 vasp.4.6.28 25Jul05 complex 
 executed on             LinuxIFC date 2006.08.16  14:18:56
 running on    8 nodes
 distr:  one band on    2 nodes,    4 groups


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


 INCAR:
 POTCAR:   PAW_PBE Zr_sv 07Sep2000                
 POTCAR:   PAW_PBE Ni 06Sep2000                   
 POTCAR:   PAW_PBE H 15Jun2001                    
 POTCAR:   PAW_PBE Zr_sv 07Sep2000                
   VRHFIN =Zr: 4s4p5s4d                                                         
   LEXCH  = PE                                                                  
   EATOM  =  1283.3934 eV,   94.3268 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zr_sv 07Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   91.224; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    3.070; RWIGS  =    1.625    wigner-seitz radius (au A)           
   ENMAX  =  229.839; ENMIN  =  172.379 eV                                      
   RCLOC  =    2.213    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  357.078                                                            
   DEXC   =     .000                                                            
   RMAX   =    3.041    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.597    radius for radial grids                                 
   QCUT   =   -4.110; QGAM   =    8.220    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.500                                                     
     0   .000     23  2.500                                                     
     1   .000     23  2.500                                                     
     1   .000     23  2.500                                                     
     2   .000     23  2.500                                                     
     2   .000     23  2.500                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges 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
  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
    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 Ni 06Sep2000                   
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.9025 eV,   79.2236 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 06Sep2000                                                
   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  =  269.533; ENMIN  =  202.150 eV                                      
   RCLOC  =    1.681    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    -.009                                                            
   RMAX   =    2.808    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   QCUT   =   -4.451; QGAM   =    8.902    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1  -.200     23  2.300                                                     
     1   .000     23  2.300                                                     
     3   .000      7   .000                                                     
  local pseudopotential read in
  partial core-charges 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 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 =    1.000; 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 operators      |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: If you want to do an extremely accurate calculations keep the    |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 PAW_PBE Zr_sv 07Sep2000                :
 energy of atom  1       EATOM=-1283.3934
 kinetic energy error for atom=    0.0289 (will be added to EATOM!!)
 PAW_PBE Ni 06Sep2000                   :
 energy of atom  2       EATOM=-1077.9025
 kinetic energy error for atom=    0.0382 (will be added to EATOM!!)
 PAW_PBE H 15Jun2001                    :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0654 (will be added to EATOM!!)
 
