.3906      1.00000
     12      -3.2157      1.00000
     13      -3.2145      1.00000
     14      -3.2139      1.00000
     15      -2.8221      1.00000
     16      -2.7508      1.00000
     17      -2.6668      1.00000
     18      -2.6668      1.00000
     19      -2.6668      1.00000
     20      -2.6668      1.00000
     21      -2.5392      1.00000
     22      -2.5392      1.00000
     23      -2.4482      1.00000
     24      -2.4482      1.00000
     25      -2.4482      1.00000
     26      -2.4482      1.00000
     27      -2.3859      1.00000
     28      -2.3859      1.00000
     29      -2.2174      1.00000
     30      -2.1993      1.00000
     31      -2.0821      1.00000
     32      -2.0821      1.00000
     33      -2.0821      1.00000
     34      -2.0821      1.00000
     35      -2.0693      1.00000
     36      -1.8240      1.00000
     37      -1.8240      1.00000
     38      -1.8240      1.00000
     39      -1.8240      1.00000
     40      -1.6796      1.00000
     41      -1.6796      1.00000
     42      -1.6287      1.00000
     43      -1.6287      1.00000
     44      -1.6287      1.00000
     45      -1.6287      1.00000
     46      -1.6252      1.00000
     47      -1.3745      1.00000
     48      -1.3745      1.00000
     49      -1.3745      1.00000
     50      -1.3745      1.00000
     51      -1.3581      1.00000
     52      -1.3581      1.00000
     53      -1.1782      1.00000
     54      -1.1782      1.00000
     55      -1.1694      1.00000
     56      -1.1694      1.00000
     57      -1.1544      1.00000
     58      -1.1544      1.00000
     59      -1.1544      1.00000
     60      -1.1544      1.00000
     61      -1.0877      1.00000
     62      -1.0877      1.00000
     63      -0.9444      1.00000
     64      -0.8574      1.00000
     65      -0.8574      1.00000
     66      -0.8110      1.00000
     67      -0.8110      1.00000
     68      -0.8085      1.00000
     69      -0.8085      1.00000
     70      -0.7708      1.00000
     71      -0.7708      1.00000
     72      -0.7305      1.00000
     73      -0.7305      1.00000
     74      -0.7305      1.00000
     75      -0.7305      1.00000
     76      -0.6963      1.00000
     77      -0.6963      1.00000
     78      -0.6253      1.00000
     79      -0.6253      1.00000
     80      -0.6253      1.00000
     81      -0.6253      1.00000
     82      -0.5938      1.00000
     83      -0.4602      1.00000
     84      -0.4602      1.00000
     85      -0.4468      1.00000
     86      -0.4468      1.00000
     87      -0.4464      1.00000
     88      -0.4464      1.00000
     89      -0.3746      1.00000
     90      -0.3746      1.00000
     91      -0.3451      1.00000
     92      -0.3451      1.00000
     93      -0.3451      1.00000
     94      -0.3451      1.00000
     95      -0.3256      1.00000
     96      -0.2599      1.00000
     97      -0.1997      1.00000
     98      -0.1997      1.00000
     99      -0.1997      1.00000
    100      -0.1997      1.00000
    101      -0.1270      1.00000
    102      -0.1270      1.00000
    103      -0.1247      1.00000
    104      -0.1247      1.00000
    105      -0.0904      1.00000
    106      -0.0904      1.00000
    107      -0.0533      0.99999
    108      -0.0533      0.99999
    109      -0.0412      0.99999
    110      -0.0411      0.99999
    111      -0.0411      0.99999
    112      -0.0411      0.99999
    113      -0.0149      0.99999
    114      -0.0149      0.99999
    115       0.0726      0.99998
    116       0.0726      0.99998
    117       0.0726      0.99998
    118       0.0726      0.99998
    119       0.1147      0.99997
    120       0.1147      0.99997
    121       0.1337      0.99997
    122       0.1427      0.99996
    123       0.1428      0.99996
    124       0.2280      0.99991
    125       0.2280      0.99991
    126       0.2312      0.99991
    127       0.2505      0.99989
    128       0.2508      0.99989
    129       0.2746      0.99986
    130       0.2746      0.99986
    131       0.3108      0.99980
    132       0.3108      0.99980
    133       0.3108      0.99980
    134       0.3108      0.99980
    135       0.3400      0.99973
    136       0.3400      0.99973
    137       0.4974      0.99868
    138       0.4974      0.99868
    139       0.5588      0.99757
    140       0.5588      0.99757
    141       0.5828      0.99692
    142       0.5830      0.99691
    143       0.7099      0.98910
    144       0.7099      0.98910
    145       0.7099      0.98909
    146       0.7099      0.98909
    147       0.7502      0.98378
    148       0.7502      0.98377
    149       0.7859      0.97697
    150       0.7859      0.97697
    151       0.8486      0.95772
    152       0.8486      0.95771
    153       0.8486      0.95771
    154       0.8486      0.95771
    155       0.8921      0.93618
    156       0.9124      0.92290
    157       0.9272      0.91172
    158       0.9272      0.91172
    159       0.9272      0.91172
    160       0.9272      0.91171
    161       0.9640      0.87725
    162       0.9640      0.87725
    163       0.9955      0.83914
    164       0.9955      0.83914
    165       1.0980      0.65178
    166       1.0980      0.65177
    167       1.1114      0.62075
    168       1.1114      0.62074
    169       1.1568      0.50958