 EXHCAR: internal setup
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 
 POSCAR: ZrNiH                                   
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.858  0.125-  41 2.16  43 2.16  37 2.17  38 2.17  29 2.70  30 2.70  31 2.70  32 2.70
                            25 2.77  27 2.77  17 2.97   3 3.36   3 3.36  13 3.43  14 3.43  15 3.43
   2  0.000  0.858  0.625-  42 2.16  44 2.16  37 2.17  38 2.17  29 2.70  30 2.70  31 2.70  32 2.70
                            26 2.77  28 2.77  18 2.97   4 3.36   4 3.36  13 3.43  14 3.43  15 3.43
   3  0.500  0.858  0.125-  41 2.16  43 2.16  39 2.17  40 2.17  29 2.70  30 2.70  31 2.70  32 2.70
                            25 2.77  27 2.77  19 2.97   1 3.36   1 3.36  13 3.43  14 3.43  15 3.43
   4  0.500  0.858  0.625-  42 2.16  44 2.16  39 2.17  40 2.17  29 2.70  30 2.70  31 2.70  32 2.70
                            26 2.77  28 2.77  20 2.97   2 3.36   2 3.36  13 3.43  14 3.43  15 3.43
   5  0.000  0.142  0.375-  33 2.15  45 2.16  47 2.16  34 2.17  25 2.70  26 2.70  27 2.70  28 2.70
                            29 2.77  31 2.77  21 2.97   7 3.36   7 3.36   9 3.43  10 3.43  11 3.43
   6  0.000  0.142  0.875-  46 2.16  48 2.16  34 2.17  33 2.19  25 2.70  26 2.70  27 2.70  28 2.70
                            30 2.77  32 2.77  22 2.97   8 3.36   8 3.36   9 3.43  10 3.43  11 3.43
   7  0.500  0.142  0.375-  45 2.16  47 2.16  35 2.17  36 2.17  25 2.70  26 2.70  27 2.70  28 2.70
                            29 2.77  31 2.77  23 2.97   5 3.36   5 3.36   9 3.43  10 3.43  11 3.43
   8  0.500  0.142  0.875-  46 2.16  48 2.16  35 2.17  36 2.17  25 2.70  26 2.70  27 2.70  28 2.70
                            30 2.77  32 2.77  24 2.97   6 3.36   6 3.36   9 3.43  10 3.43  11 3.43
   9  0.250  0.358  0.125-  35 2.16  33 2.16  45 2.17  46 2.17  21 2.70  22 2.70  23 2.70  24 2.70
                            17 2.77  19 2.77  25 2.97  11 3.36  11 3.36   6 3.43   7 3.43   8 3.43
  10  0.250  0.358  0.625-  34 2.16  36 2.16  45 2.17  46 2.17  21 2.70  22 2.70  23 2.70  24 2.70
                            18 2.77  20 2.77  26 2.97  12 3.36  12 3.36   6 3.43   7 3.43   8 3.43
  11  0.750  0.358  0.125-  35 2.16  33 2.16  47 2.17  48 2.17  21 2.70  22 2.70  23 2.70  24 2.70
                            17 2.77  19 2.77  27 2.97   9 3.36   9 3.36   6 3.43   7 3.43   8 3.43
  12  0.750  0.358  0.625-  34 2.16  36 2.16  47 2.17  48 2.17  21 2.70  22 2.70  23 2.70  24 2.70
                            18 2.77  20 2.77  28 2.97  10 3.36  10 3.36   6 3.43   7 3.43   8 3.43
  13  0.250  0.642  0.375-  37 2.16  39 2.16  41 2.17  42 2.17  17 2.70  18 2.70  19 2.70  20 2.70
                            21 2.77  23 2.77  29 2.97  15 3.36  15 3.36   2 3.43   3 3.43   4 3.43
  14  0.250  0.642  0.875-  38 2.16  40 2.16  41 2.17  42 2.17  17 2.70  18 2.70  19 2.70  20 2.70
                            22 2.77  24 2.77  30 2.97  16 3.36  16 3.36   2 3.43   3 3.43   4 3.43
  15  0.750  0.642  0.375-  37 2.16  39 2.16  43 2.17  44 2.17  17 2.70  18 2.70  19 2.70  20 2.70
                            21 2.77  23 2.77  31 2.97  13 3.36  13 3.36   2 3.43   3 3.43   4 3.43
  16  0.750  0.642  0.875-  38 2.16  40 2.16  43 2.17  44 2.17  17 2.70  18 2.70  19 2.70  20 2.70
                            22 2.77  24 2.77  32 2.97  14 3.36  14 3.36   2 3.43   3 3.43   4 3.43
  17  0.000  0.571  0.125-  21 2.47  22 2.47  15 2.70  16 2.70  13 2.70  14 2.70   9 2.77  11 2.77
                             1 2.97
  18  0.000  0.571  0.625-  21 2.47  22 2.47  15 2.70  16 2.70  13 2.70  14 2.70  10 2.77  12 2.77
                             2 2.97
  19  0.500  0.571  0.125-  23 2.47  24 2.47  15 2.70  16 2.70  13 2.70  14 2.70   9 2.77  11 2.77
                             3 2.97
  20  0.500  0.571  0.625-  23 2.47  24 2.47  15 2.70  16 2.70  13 2.70  14 2.70  10 2.77  12 2.77
                             4 2.97
  21  0.000  0.429  0.375-  17 2.47  18 2.47  11 2.70  12 2.70   9 2.70  10 2.70  13 2.77  15 2.77
                             5 2.97
  22  0.000  0.429  0.875-  17 2.47  18 2.47  11 2.70  12 2.70   9 2.70  10 2.70  14 2.77  16 2.77
                             6 2.97
  23  0.500  0.429  0.375-  19 2.47  20 2.47  11 2.70  12 2.70   9 2.70  10 2.70  13 2.77  15 2.77
                             7 2.97
  24  0.500  0.429  0.875-  19 2.47  20 2.47  11 2.70  12 2.70   9 2.70  10 2.70  14 2.77  16 2.77
                             8 2.97
  25  0.250  0.071  0.125-  29 2.47  30 2.47   7 2.70   8 2.70   5 2.70   6 2.70   1 2.77   3 2.77
                             9 2.97
  26  0.250  0.071  0.625-  29 2.47  30 2.47   7 2.70   8 2.70   5 2.70   6 2.70   2 2.77   4 2.77
                            10 2.97
  27  0.750  0.071  0.125-  31 2.47  32 2.47   7 2.70   8 2.70   5 2.70   6 2.70   1 2.77   3 2.77
                            11 2.97
  28  0.750  0.071  0.625-  31 2.47  32 2.47   7 2.70   8 2.70   5 2.70   6 2.70   2 2.77   4 2.77
                            12 2.97
  29  0.250  0.929  0.375-  25 2.47  26 2.47   3 2.70   4 2.70   1 2.70   2 2.70   5 2.77   7 2.77
                            13 2.97
  30  0.250  0.929  0.875-  25 2.47  26 2.47   3 2.70   4 2.70   1 2.70   2 2.70   6 2.77   8 2.77
                            14 2.97
  31  0.750  0.929  0.375-  27 2.47  28 2.47   3 2.70   4 2.70   1 2.70   2 2.70   5 2.77   7 2.77
                            15 2.97
  32  0.750  0.929  0.875-  27 2.47  28 2.47   3 2.70   4 2.70   1 2.70   2 2.70   6 2.77   8 2.77
                            16 2.97
  33  0.000  0.226  0.128-   5 2.15   9 2.16  11 2.16   6 2.19
  34  0.000  0.226  0.625-  10 2.16  12 2.16   5 2.17   6 2.17
  35  0.500  0.226  0.125-   9 2.16  11 2.16   7 2.17   8 2.17
  36  0.500  0.226  0.625-  10 2.16  12 2.16   7 2.17   8 2.17
  37  0.000  0.774  0.375-  13 2.16  15 2.16   1 2.17   2 2.17
  38  0.000  0.774  0.875-  14 2.16  16 2.16   1 2.17   2 2.17
  39  0.500  0.774  0.375-  13 2.16  15 2.16   3 2.17   4 2.17
  40  0.500  0.774  0.875-  14 2.16  16 2.16   3 2.17   4 2.17
  41  0.250  0.726  0.125-   1 2.16   3 2.16  13 2.17  14 2.17
  42  0.250  0.726  0.625-   2 2.16   4 2.16  13 2.17  14 2.17
  43  0.750  0.726  0.125-   1 2.16   3 2.16  15 2.17  16 2.17
  44  0.750  0.726  0.625-   2 2.16   4 2.16  15 2.17  16 2.17
  45  0.250  0.274  0.375-   5 2.16   7 2.16   9 2.17  10 2.17
  46  0.250  0.274  0.875-   6 2.16   8 2.16   9 2.17  10 2.17
  47  0.750  0.274  0.375-   5 2.16   7 2.16  11 2.17  12 2.17
  48  0.750  0.274  0.875-   6 2.16   8 2.16  11 2.17  12 2.17
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     6.7173400000
 B/A-ratio  =     1.1841056132
 C/A-ratio  =     1.5415223883
  
  Lattice vectors:
  
 A1 = (  -6.7173400000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -7.9540400000)
 A3 = (   0.0000000000, -10.3549300000,   0.0000000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  2 trial space group operations
 (whereof  2 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_1h.
 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.000000  0.125000      4.000000
  0.375000  0.000000  0.125000      4.000000
  0.125000  0.333333  0.125000      4.000000
  0.375000  0.333333  0.125000      4.000000
  0.125000 -0.333333  0.125000      4.000000
  0.375000 -0.333333  0.125000      4.000000
  0.125000  0.000000  0.375000      4.000000
  0.375000  0.000000  0.375000      4.000000
  0.125000  0.333333  0.375000      4.000000
  0.375000  0.333333  0.375000      4.000000
  0.125000 -0.333333  0.375000      4.000000
  0.375000 -0.333333  0.375000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.018609  0.000000  0.015715      4.000000
  0.055826  0.000000  0.015715      4.000000
  0.018609  0.032191  0.015715      4.000000
  0.055826  0.032191  0.015715      4.000000
  0.018609 -0.032191  0.015715      4.000000
  0.055826 -0.032191  0.015715      4.000000
  0.018609  0.000000  0.047146      4.000000
  0.055826  0.000000  0.047146      4.000000
  0.018609  0.032191  0.047146      4.000000
  0.055826  0.032191  0.047146      4.000000
  0.018609 -0.032191  0.047146      4.000000
  0.055826 -0.032191  0.047146      4.000000
 


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




 Dimension of arrays:
   k-Points           NKPTS =     12   number of bands    NBANDS=    220
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  96768
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10876
   dimension x,y,z NGX =    36 NGY =   56 NGZ =   48
   dimension x,y,z NGXF=    72 NGYF=  112 NGZF=   96
   support grid    NGXF=    72 NGYF=  112 NGZF=   96
   ions per type =              16  16  16
 NGX,Y,Z   is equivalent  to a cutoff of   8.91,  8.99, 10.03 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  17.82, 17.98, 20.06 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    36 NGY =   55 NGZ =   43
 SYSTEM =  unknown system                          
 POSCAR =  ZrNiH                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    medium, high low
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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  =  269.5 eV  19.81 Ry    4.45 a.u.   8.99 13.86 10.65*2*pi/ulx,y,z
   ENINI  =  269.5     initial cutoff
   ENAUG  =  544.6 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   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 = -.1E-02   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   =      0    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  =   0.50    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=  -0.103E-26a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  91.22 58.69  1.00
  Ionic Valenz
   ZVAL   =  12.00 10.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -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
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.11E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.10     timestep for ELM

  volume/ion in A,a.u.               =      11.53        77.78
  Fermi-wavevector in a.u.,eV,Ry     =   1.429048 27.785504  2.042177

 Second variation
   LSECVAR=     F    do a second variation
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   IDIPOL =      0    1-x, 2-y, 3-z
   LDIPOL =      F    correct potential



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


 Static calculation
 charge density will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 performe sub-space diagonalisation
    after 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           36
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      269.53
  volume of cell :      553.26
      direct lattice vectors                 reciprocal lattice vectors
     6.717340000  0.000000000  0.000000000     0.148868451  0.000000000  0.000000000
     0.000000000 10.354930000  0.000000000     0.000000000  0.096572357  0.000000000
     0.000000000  0.000000000  7.954040000     0.000000000  0.000000000  0.125722274

  length of vectors
     6.717340000 10.354930000  7.954040000     0.148868451  0.096572357  0.125722274


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      269.53
  volume of cell :      553.26
      direct lattice vectors                 reciprocal lattice vectors
     6.717340000  0.000000000  0.000000000     0.148868451  0.000000000  0.000000000
     0.000000000 10.354930000  0.000000000     0.000000000  0.096572357  0.000000000
     0.000000000  0.000000000  7.954040000     0.000000000  0.000000000  0.125722274