    170       1.1729      0.46929
    171       1.1729      0.46929
    172       1.1891      0.42936
    173       1.1891      0.42935
    174       1.1891      0.42933
    175       1.1891      0.42932
    176       1.2061      0.38821
    177       1.2063      0.38775
    178       1.2273      0.33936
    179       1.2556      0.27897
    180       1.2556      0.27897
    181       1.3312      0.15376
    182       1.3312      0.15376
    183       1.3382      0.14489
    184       1.3382      0.14488
    185       1.3382      0.14488
    186       1.3382      0.14487
    187       1.3395      0.14319
    188       1.4274      0.06488
    189       1.4623      0.04668
    190       1.4623      0.04667
    191       1.4623      0.04667
    192       1.4623      0.04667
    193       1.5486      0.02025
    194       1.5681      0.01671
    195       1.9940      0.00024
    196       2.0402      0.00015
    197       2.0402      0.00015
    198       2.4130      0.00000
    199       2.4134      0.00000
    200       2.6812      0.00000
    201       2.6812      0.00000
    202       2.6812      0.00000
    203       2.6812      0.00000
    204       3.1446      0.00000
    205       3.1446      0.00000
    206       3.1446      0.00000
    207       3.1446      0.00000
    208       3.2190      0.00000
    209       3.6428      0.00000
    210       3.6472      0.00000
    211       3.8346      0.00000
    212       3.8593      0.00000
    213       3.9021      0.00000
    214       3.9022      0.00000
    215       4.3361      0.00000
    216       4.3362      0.00000
    217       4.3362      0.00000
    218       4.3362      0.00000
    219       5.8556      0.00000
    220       5.8642      0.00000
    221       6.0121      0.00000
    222       6.1755      0.00000
    223       6.1756      0.00000
    224       6.1756      0.00000
    225       6.1757      0.00000
    226       6.2668      0.00000
    227       6.6824      0.00000
    228       6.7042      0.00000
    229       7.3754      0.00000
    230       7.6457      0.00000
    231       7.8979      0.00000
    232       7.9074      0.00000
    233       8.0295      0.00000
    234       8.0448      0.00000
    235       8.0451      0.00000
    236       8.0452      0.00000
    237       8.0560      0.00000
    238       8.5853      0.00000
    239       8.7379      0.00000
    240       8.7399      0.00000
    241       8.7404      0.00000
    242       8.7414      0.00000

 k-point     9 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.5334      1.00000
      3      -5.6694      1.00000
      4      -5.6694      1.00000
      5      -5.2474      1.00000
      6      -4.4591      1.00000
      7      -4.4591      1.00000
      8      -3.5667      1.00000
      9      -3.5419      1.00000
     10      -3.5419      1.00000
     11      -3.2157      1.00000
     12      -3.2151      1.00000
     13      -3.2147      1.00000
     14      -2.9179      1.00000
     15      -2.9179      1.00000
     16      -2.8229      1.00000
     17      -2.8229      1.00000
     18      -2.7753      1.00000
     19      -2.7753      1.00000
     20      -2.6822      1.00000
     21      -2.6688      1.00000
     22      -2.6688      1.00000
     23      -2.6003      1.00000
     24      -2.4107      1.00000
     25      -2.3969      1.00000
     26      -2.2625      1.00000
     27      -2.2077      1.00000
     28      -2.2077      1.00000
     29      -2.1738      1.00000
     30      -2.1738      1.00000
     31      -2.1497      1.00000
     32      -2.1497      1.00000
     33      -2.0480      1.00000
     34      -2.0479      1.00000
     35      -2.0479      1.00000
     36      -1.9513      1.00000
     37      -1.9513      1.00000
     38      -1.9256      1.00000
     39      -1.8872      1.00000
     40      -1.7805      1.00000
     41      -1.6551      1.00000
     42      -1.6551      1.00000
     43      -1.5788      1.00000
     44      -1.5783      1.00000
     45      -1.5586      1.00000
     46      -1.5586      1.00000
     47      -1.4245      1.00000
     48      -1.4245      1.00000
     49      -1.4185      1.00000
     50      -1.2994      1.00000
     51      -1.2994      1.00000
     52      -1.2578      1.00000
     53      -1.2578      1.00000
     54      -1.2048      1.00000
     55      -1.1838      1.00000
     56      -1.1579      1.00000
     57      -1.1449      1.00000
     58      -1.1449      1.00000
     59      -1.0203      1.00000
     60      -1.0203      1.00000
     61      -0.9971      1.00000
     62      -0.9970      1.00000
     63      -0.9946      1.00000
     64      -0.9946      1.00000
     65      -0.9693      1.00000
     66      -0.8539      1.00000
     67      -0.8539      1.00000
     68      -0.8266      1.00000
     69      -0.8161      1.00000
     70      -0.8103      1.00000
     71      -0.7377      1.00000
     72      -0.6443      1.00000
     73      -0.6336      1.00000
     74      -0.6336      1.00000
     75      -0.6315      1.00000
     76      -0.6315      1.00000
     77      -0.6192      1.00000
     78      -0.5908      1.00000
     79      -0.5908      1.00000
     80      -0.5500      1.00000
     81      -0.5500      1.00000
     82      -0.5492      1.00000
     83      -0.5491      1.00000
     84      -0.5095      1.00000
     85      -0.5095      1.00000
     86      -0.4547      1.00000