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.01860856  0.00000000  0.01571528       0.083
   0.05582567  0.00000000  0.01571528       0.083
   0.01860856  0.03219079  0.01571528       0.083
   0.05582567  0.03219079  0.01571528       0.083
   0.01860856 -0.03219079  0.01571528       0.083
   0.05582567 -0.03219079  0.01571528       0.083
   0.01860856  0.00000000  0.04714585       0.083
   0.05582567  0.00000000  0.04714585       0.083
   0.01860856  0.03219079  0.04714585       0.083
   0.05582567  0.03219079  0.04714585       0.083
   0.01860856 -0.03219079  0.04714585       0.083
   0.05582567 -0.03219079  0.04714585       0.083
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.12500000  0.00000000  0.12500000       0.083
   0.37500000  0.00000000  0.12500000       0.083
   0.12500000  0.33333333  0.12500000       0.083
   0.37500000  0.33333333  0.12500000       0.083
   0.12500000 -0.33333333  0.12500000       0.083
   0.37500000 -0.33333333  0.12500000       0.083
   0.12500000  0.00000000  0.37500000       0.083
   0.37500000  0.00000000  0.37500000       0.083
   0.12500000  0.33333333  0.37500000       0.083
   0.37500000  0.33333333  0.37500000       0.083
   0.12500000 -0.33333333  0.37500000       0.083
   0.37500000 -0.33333333  0.37500000       0.083
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.85807830  0.12500000
   0.00000000  0.85807830  0.62500000
   0.50000000  0.85807830  0.12500000
   0.50000000  0.85807830  0.62500000
   0.00000000  0.14192170  0.37500000
   0.00000000  0.14192170  0.87500000
   0.50000000  0.14192170  0.37500000
   0.50000000  0.14192170  0.87500000
   0.25000000  0.35807830  0.12500000
   0.25000000  0.35807830  0.62500000
   0.75000000  0.35807830  0.12500000
   0.75000000  0.35807830  0.62500000
   0.25000000  0.64192170  0.37500000
   0.25000000  0.64192170  0.87500000
   0.75000000  0.64192170  0.37500000
   0.75000000  0.64192170  0.87500000
   0.00000000  0.57094870  0.12500000
   0.00000000  0.57094870  0.62500000
   0.50000000  0.57094870  0.12500000
   0.50000000  0.57094870  0.62500000
   0.00000000  0.42905130  0.37500000
   0.00000000  0.42905130  0.87500000
   0.50000000  0.42905130  0.37500000
   0.50000000  0.42905130  0.87500000
   0.25000000  0.07094870  0.12500000
   0.25000000  0.07094870  0.62500000
   0.75000000  0.07094870  0.12500000
   0.75000000  0.07094870  0.62500000
   0.25000000  0.92905130  0.37500000
   0.25000000  0.92905130  0.87500000
   0.75000000  0.92905130  0.37500000
   0.75000000  0.92905130  0.87500000
   0.00000000  0.22647420  0.12751445
   0.00000000  0.22647420  0.62500000
   0.50000000  0.22647420  0.12500000
   0.50000000  0.22647420  0.62500000
   0.00000000  0.77352580  0.37500000
   0.00000000  0.77352580  0.87500000
   0.50000000  0.77352580  0.37500000
   0.50000000  0.77352580  0.87500000
   0.25000000  0.72647420  0.12500000
   0.25000000  0.72647420  0.62500000
   0.75000000  0.72647420  0.12500000
   0.75000000  0.72647420  0.62500000
   0.25000000  0.27352580  0.37500000
   0.25000000  0.27352580  0.87500000
   0.75000000  0.27352580  0.37500000
   0.75000000  0.27352580  0.87500000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  8.88534073  0.99425500
   0.00000000  8.88534073  4.97127500
   3.35867000  8.88534073  0.99425500
   3.35867000  8.88534073  4.97127500
   0.00000000  1.46958927  2.98276500
   0.00000000  1.46958927  6.95978500
   3.35867000  1.46958927  2.98276500
   3.35867000  1.46958927  6.95978500
   1.67933500  3.70787573  0.99425500
   1.67933500  3.70787573  4.97127500
   5.03800500  3.70787573  0.99425500
   5.03800500  3.70787573  4.97127500
   1.67933500  6.64705427  2.98276500
   1.67933500  6.64705427  6.95978500
   5.03800500  6.64705427  2.98276500
   5.03800500  6.64705427  6.95978500
   0.00000000  5.91213382  0.99425500
   0.00000000  5.91213382  4.97127500
   3.35867000  5.91213382  0.99425500
   3.35867000  5.91213382  4.97127500
   0.00000000  4.44279618  2.98276500
   0.00000000  4.44279618  6.95978500
   3.35867000  4.44279618  2.98276500
   3.35867000  4.44279618  6.95978500
   1.67933500  0.73466882  0.99425500
   1.67933500  0.73466882  4.97127500
   5.03800500  0.73466882  0.99425500
   5.03800500  0.73466882  4.97127500
   1.67933500  9.62026118  2.98276500
   1.67933500  9.62026118  6.95978500
   5.03800500  9.62026118  2.98276500
   5.03800500  9.62026118  6.95978500
   0.00000000  2.34512449  1.01425504
   0.00000000  2.34512449  4.97127500
   3.35867000  2.34512449  0.99425500
   3.35867000  2.34512449  4.97127500
   0.00000000  8.00980551  2.98276500
   0.00000000  8.00980551  6.95978500
   3.35867000  8.00980551  2.98276500
   3.35867000  8.00980551  6.95978500
   1.67933500  7.52258949  0.99425500
   1.67933500  7.52258949  4.97127500
   5.03800500  7.52258949  0.99425500
   5.03800500  7.52258949  4.97127500
   1.67933500  2.83234051  2.98276500
   1.67933500  2.83234051  6.95978500
   5.03800500  2.83234051  2.98276500
   5.03800500  2.83234051  6.95978500
 