     87      -0.4527      1.00000
     88      -0.4527      1.00000
     89      -0.4518      1.00000
     90      -0.4517      1.00000
     91      -0.4278      1.00000
     92      -0.3993      1.00000
     93      -0.3856      1.00000
     94      -0.3613      1.00000
     95      -0.3147      1.00000
     96      -0.2872      1.00000
     97      -0.2872      1.00000
     98      -0.2750      1.00000
     99      -0.2393      1.00000
    100      -0.2393      1.00000
    101      -0.2181      1.00000
    102      -0.2014      1.00000
    103      -0.2014      1.00000
    104      -0.1920      1.00000
    105      -0.1659      1.00000
    106      -0.1631      1.00000
    107      -0.1194      1.00000
    108      -0.0968      1.00000
    109      -0.0968      1.00000
    110      -0.0783      1.00000
    111      -0.0782      1.00000
    112      -0.0711      1.00000
    113      -0.0711      1.00000
    114       0.0662      0.99998
    115       0.0773      0.99998
    116       0.0774      0.99998
    117       0.1593      0.99996
    118       0.1663      0.99995
    119       0.1663      0.99995
    120       0.1951      0.99994
    121       0.2105      0.99993
    122       0.2262      0.99991
    123       0.2263      0.99991
    124       0.2488      0.99989
    125       0.2753      0.99986
    126       0.2806      0.99985
    127       0.2806      0.99985
    128       0.2872      0.99984
    129       0.2872      0.99984
    130       0.2885      0.99984
    131       0.3299      0.99975
    132       0.3300      0.99975
    133       0.3648      0.99965
    134       0.4238      0.99937
    135       0.4715      0.99898
    136       0.4715      0.99898
    137       0.5579      0.99759
    138       0.5579      0.99759
    139       0.5802      0.99699
    140       0.5803      0.99699
    141       0.6180      0.99562
    142       0.6203      0.99552
    143       0.6278      0.99517
    144       0.6278      0.99517
    145       0.6622      0.99320
    146       0.6881      0.99121
    147       0.6881      0.99121
    148       0.7365      0.98582
    149       0.7443      0.98468
    150       0.7443      0.98468
    151       0.7590      0.98230
    152       0.7591      0.98229
    153       0.8072      0.97164
    154       0.8090      0.97116
    155       0.8090      0.97116
    156       0.8289      0.96504
    157       0.8462      0.95870
    158       0.8462      0.95869
    159       0.8700      0.94818
    160       0.8700      0.94818
    161       0.9142      0.92163
    162       0.9588      0.88268
    163       1.0124      0.81489
    164       1.0125      0.81484
    165       1.1239      0.59087
    166       1.1239      0.59085
    167       1.1359      0.56142
    168       1.1393      0.55302
    169       1.1394      0.55302
    170       1.1784      0.45584
    171       1.2239      0.34692
    172       1.2239      0.34691
    173       1.2406      0.31016
    174       1.2557      0.27880
    175       1.2557      0.27877
    176       1.2587      0.27268
    177       1.2612      0.26787
    178       1.2612      0.26786
    179       1.2689      0.25296
    180       1.2729      0.24558
    181       1.2859      0.22228
    182       1.2859      0.22226
    183       1.3540      0.12633
    184       1.3694      0.11033
    185       1.3694      0.11033
    186       1.3757      0.10429
    187       1.3757      0.10428
    188       1.4080      0.07771
    189       1.4614      0.04708
    190       1.4727      0.04228
    191       1.4727      0.04228
    192       1.5482      0.02032
    193       1.5484      0.02028
    194       1.7605      0.00248
    195       1.7605      0.00248
    196       1.9196      0.00051
    197       1.9196      0.00051
    198       2.1967      0.00003
    199       2.3954      0.00000
    200       2.3954      0.00000
    201       2.7521      0.00000
    202       2.9711      0.00000
    203       2.9712      0.00000
    204       3.0070      0.00000
    205       3.0077      0.00000
    206       3.0756      0.00000
    207       3.0756      0.00000
    208       3.2208      0.00000
    209       3.2947      0.00000
    210       3.7157      0.00000
    211       3.8901      0.00000
    212       3.8901      0.00000
    213       4.3583      0.00000
    214       4.4876      0.00000
    215       4.5577      0.00000
    216       4.5637      0.00000
    217       4.8858      0.00000
    218       4.9368      0.00000
    219       4.9369      0.00000
    220       5.1121      0.00000
    221       5.1122      0.00000
    222       5.2763      0.00000
    223       5.8878      0.00000
    224       6.5102      0.00000
    225       6.6055      0.00000
    226       6.7735      0.00000
    227       6.8480      0.00000
    228       7.2095      0.00000
    229       7.2614      0.00000
    230       7.4405      0.00000
    231       7.4485      0.00000
    232       7.5233      0.00000
    233       7.5236      0.00000
    234       7.6270      0.00000
    235       8.1142      0.00000
    236       8.1157      0.00000
    237       8.2963      0.00000
    238       8.6687      0.00000
    239       8.7455      0.00000
    240       8.7476      0.00000
    241       8.9350      0.00000
    242       9.1669      0.00000

 k-point    10 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.8377      1.00000
      2      -6.3123      1.00000
      3      -6.3123      1.00000
      4      -5.0425      1.00000
      5      -5.0425      1.00000
      6      -4.6810      1.00000
      7      -4.6810      1.00000
      8      -3.6197      1.00000
      9      -3.6197      1.00000
     10      -3.3906      1.00000
     11      -3.3906      1.00000
     12      -3.2156      1.00000
     13      -3.2146      1.00000
     14      -3.2139      1.00000
     15      -2.8221      1.00000
     16      -2.7508      1.00000
     17      -2.6668      1.00000
     18      -2.6668      1.00000
     19      -2.6668      1.00000
     20      -2.6668      1.00000
     21      -2.5392      1.00000
     22      -2.5392      1.00000
     23      -2.4482      1.00000
     24      -2.4482      1.00000
     25      -2.4482      1.00000
     26      -2.4482      1.00000
     27      -2.3859      1.00000
     28      -2.3859      1.00000
     29      -2.2174      1.00000
     30      -2.1993      1.00000
     31      -2.0821      1.00000
     32      -2.0821      1.00000
     33      -2.0821      1.00000
     34      -2.0821      1.00000
     35      -2.0693      1.00000
     36      -1.8240      1.00000
     37      -1.8240      1.00000
     38      -1.8240      1.00000
     39      -1.8240      1.00000
     40      -1.6796      1.00000
     41      -1.6796      1.00000
     42      -1.6287      1.00000
     43      -1.6287      1.00000
     44      -1.6287      1.00000
     45      -1.6287      1.00000
     46      -1.6252      1.00000
     47      -1.3745      1.00000
     48      -1.3745      1.00000
     49      -1.3745      1.00000
     50      -1.3745      1.00000
     51      -1.3581      1.00000
     52      -1.3581      1.00000
     53      -1.1782      1.00000
     54      -1.1782      1.00000
     55      -1.1694      1.00000
     56      -1.1694      1.00000
     57      -1.1544      1.00000
     58      -1.1544      1.00000
     59      -1.1544      1.00000
     60      -1.1544      1.00000
     61      -1.0877      1.00000
     62      -1.0877      1.00000
     63      -0.9444      1.00000
     64      -0.8574      1.00000
     65      -0.8574      1.00000
     66      -0.8110      1.00000
     67      -0.8110      1.00000
     68      -0.8085      1.00000
     69      -0.8085      1.00000
     70      -0.7708      1.00000
     71      -0.7708      1.00000
     72      -0.7305      1.00000
     73      -0.7305      1.00000
     74      -0.7305      1.00000
     75      -0.7305      1.00000
     76      -0.6963      1.00000
     77      -0.6963      1.00000
     78      -0.6253      1.00000
     79      -0.6253      1.00000
     80      -0.6253      1.00000
     81      -0.6253      1.00000
     82      -0.5938      1.00000
     83      -0.4602      1.00000
     84      -0.4602      1.00000
     85      -0.4468      1.00000
     86      -0.4468      1.00000
     87      -0.4464      1.00000
     88      -0.4464      1.00000
     89      -0.3746      1.00000
     90      -0.3746      1.00000
     91      -0.3451      1.00000
     92      -0.3451      1.00000
     93      -0.3451      1.00000
     94      -0.3451      1.00000
     95      -0.3256      1.00000
     96      -0.2599      1.00000
     97      -0.1997      1.00000
     98      -0.1997      1.00000
     99      -0.1997      1.00000
    100      -0.1997      1.00000
    101      -0.1270      1.00000
    102      -0.1270      1.00000
    103      -0.1247      1.00000
    104      -0.1247      1.00000
    105      -0.0904      1.00000
    106      -0.0904      1.00000
    107      -0.0533      0.99999
    108      -0.0533      0.99999
    109      -0.0412      0.99999
    110      -0.0411      0.99999
    111      -0.0411      0.99999
    112      -0.0411      0.99999
    113      -0.0149      0.99999
    114      -0.0149      0.99999
    115       0.0726      0.99998
    116       0.0726      0.99998
    117       0.0726      0.99998
    118       0.0726      0.99998
    119       0.1147      0.99997
    120       0.1147      0.99997
    121       0.1337      0.99997
    122       0.1427      0.99996
    123       0.1428      0.99996
    124       0.2280      0.99991
    125       0.2280      0.99991
    126       0.2312      0.99991
    127       0.2505      0.99989
    128       0.2508      0.99989
    129       0.2746      0.99986
    130       0.2746      0.99986
    131       0.3108      0.99980
    132       0.3108      0.99980
    133       0.3108      0.99980
    134       0.3108      0.99980
    135       0.3400      0.99973
    136       0.3400      0.99973
    137       0.4974      0.99868
    138       0.4974      0.99868
    139       0.5588      0.99757
    140       0.5588      0.99757
    141       0.5828      0.99692
    142       0.5830      0.99691
    143       0.7099      0.98910
    144       0.7099      0.98910
    145       0.7099      0.98909
    146       0.7099      0.98909
    147       0.7502      0.98378
    148       0.7502      0.98377
    149       0.7859      0.97697
    150       0.7859      0.97697
    151       0.8486      0.95772
    152       0.8486      0.95771
    153       0.8486      0.95771
    154       0.8486      0.95771
    155       0.8921      0.93618
    156       0.9124      0.92290
    157       0.9272      0.91172
    158       0.9272      0.91172
    159       0.9272      0.91172
    160       0.9272      0.91171