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


 k-point  1 :  0.12500.00000.1250  plane waves:   5558
 k-point  2 :  0.37500.00000.1250  plane waves:   5575
 k-point  3 :  0.12500.33330.1250  plane waves:   5545
 k-point  4 :  0.37500.33330.1250  plane waves:   5569
 k-point  5 :  0.1250-.33330.1250  plane waves:   5545
 k-point  6 :  0.3750-.33330.1250  plane waves:   5569
 k-point  7 :  0.12500.00000.3750  plane waves:   5543
 k-point  8 :  0.37500.00000.3750  plane waves:   5543
 k-point  9 :  0.12500.33330.3750  plane waves:   5562
 k-point 10 :  0.37500.33330.3750  plane waves:   5566
 k-point 11 :  0.1250-.33330.3750  plane waves:   5562
 k-point 12 :  0.3750-.33330.3750  plane waves:   5566

 maximum and minimum number of plane-waves per node :   2804  2762

 maximum number of plane-waves:   5575
 maximal index in each direction: 
   IXMAX=  8   IYMAX= 14   IZMAX= 10
   IXMIN= -9   IYMIN=-14   IZMIN=-11

 NGX is ok and might be reduce to  36
 WARNING: wrap around error must be expected set NGY to  58
 NGZ is ok and might be reduce to  44

 parallel 3dFFT wavefunction:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3dFFT charge:
    minimum data exchange during FFTs selected (reduces bandwidth)

 For storing wavefunctions  234.79 MBYTES are necessary
 For predicting wavefunctions   46.54 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 27   NGZ = 21
  (NGX  = 72   NGY  =112   NGZ  = 96)
 gives a total of   9639 points
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges         1354 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.216
 Maximum number of real-space cells 3x 2x 3
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  VPU time    0.03: CPU time    0.03


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


    POTLOK:  VPU time    0.53: CPU time    0.58
    SETDIJ:  VPU time    0.06: CPU time    0.06
    EDDAV :  VPU time   93.81: CPU time  104.88
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.17: CPU time    3.31
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time   97.63: CPU time  108.89

 eigenvalue-minimisations  :  6668
 total energy-change (2. order) :-0.2946462E+03  (-0.4283593E+02)
 number of electron  367.9999037 magnetization 
 augmentation part   142.6394679 magnetization 

 Broyden mixing:
  rms(total) = 0.14305E+01    rms(broyden)= 0.14296E+01
  rms(prec ) = 0.19908E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7491.25487096
  -V(xc)+E(xc)   XCENC  =      1321.76509438
  PAW double counting   =     28249.51879153   -29037.87511086
  entropy T*S    EENTRO =         0.01421071
  eigenvalues    EBANDS =     -3021.79328542
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -294.64616419 eV

  energy without entropy =     -294.66037490  energy(sigma->0) =     -294.65090110


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




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


    POTLOK:  VPU time    0.51: CPU time    0.60
    SETDIJ:  VPU time    0.06: CPU time    0.09
    EDDAV :  VPU time  110.96: CPU time  122.85
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.32: CPU time    3.50
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  114.90: CPU time  127.12

 eigenvalue-minimisations  :  8164
 total energy-change (2. order) :-0.2644744E+02  (-0.1818753E+02)
 number of electron  367.9999264 magnetization 
 augmentation part   121.4912682 magnetization 

 Broyden mixing:
  rms(total) = 0.50950E+01    rms(broyden)= 0.50932E+01
  rms(prec ) = 0.70144E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2182
  0.2182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7667.10211076
  -V(xc)+E(xc)   XCENC  =      1330.54513163
  PAW double counting   =     28572.04663970   -29421.42348339
  entropy T*S    EENTRO =        -0.05462649
  eigenvalues    EBANDS =     -2820.08416124
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -321.09360411 eV

  energy without entropy =     -321.03897762  energy(sigma->0) =     -321.07539528


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




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


    POTLOK:  VPU time    0.37: CPU time    0.57
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  112.94: CPU time  127.04
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.34: CPU time    3.80
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  116.76: CPU time  131.55

 eigenvalue-minimisations  :  8452
 total energy-change (2. order) : 0.2104297E+02  (-0.7781043E+01)
 number of electron  367.9999071 magnetization 
 augmentation part   138.9512425 magnetization 

 Broyden mixing:
  rms(total) = 0.31697E+00    rms(broyden)= 0.30099E+00
  rms(prec ) = 0.40504E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3002
  0.2050  0.3954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7523.30384581
  -V(xc)+E(xc)   XCENC  =      1324.63619181
  PAW double counting   =     28338.50843787   -29142.86867208
  entropy T*S    EENTRO =         0.02145084
  eigenvalues    EBANDS =     -2982.02320364
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.05063457 eV

  energy without entropy =     -300.07208542  energy(sigma->0) =     -300.05778486


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




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


    POTLOK:  VPU time    0.33: CPU time    0.60
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  105.33: CPU time  118.17
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.17: CPU time    3.39
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  108.94: CPU time  122.28

 eigenvalue-minimisations  :  7632
 total energy-change (2. order) :-0.6357839E+00  (-0.7031787E+00)
 number of electron  367.9999072 magnetization 
 augmentation part   138.4553757 magnetization 