    161       0.9640      0.87725
    162       0.9640      0.87725
    163       0.9955      0.83914
    164       0.9955      0.83913
    165       1.0980      0.65178
    166       1.0980      0.65177
    167       1.1114      0.62075
    168       1.1114      0.62074
    169       1.1568      0.50958
    170       1.1729      0.46929
    171       1.1729      0.46929
    172       1.1891      0.42936
    173       1.1891      0.42935
    174       1.1891      0.42933
    175       1.1891      0.42932
    176       1.2061      0.38821
    177       1.2063      0.38775
    178       1.2273      0.33936
    179       1.2556      0.27897
    180       1.2556      0.27897
    181       1.3312      0.15376
    182       1.3312      0.15376
    183       1.3382      0.14489
    184       1.3382      0.14488
    185       1.3382      0.14487
    186       1.3382      0.14487
    187       1.3395      0.14319
    188       1.4275      0.06488
    189       1.4623      0.04667
    190       1.4623      0.04667
    191       1.4623      0.04667
    192       1.4623      0.04667
    193       1.5486      0.02025
    194       1.5681      0.01671
    195       1.9940      0.00024
    196       2.0402      0.00015
    197       2.0402      0.00015
    198       2.4130      0.00000
    199       2.4134      0.00000
    200       2.6812      0.00000
    201       2.6812      0.00000
    202       2.6812      0.00000
    203       2.6812      0.00000
    204       3.1446      0.00000
    205       3.1446      0.00000
    206       3.1446      0.00000
    207       3.1446      0.00000
    208       3.2190      0.00000
    209       3.6428      0.00000
    210       3.6472      0.00000
    211       3.8346      0.00000
    212       3.8593      0.00000
    213       3.9021      0.00000
    214       3.9022      0.00000
    215       4.3361      0.00000
    216       4.3362      0.00000
    217       4.3362      0.00000
    218       4.3362      0.00000
    219       5.8556      0.00000
    220       5.8642      0.00000
    221       6.0123      0.00000
    222       6.1755      0.00000
    223       6.1756      0.00000
    224       6.1756      0.00000
    225       6.1757      0.00000
    226       6.2666      0.00000
    227       6.6824      0.00000
    228       6.7042      0.00000
    229       7.3753      0.00000
    230       7.6460      0.00000
    231       7.8979      0.00000
    232       7.9651      0.00000
    233       8.0448      0.00000
    234       8.0451      0.00000
    235       8.0452      0.00000
    236       8.0461      0.00000
    237       8.5853      0.00000
    238       8.7317      0.00000
    239       8.7385      0.00000
    240       8.7400      0.00000
    241       8.7411      0.00000
    242       8.8980      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
 -6.321  -0.000   0.000   0.023   0.000  -6.757  -0.000   0.000
 -0.000  -6.193  -0.000  -0.000   0.023  -0.000  -6.635  -0.000
  0.000  -0.000  -6.234   0.000  -0.000   0.000  -0.000  -6.674
  0.023  -0.000   0.000  -6.193  -0.000   0.022  -0.000   0.000
  0.000   0.023  -0.000  -0.000  -6.321   0.000   0.022  -0.000
 -6.757  -0.000   0.000   0.022   0.000  -7.132  -0.000   0.000
 -0.000  -6.635  -0.000  -0.000   0.022  -0.000  -7.016  -0.000
  0.000  -0.000  -6.674   0.000  -0.000   0.000  -0.000  -7.053
  0.022  -0.000   0.000  -6.635  -0.000   0.021  -0.000   0.000
  0.000   0.022  -0.000  -0.000  -6.757   0.000   0.021  -0.000
  0.000   0.000  -0.017   0.000  -0.000   0.000   0.000  -0.017
  0.000   0.000  -0.030   0.000  -0.000   0.000   0.000  -0.029
 -0.000   0.008   0.000  -0.000   0.000  -0.000   0.007   0.000
 -0.000  -0.000   0.003  -0.000  -0.000  -0.000  -0.000   0.002
  0.000  -0.000   0.000   0.008  -0.000   0.000  -0.000   0.000
 -0.000   0.007   0.000  -0.000   0.000  -0.000   0.006   0.000
 -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.007  -0.000   0.000  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -5.709  -0.000   0.000  -0.005   0.000  -6.174  -0.000   0.000
 -0.000  -5.639  -0.000  -0.000  -0.005  -0.000  -6.107  -0.000
  0.000  -0.000  -5.595  -0.000  -0.000   0.000  -0.000  -6.065
 -0.005  -0.000  -0.000  -5.639  -0.000  -0.005  -0.000  -0.000
  0.000  -0.005  -0.000  -0.000  -5.709   0.000  -0.005  -0.000
 -6.174  -0.000   0.000  -0.005   0.000  -6.576  -0.000   0.000
 -0.000  -6.107  -0.000  -0.000  -0.005  -0.000  -6.513  -0.000
  0.000  -0.000  -6.065  -0.000  -0.000   0.000  -0.000  -6.472
 -0.005  -0.000  -0.000  -6.107  -0.000  -0.005  -0.000  -0.000
  0.000  -0.005  -0.000  -0.000  -6.174   0.000  -0.005  -0.000
  0.000   0.000  -0.013   0.000  -0.000   0.000   0.000  -0.013
  0.000   0.000  -0.023   0.000  -0.000   0.000   0.000  -0.022
 -0.000   0.008   0.000  -0.000   0.000  -0.000   0.008   0.000
 -0.000  -0.000   0.008  -0.000   0.000  -0.000  -0.000   0.008
  0.000  -0.000   0.000   0.008  -0.000   0.000  -0.000   0.000
 -0.000   0.008   0.000  -0.000   0.000  -0.000   0.007   0.000
 -0.000  -0.000   0.008  -0.000   0.000  -0.000  -0.000   0.008
  0.000  -0.000   0.000   0.008  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.573  -0.000  -0.000   0.168   0.000  -0.973  -0.000   0.000  -0.070  -0.000  -0.000  -0.000  -0.000  -0.000  -0.019  -0.000
 -0.000   2.908  -0.000  -0.000   0.168  -0.000  -0.986   0.000  -0.000  -0.072  -0.000  -0.000   0.176  -0.000  -0.000  -0.010