 Broyden mixing:
  rms(total) = 0.33129E+00    rms(broyden)= 0.33100E+00
  rms(prec ) = 0.47709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4430
  0.9376  0.1958  0.1958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7529.74603728
  -V(xc)+E(xc)   XCENC  =      1324.97216325
  PAW double counting   =     28358.31714894   -29162.05010666
  entropy T*S    EENTRO =         0.01896760
  eigenvalues    EBANDS =     -2977.17756074
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.68641847 eV

  energy without entropy =     -300.70538607  energy(sigma->0) =     -300.69274101


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




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


    POTLOK:  VPU time    0.41: CPU time    0.69
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  108.49: CPU time  123.14
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.42: CPU time    3.59
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  112.43: CPU time  127.57

 eigenvalue-minimisations  :  8076
 total energy-change (2. order) : 0.5617585E-01  (-0.6239429E-01)
 number of electron  367.9999075 magnetization 
 augmentation part   138.1246994 magnetization 

 Broyden mixing:
  rms(total) = 0.13564E+00    rms(broyden)= 0.13546E+00
  rms(prec ) = 0.20218E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4676
  0.2127  0.1725  0.7426  0.7426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7536.82475601
  -V(xc)+E(xc)   XCENC  =      1325.28847148
  PAW double counting   =     28380.68153178   -29183.64848961
  entropy T*S    EENTRO =         0.01817587
  eigenvalues    EBANDS =     -2971.12418256
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.63024262 eV

  energy without entropy =     -300.64841850  energy(sigma->0) =     -300.63630125


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




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


    POTLOK:  VPU time    0.37: CPU time    0.59
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  103.46: CPU time  116.85
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.15: CPU time    3.43
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  107.09: CPU time  121.02

 eigenvalue-minimisations  :  7616
 total energy-change (2. order) : 0.1386867E-01  (-0.9201205E-02)
 number of electron  367.9999077 magnetization 
 augmentation part   137.8907566 magnetization 

 Broyden mixing:
  rms(total) = 0.77977E-01    rms(broyden)= 0.77938E-01
  rms(prec ) = 0.11337E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4305
  0.7531  0.7531  0.1717  0.2080  0.2664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7538.12484984
  -V(xc)+E(xc)   XCENC  =      1325.29322624
  PAW double counting   =     28387.04982329   -29188.86772622
  entropy T*S    EENTRO =         0.01817995
  eigenvalues    EBANDS =     -2970.96403381
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.61637396 eV

  energy without entropy =     -300.63455391  energy(sigma->0) =     -300.62243394


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




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


    POTLOK:  VPU time    0.55: CPU time    0.58
    SETDIJ:  VPU time    0.06: CPU time    0.06
    EDDAV :  VPU time  104.38: CPU time  118.59
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.25: CPU time    3.62
    MIXING:  VPU time    0.01: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time  108.29: CPU time  122.93

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.1407616E-02  (-0.2434446E-02)
 number of electron  367.9999077 magnetization 
 augmentation part   137.8544257 magnetization 

 Broyden mixing:
  rms(total) = 0.64793E-01    rms(broyden)= 0.64770E-01
  rms(prec ) = 0.93370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  1.5584  1.5584  0.6106  0.2108  0.1783  0.1662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7538.37897526
  -V(xc)+E(xc)   XCENC  =      1325.29343913
  PAW double counting   =     28388.92501897   -29190.16746250
  entropy T*S    EENTRO =         0.01821866
  eigenvalues    EBANDS =     -2971.28421177
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.61496634 eV

  energy without entropy =     -300.63318499  energy(sigma->0) =     -300.62103922


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




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


    POTLOK:  VPU time    0.36: CPU time    0.55
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  103.85: CPU time  115.70
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.26: CPU time    3.49
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  107.58: CPU time  119.89

 eigenvalue-minimisations  :  7400
 total energy-change (2. order) : 0.4158377E-02  (-0.1228148E-02)
 number of electron  367.9999077 magnetization 
 augmentation part   137.8085455 magnetization 

 Broyden mixing:
  rms(total) = 0.37272E-01    rms(broyden)= 0.37258E-01
  rms(prec ) = 0.51784E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  1.7702  1.7702  0.5532  0.5532  0.2115  0.1770  0.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7540.05131485
  -V(xc)+E(xc)   XCENC  =      1325.32399949
  PAW double counting   =     28400.71721041   -29197.99769139
  entropy T*S    EENTRO =         0.01852075
  eigenvalues    EBANDS =     -2973.60053880
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.61080796 eV

  energy without entropy =     -300.62932871  energy(sigma->0) =     -300.61698155


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




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


    POTLOK:  VPU time    0.34: CPU time    0.59
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  103.79: CPU time  118.19
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.29: CPU time    3.52
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  107.52: CPU time  122.43

 eigenvalue-minimisations  :  7632
 total energy-change (2. order) :-0.4459825E-03  (-0.9105638E-03)
 number of electron  367.9999078 magnetization 
 augmentation part   137.7562635 magnetization 