 -0.000  -0.000   2.841  -0.000   0.000   0.000   0.000  -1.088   0.000  -0.000   0.365  -0.003   0.000   0.120   0.000  -0.000
  0.168  -0.000  -0.000   2.908   0.000  -0.072  -0.000   0.000  -0.986  -0.000  -0.000  -0.000  -0.000  -0.000   0.176   0.000
  0.000   0.168   0.000   0.000   2.573  -0.000  -0.070  -0.000  -0.000  -0.973   0.000   0.000  -0.019   0.000  -0.000   0.002
 -0.973  -0.000   0.000  -0.072  -0.000   1.089   0.000  -0.000   0.002   0.000   0.000   0.000   0.000   0.000   0.028  -0.000
 -0.000  -0.986   0.000  -0.000  -0.070   0.000   0.869  -0.000   0.000   0.002   0.000  -0.000  -0.179   0.000   0.000   0.021
  0.000   0.000  -1.088   0.000  -0.000  -0.000  -0.000   1.070  -0.000   0.000  -0.406   0.031   0.000  -0.208   0.000  -0.000
 -0.070  -0.000   0.000  -0.986  -0.000   0.002   0.000  -0.000   0.869   0.000   0.000  -0.000   0.000   0.000  -0.179  -0.000
 -0.000  -0.072  -0.000  -0.000  -0.973   0.000   0.002   0.000   0.000   1.089  -0.000  -0.000   0.028  -0.000   0.000  -0.003
 -0.000  -0.000   0.365  -0.000   0.000   0.000   0.000  -0.406   0.000  -0.000   2.030  -0.238   0.000  -0.194   0.000  -0.000
 -0.000  -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.031  -0.000  -0.000  -0.238   0.036  -0.000   0.038  -0.000   0.000
 -0.000   0.176   0.000  -0.000  -0.019   0.000  -0.179   0.000   0.000   0.028   0.000  -0.000   0.250   0.000   0.000  -0.024
 -0.000  -0.000   0.120  -0.000   0.000   0.000   0.000  -0.208   0.000  -0.000  -0.194   0.038   0.000   0.155   0.000  -0.000
 -0.019  -0.000   0.000   0.176  -0.000   0.028   0.000   0.000  -0.179   0.000   0.000  -0.000   0.000   0.000   0.250  -0.000
 -0.000  -0.010  -0.000   0.000   0.002  -0.000   0.021  -0.000  -0.000  -0.003  -0.000   0.000  -0.024  -0.000  -0.000   0.003
 -0.000  -0.000   0.004  -0.000   0.000  -0.000  -0.000   0.017  -0.000   0.000   0.037  -0.006  -0.000  -0.017  -0.000   0.000
  0.002   0.000  -0.000  -0.010  -0.000  -0.003  -0.000   0.000   0.021  -0.000  -0.000   0.000  -0.000  -0.000  -0.024   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.887  -0.000   0.000  -0.088   0.000  -0.424  -0.000  -0.000   0.039  -0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000
 -0.000   0.658  -0.000   0.000  -0.088   0.000  -0.306   0.000  -0.000   0.042  -0.000  -0.000  -0.005  -0.000  -0.000   0.003
  0.000  -0.000   0.851  -0.000  -0.000  -0.000   0.000  -0.383   0.000  -0.000   0.009   0.014   0.000   0.021   0.000  -0.000
 -0.088   0.000  -0.000   0.657  -0.000   0.042  -0.000   0.000  -0.306  -0.000  -0.000  -0.000  -0.000  -0.000  -0.005  -0.000
  0.000  -0.088  -0.000  -0.000   0.887  -0.000   0.039  -0.000  -0.000  -0.424   0.000   0.000   0.002   0.000   0.000  -0.000
 -0.424   0.000  -0.000   0.042  -0.000   0.121   0.000  -0.000  -0.013   0.000   0.000   0.000   0.000   0.000  -0.003   0.000
 -0.000  -0.306   0.000  -0.000   0.039   0.000   0.076  -0.000   0.000  -0.013   0.000   0.000   0.004  -0.000   0.000  -0.002
 -0.000   0.000  -0.383   0.000  -0.000  -0.000  -0.000   0.099  -0.000   0.000   0.007  -0.011  -0.000   0.003  -0.000   0.000
  0.039  -0.000   0.000  -0.306  -0.000  -0.013   0.000  -0.000   0.076   0.000   0.000   0.000   0.000  -0.000   0.004   0.000
 -0.000   0.042  -0.000  -0.000  -0.424   0.000  -0.013   0.000   0.000   0.121  -0.000  -0.000  -0.003  -0.000  -0.000   0.000
 -0.000  -0.000   0.009  -0.000   0.000   0.000   0.000   0.007   0.000  -0.000  -0.126   0.039   0.000   0.009   0.000   0.000
 -0.000  -0.000   0.014  -0.000   0.000   0.000   0.000  -0.011   0.000  -0.000   0.039  -0.007   0.000  -0.003   0.000  -0.000
 -0.000  -0.005   0.000  -0.000   0.002   0.000   0.004  -0.000   0.000  -0.003   0.000   0.000  -0.018   0.000   0.000   0.002
 -0.000  -0.000   0.021  -0.000   0.000   0.000  -0.000   0.003  -0.000  -0.000   0.009  -0.003   0.000  -0.010   0.000   0.000
  0.002  -0.000   0.000  -0.005   0.000  -0.003   0.000  -0.000   0.004  -0.000   0.000   0.000   0.000   0.000  -0.018   0.000
 -0.000   0.003  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.000   0.000  -0.000   0.002   0.000   0.000  -0.000
 -0.000  -0.000   0.005  -0.000   0.000   0.000   0.000  -0.003   0.000  -0.000  -0.002   0.001   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.003  -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    1.24: real time    1.24
    FORLOC:  cpu time    0.07: real time    0.07
    FORNL :  cpu time   27.70: real time   27.68
    STRESS:  cpu time   20.82: real time   20.80
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.12: real time    0.12
    MIXING:  cpu time    0.05: real time    0.05
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   728.86286   728.86286   728.86286
  Ewald  112175.37869112175.37971************     0.00088     0.00063    -0.00109
  Hartree122554.55960122554.55996************     0.00031     0.00009    -0.00015
  E(xc)   -1999.25568 -1999.25551 -2004.22699     0.00015     0.00000    -0.00000
  Local  ************************243418.16373    -0.00449    -0.00055     0.00095
  n-local  -330.81236  -330.81277  -349.22706    -0.00035     0.00000     0.00001
  augment  6333.33733  6333.34083  6377.20152     0.00303    -0.00003     0.00005
  Kinetic  2871.09109  2871.09056  2911.71290    -0.00046    -0.00006     0.00010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.64113   -27.64221   -14.53389    -0.00094     0.00008    -0.00014