 Broyden mixing:
  rms(total) = 0.43025E-01    rms(broyden)= 0.42992E-01
  rms(prec ) = 0.60359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  1.9361  1.9361  0.7658  0.7658  0.2114  0.1650  0.1756  0.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7541.26080213
  -V(xc)+E(xc)   XCENC  =      1325.36622836
  PAW double counting   =     28406.18676686   -29202.12840130
  entropy T*S    EENTRO =         0.01853628
  eigenvalues    EBANDS =     -2973.77258845
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.61125394 eV

  energy without entropy =     -300.62979023  energy(sigma->0) =     -300.61743271


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




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


    POTLOK:  VPU time    0.34: CPU time    0.59
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  111.70: CPU time  127.16
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.16: CPU time    3.47
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  115.30: CPU time  131.35

 eigenvalue-minimisations  :  8456
 total energy-change (2. order) : 0.1198696E-02  (-0.5287676E-03)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6987203 magnetization 

 Broyden mixing:
  rms(total) = 0.85560E-02    rms(broyden)= 0.84770E-02
  rms(prec ) = 0.12516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  1.9617  1.9617  0.8673  0.8673  0.5594  0.2113  0.1854  0.1757  0.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7542.83054673
  -V(xc)+E(xc)   XCENC  =      1325.42836582
  PAW double counting   =     28412.25933120   -29206.90259443
  entropy T*S    EENTRO =         0.01853700
  eigenvalues    EBANDS =     -2973.56215453
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.61005525 eV

  energy without entropy =     -300.62859224  energy(sigma->0) =     -300.61623425


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




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


    POTLOK:  VPU time    0.33: CPU time    0.60
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  104.05: CPU time  115.32
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.29: CPU time    3.70
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  107.78: CPU time  119.75

 eigenvalue-minimisations  :  7488
 total energy-change (2. order) : 0.4793707E-04  (-0.8957527E-04)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6875943 magnetization 

 Broyden mixing:
  rms(total) = 0.97938E-02    rms(broyden)= 0.97889E-02
  rms(prec ) = 0.14778E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.0561  2.0561  1.0825  1.0825  0.6151  0.2114  0.1892  0.1758  0.1670  0.1670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7543.28612133
  -V(xc)+E(xc)   XCENC  =      1325.45560741
  PAW double counting   =     28412.95820144   -29207.61265775
  entropy T*S    EENTRO =         0.01848724
  eigenvalues    EBANDS =     -2973.12253075
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.61000731 eV

  energy without entropy =     -300.62849455  energy(sigma->0) =     -300.61616972


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




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


    POTLOK:  VPU time    0.55: CPU time    0.58
    SETDIJ:  VPU time    0.06: CPU time    0.06
    EDDAV :  VPU time  104.92: CPU time  116.32
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.22: CPU time    3.62
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  108.81: CPU time  120.68

 eigenvalue-minimisations  :  7528
 total energy-change (2. order) : 0.1161638E-03  (-0.3444017E-04)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6837702 magnetization 

 Broyden mixing:
  rms(total) = 0.61956E-02    rms(broyden)= 0.61914E-02
  rms(prec ) = 0.97527E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8519
  2.3579  2.3579  1.3790  0.9026  0.7321  0.7321  0.2113  0.1860  0.1764  0.1657
  0.1698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7543.61548598
  -V(xc)+E(xc)   XCENC  =      1325.47603278
  PAW double counting   =     28413.41762868   -29208.07394523
  entropy T*S    EENTRO =         0.01845615
  eigenvalues    EBANDS =     -2972.81158397
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60989115 eV

  energy without entropy =     -300.62834729  energy(sigma->0) =     -300.61604320


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




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


    POTLOK:  VPU time    0.37: CPU time    0.60
    SETDIJ:  VPU time    0.05: CPU time    0.10
    EDDAV :  VPU time  101.33: CPU time  113.72
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.10: CPU time    3.73
    MIXING:  VPU time    0.01: CPU time    0.01
    ------------------------------------------
      LOOP:  VPU time  104.91: CPU time  118.25

 eigenvalue-minimisations  :  7272
 total energy-change (2. order) : 0.1402944E-03  (-0.5733192E-04)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6827919 magnetization 

 Broyden mixing:
  rms(total) = 0.28215E-02    rms(broyden)= 0.28201E-02
  rms(prec ) = 0.40548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  2.5422  1.5679  1.5679  1.0777  1.0777  0.6659  0.4597  0.2113  0.1858  0.1657
  0.1764  0.1713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.43632439
  -V(xc)+E(xc)   XCENC  =      1325.52985452
  PAW double counting   =     28414.39491530   -29209.01753736
  entropy T*S    EENTRO =         0.01838390
  eigenvalues    EBANDS =     -2972.07804925
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60975085 eV

  energy without entropy =     -300.62813475  energy(sigma->0) =     -300.61587882


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




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


    POTLOK:  VPU time    0.36: CPU time    0.58
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  105.48: CPU time  119.95
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.17: CPU time    3.64
    MIXING:  VPU time    0.01: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time  109.12: CPU time  124.32

 eigenvalue-minimisations  :  7816
 total energy-change (2. order) :-0.3741283E-05  (-0.1075768E-04)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6887289 magnetization 