  in kB     -47.00359   -47.00543   -24.71480    -0.00159     0.00014    -0.00024
  external pressure =      -39.57 kB  Pullay stress =        0.00 kB


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

  length of vectors
     7.543189327  7.543189327 19.120300000     0.153078557  0.153078557  0.052300435


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.458E+00 0.776E+00 -.278E+04   -.458E+00 -.776E+00 0.278E+04   -.173E-03 -.251E-03 0.152E+01   0.417E-04 -.186E-04 0.821E-04
   0.901E+00 0.873E-02 -.278E+04   -.901E+00 -.870E-02 0.278E+04   -.317E-03 -.993E-05 0.152E+01   -.106E-04 0.353E-04 0.714E-04
   -.585E-04 -.326E-04 -.278E+04   0.111E-05 -.642E-06 0.278E+04   -.157E-04 0.823E-05 0.152E+01   0.558E-04 0.335E-04 0.517E-04
   -.458E+00 0.776E+00 -.278E+04   0.458E+00 -.776E+00 0.278E+04   0.178E-03 -.245E-03 0.152E+01   -.124E-04 -.673E-04 0.521E-04
   0.463E-04 0.470E-04 -.278E+04   0.395E-06 -.228E-06 0.278E+04   0.291E-06 -.538E-06 0.152E+01   -.474E-04 -.466E-04 0.857E-04
   0.443E+00 -.785E+00 -.278E+04   -.443E+00 0.784E+00 0.278E+04   -.150E-03 0.279E-03 0.152E+01   -.129E-03 0.519E-05 0.348E-04
   0.298E-04 -.586E-04 -.278E+04   -.146E-05 0.846E-06 0.278E+04   -.168E-04 0.987E-05 0.152E+01   -.293E-04 0.568E-04 0.465E-04
   -.901E+00 0.879E-02 -.278E+04   0.901E+00 -.870E-02 0.278E+04   0.302E-03 -.311E-04 0.152E+01   0.581E-04 -.248E-04 0.704E-04
   -.443E+00 -.785E+00 -.278E+04   0.443E+00 0.784E+00 0.278E+04   0.131E-03 0.276E-03 0.152E+01   0.727E-04 0.265E-04 0.717E-04
   -.192E-04 0.156E+00 -.927E+03   0.226E-06 -.155E+00 0.927E+03   0.337E-06 -.157E-03 0.202E+00   0.178E-04 -.519E-04 -.446E-04
   0.135E+00 -.778E-01 -.927E+03   -.135E+00 0.777E-01 0.927E+03   -.134E-03 0.775E-04 0.202E+00   -.753E-04 0.291E-04 -.846E-04
   0.231E-01 0.134E-01 -.928E+03   -.231E-01 -.133E-01 0.927E+03   -.527E-04 -.316E-04 0.202E+00   0.672E-06 -.994E-05 -.120E-04
   -.111E+00 0.638E-01 -.928E+03   0.110E+00 -.638E-01 0.927E+03   0.914E-04 -.522E-04 0.202E+00   -.118E-04 -.425E-04 -.489E-04
   -.135E+00 -.777E-01 -.927E+03   0.135E+00 0.777E-01 0.927E+03   0.136E-03 0.776E-04 0.202E+00   0.292E-04 0.916E-06 -.112E-03
   0.609E-04 -.128E+00 -.928E+03   -.251E-06 0.128E+00 0.927E+03   0.105E-05 0.104E-03 0.202E+00   -.620E-04 0.159E-04 -.883E-04
   0.111E+00 0.638E-01 -.928E+03   -.110E+00 -.638E-01 0.927E+03   -.898E-04 -.532E-04 0.202E+00   -.599E-05 0.378E-04 -.558E-04
   -.479E-04 -.268E-01 -.928E+03   0.251E-07 0.266E-01 0.927E+03   0.591E-06 0.610E-04 0.202E+00   0.461E-04 0.323E-04 -.475E-04
   -.232E-01 0.134E-01 -.928E+03   0.231E-01 -.133E-01 0.927E+03   0.528E-04 -.301E-04 0.202E+00   0.614E-04 -.116E-04 -.453E-04
   -.125E+00 0.723E-01 0.927E+03   0.125E+00 -.724E-01 -.927E+03   -.537E-04 0.307E-04 -.200E+00   0.977E-05 0.431E-05 -.190E-03
   0.372E-04 -.145E+00 0.927E+03   -.203E-06 0.145E+00 -.927E+03   -.177E-05 -.598E-04 -.200E+00   -.360E-04 -.382E-04 -.164E-03
   -.253E-01 -.147E-01 0.928E+03   0.253E-01 0.146E-01 -.927E+03   0.179E-04 0.154E-04 -.200E+00   -.427E-04 -.605E-05 -.133E-03
   -.152E-04 0.293E-01 0.928E+03   -.266E-06 -.293E-01 -.927E+03   -.429E-05 -.230E-04 -.200E+00   0.176E-04 0.364E-04 -.159E-03
   -.993E-01 -.573E-01 0.928E+03   0.994E-01 0.574E-01 -.927E+03   -.100E-03 -.563E-04 -.200E+00   0.280E-04 0.198E-05 -.168E-03
   0.254E-01 -.147E-01 0.928E+03   -.253E-01 0.146E-01 -.927E+03   -.311E-04 0.169E-04 -.200E+00   0.379E-04 0.981E-05 -.164E-03
   0.125E+00 0.723E-01 0.927E+03   -.125E+00 -.724E-01 -.927E+03   0.510E-04 0.324E-04 -.200E+00   -.274E-04 0.432E-04 -.215E-03
   0.993E-01 -.573E-01 0.928E+03   -.994E-01 0.574E-01 -.927E+03   0.946E-04 -.549E-04 -.200E+00   0.811E-05 -.206E-04 -.162E-03
   -.388E-05 0.115E+00 0.928E+03   0.462E-06 -.115E+00 -.927E+03   -.690E-06 0.115E-03 -.200E+00   0.487E-05 -.310E-04 -.194E-03
   0.421E+00 0.693E+00 0.278E+04   -.421E+00 -.693E+00 -.278E+04   0.324E-04 0.359E-03 -.152E+01   0.480E-04 0.430E-04 -.108E-03
   0.810E+00 0.178E-01 0.278E+04   -.811E+00 -.176E-01 -.278E+04   0.326E-03 -.153E-03 -.152E+01   0.406E-04 0.824E-05 -.787E-04
   -.272E-04 -.136E-04 0.278E+04   0.223E-05 -.129E-05 -.278E+04   -.247E-05 0.135E-05 -.152E+01   0.265E-04 0.152E-04 -.865E-04
   -.421E+00 0.693E+00 0.278E+04   0.421E+00 -.693E+00 -.278E+04   -.301E-04 0.354E-03 -.152E+01   -.522E-04 -.718E-05 -.120E-03
   0.469E-04 0.559E-04 0.278E+04   0.820E-06 -.473E-06 -.278E+04   0.119E-05 -.683E-06 -.152E+01   -.471E-04 -.541E-04 -.924E-04
   0.390E+00 -.711E+00 0.278E+04   -.390E+00 0.711E+00 -.278E+04   0.295E-03 -.206E-03 -.152E+01   -.589E-04 -.301E-04 -.890E-04
   -.408E-06 -.320E-04 0.278E+04   -.291E-05 0.168E-05 -.278E+04   -.327E-05 0.257E-05 -.152E+01   0.414E-05 0.299E-04 -.100E-03
   -.810E+00 0.179E-01 0.278E+04   0.811E+00 -.176E-01 -.278E+04   -.321E-03 -.151E-03 -.152E+01   0.645E-05 0.304E-05 -.805E-04
   -.390E+00 -.711E+00 0.278E+04   0.390E+00 0.711E+00 -.278E+04   -.294E-03 -.207E-03 -.152E+01   0.325E-04 -.810E-05 -.849E-04
   -.236E-02 0.137E-02 0.711E-01   0.276E-02 -.160E-02 -.762E-01   0.152E-03 -.879E-04 0.683E-02   -.183E-06 -.263E-06 0.221E-04
   -.424E+02 -.245E+02 0.685E+01   0.470E+02 0.271E+02 -.496E+01   -.449E+01 -.259E+01 -.183E+01   0.317E-05 0.178E-05 0.698E-05
   0.424E+02 -.245E+02 0.685E+01   -.470E+02 0.271E+02 -.496E+01   0.449E+01 -.259E+01 -.183E+01   -.323E-05 0.179E-05 0.701E-05
   0.666E-03 0.489E+02 0.685E+01   -.647E-03 -.543E+02 -.496E+01   0.102E-03 0.518E+01 -.183E+01   -.263E-07 -.375E-05 0.704E-05
   -.633E-04 0.368E-04 -.206E+02   0.595E-04 -.344E-04 0.150E+02   -.382E-05 0.220E-05 0.550E+01   -.672E-07 -.124E-06 0.303E-05
 -----------------------------------------------------------------------------------------------
   -.596E-03 0.346E-03 -.277E-02   0.247E-12 -.124E-13 -.645E-11   0.517E-03 -.299E-03 0.190E-01   -.304E-06 -.667E-06 -.232E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000161      0.000186     -0.234214
     -1.25720      2.17753      0.00000         0.000231      0.000057     -0.234215
     -2.51440      4.35506      0.00000        -0.000015      0.000007     -0.234392
      2.51440      0.00000      0.00000        -0.000155      0.000193     -0.234214
      1.25720      2.17753      0.00000         0.000002     -0.000002     -0.234092
     -0.00000      4.35506      0.00000         0.000066     -0.000230     -0.234212
      5.02879      0.00000      0.00000        -0.000016      0.000008     -0.234350
      3.77159      2.17753      0.00000        -0.000246      0.000036     -0.234213
      2.51440      4.35506      0.00000        -0.000082     -0.000234     -0.234213
      1.25720      0.72584     17.08710         0.000001     -0.000058      0.014598
      0.00000      2.90337     17.08710        -0.000048      0.000027      0.014618
     -1.25720      5.08091     17.08710         0.000029      0.000016      0.014550
      3.77159      0.72584     17.08710         0.000018     -0.000011      0.014496
      2.51440      2.90337     17.08710         0.000050      0.000028      0.014599
      1.25720      5.08091     17.08710         0.000002      0.000020      0.014479
      6.28599      0.72584     17.08710        -0.000017     -0.000012      0.014479
      5.02879      2.90337     17.08710         0.000001     -0.000034      0.014550
      3.77159      5.08091     17.08710        -0.000029      0.000017      0.014529
      2.51440      1.45169     15.03320         0.000003     -0.000002     -0.013452
      1.25720      3.62922     15.03320         0.000001     -0.000001     -0.013471
     -0.00000      5.80675     15.03320        -0.000039     -0.000022     -0.013684
      5.02879      1.45169     15.03320        -0.000000      0.000045     -0.013684
      3.77159      3.62922     15.03320        -0.000025     -0.000017     -0.013713
      2.51440      5.80675     15.03320         0.000034     -0.000019     -0.013660
      0.00000      1.45169     15.03320         0.000002     -0.000000     -0.013471
     -1.25720      3.62922     15.03320         0.000028     -0.000016     -0.013692
     -2.51440      5.80675     15.03320         0.000003      0.000031     -0.013712
      0.00000      0.00000     13.00000         0.000066     -0.000047      0.233565
     -1.25720      2.17753     13.00000        -0.000006      0.000077      0.233571
     -2.51440      4.35506     13.00000         0.000001      0.000001      0.233929
      2.51440      0.00000     13.00000        -0.000057     -0.000053      0.233571
      1.25720      2.17753     13.00000         0.000004     -0.000001      0.232976
     -0.00000      4.35506     13.00000        -0.000068     -0.000031      0.233570
      5.02879      0.00000     13.00000        -0.000001      0.000001      0.233760
      3.77159      2.17753     13.00000         0.000018      0.000078      0.233569
      2.51440      4.35506     13.00000         0.000075     -0.000032      0.233564
      1.25720      2.17753      6.50000         0.000553     -0.000319      0.001469
      2.15043      2.69326      6.86468         0.137595      0.079299      0.055335
      0.36398      2.69323      6.86468        -0.138255      0.079822      0.055544
      1.25718      1.14610      6.86468         0.000123     -0.158810      0.055335
      1.25720      2.17753      5.40596        -0.000006      0.000003     -0.170003
 -----------------------------------------------------------------------------------
    total drift:                               -0.000079      0.000046      0.013909


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -210.05233349 eV

  energy  without entropy=     -207.78802066  energy(sigma->0) =     -208.92017707
 


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


    POTLOK:  cpu time    0.55: real time    0.55


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


 stress matrix after NEB project (eV)
    -27.64113     -0.00094     -0.00014
     -0.00094    -27.64221      0.00008
     -0.00014      0.00008    -14.53389
  FORCES: max atom, RMS     0.234392    0.163973
  FORCE total and by dimension    1.049941    0.234392
  Stress total and by dimension   41.705610   27.642212
     LOOP+:  cpu time 1594.55: real time 1597.60
    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):     1608.213
                            User time (sec):     1605.746
                          System time (sec):        2.467
                         Elapsed time (sec):     1611.740
  
                   Maximum memory used (kb):      270644.
                   Average memory used (kb):           0.
  
                          Minor page faults:       332592
                          Major page faults:            7
                 Voluntary context switches:          825