 Broyden mixing:
  rms(total) = 0.31993E-02    rms(broyden)= 0.31975E-02
  rms(prec ) = 0.48807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.5196  1.6162  1.6162  1.2836  0.9578  0.7180  0.6517  0.2114  0.1657  0.1718
  0.1766  0.1853  0.2000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.39001305
  -V(xc)+E(xc)   XCENC  =      1325.52790768
  PAW double counting   =     28414.26808193   -29208.87293508
  entropy T*S    EENTRO =         0.01838968
  eigenvalues    EBANDS =     -2972.14019220
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60975459 eV

  energy without entropy =     -300.62814428  energy(sigma->0) =     -300.61588449


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




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


    POTLOK:  VPU time    0.47: CPU time    0.60
    SETDIJ:  VPU time    0.06: CPU time    0.06
    EDDAV :  VPU time  108.91: CPU time  120.96
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.14: CPU time    3.41
    MIXING:  VPU time    0.01: CPU time    0.03
    ------------------------------------------
      LOOP:  VPU time  112.64: CPU time  125.13

 eigenvalue-minimisations  :  7936
 total energy-change (2. order) : 0.8386793E-05  (-0.3048613E-05)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6912186 magnetization 

 Broyden mixing:
  rms(total) = 0.11450E-02    rms(broyden)= 0.11426E-02
  rms(prec ) = 0.16917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.4456  1.7845  1.7845  1.2391  0.9728  0.7981  0.5973  0.5973  0.2113  0.1657
  0.1707  0.1763  0.1853  0.1853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.30809162
  -V(xc)+E(xc)   XCENC  =      1325.52358444
  PAW double counting   =     28414.09790262   -29208.70783243
  entropy T*S    EENTRO =         0.01839679
  eigenvalues    EBANDS =     -2972.21271246
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60974621 eV

  energy without entropy =     -300.62814300  energy(sigma->0) =     -300.61587847


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




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


    POTLOK:  VPU time    0.42: CPU time    0.57
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time  101.99: CPU time  117.10
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.28: CPU time    3.59
    MIXING:  VPU time    0.01: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time  105.79: CPU time  121.39

 eigenvalue-minimisations  :  7656
 total energy-change (2. order) : 0.3400455E-05  (-0.4963884E-06)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6935572 magnetization 

 Broyden mixing:
  rms(total) = 0.10033E-02    rms(broyden)= 0.10031E-02
  rms(prec ) = 0.13627E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.4370  1.8554  1.8554  1.2103  0.9486  0.8516  0.5534  0.5534  0.4362  0.2113
  0.1658  0.1864  0.1705  0.1761  0.1808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.25854659
  -V(xc)+E(xc)   XCENC  =      1325.52174665
  PAW double counting   =     28413.92868321   -29208.57209283
  entropy T*S    EENTRO =         0.01839775
  eigenvalues    EBANDS =     -2972.22693743
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60974281 eV

  energy without entropy =     -300.62814056  energy(sigma->0) =     -300.61587539


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




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


    POTLOK:  VPU time    0.34: CPU time    0.57
    SETDIJ:  VPU time    0.04: CPU time    0.06
    EDDAV :  VPU time  103.39: CPU time  115.68
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.32: CPU time    3.62
    MIXING:  VPU time    0.01: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time  107.15: CPU time  120.01

 eigenvalue-minimisations  :  7480
 total energy-change (2. order) : 0.2086221E-05  (-0.2807433E-06)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6936302 magnetization 

 Broyden mixing:
  rms(total) = 0.89720E-03    rms(broyden)= 0.89705E-03
  rms(prec ) = 0.12155E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8309
  2.3580  2.1933  2.1933  1.1559  1.1559  0.9710  0.7055  0.7055  0.5865  0.2113
  0.1658  0.1866  0.1706  0.1762  0.1803  0.1794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.28510010
  -V(xc)+E(xc)   XCENC  =      1325.52376889
  PAW double counting   =     28413.94137190   -29208.59255494
  entropy T*S    EENTRO =         0.01839508
  eigenvalues    EBANDS =     -2972.19462798
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60974072 eV

  energy without entropy =     -300.62813581  energy(sigma->0) =     -300.61587242


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




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


    POTLOK:  VPU time    0.51: CPU time    0.63
    SETDIJ:  VPU time    0.06: CPU time    0.07
    EDDAV :  VPU time  101.18: CPU time  113.51
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.21: CPU time    3.38
    MIXING:  VPU time    0.01: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time  105.01: CPU time  117.68

 eigenvalue-minimisations  :  7288
 total energy-change (2. order) : 0.3919457E-05  (-0.6686165E-06)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6933038 magnetization 

 Broyden mixing:
  rms(total) = 0.29392E-03    rms(broyden)= 0.29365E-03
  rms(prec ) = 0.37173E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8578
  2.4724  2.2717  2.2717  1.2006  1.2006  1.1731  0.7228  0.7228  0.6410  0.6410
  0.2113  0.1658  0.1865  0.1829  0.1762  0.1709  0.1720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.36196420
  -V(xc)+E(xc)   XCENC  =      1325.52929967
  PAW double counting   =     28414.00095714   -29208.66598191
  entropy T*S    EENTRO =         0.01838792
  eigenvalues    EBANDS =     -2972.10944185
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973680 eV

  energy without entropy =     -300.62812472  energy(sigma->0) =     -300.61586611


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




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


    POTLOK:  VPU time    0.52: CPU time    0.59
    SETDIJ:  VPU time    0.06: CPU time    0.06
    EDDAV :  VPU time  101.58: CPU time  115.62
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.28: CPU time    3.45
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time  105.50: CPU time  119.81

 eigenvalue-minimisations  :  7408
 total energy-change (2. order) : 0.1066066E-05  (-0.2560622E-06)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6933061 magnetization 

 Broyden mixing:
  rms(total) = 0.18784E-03    rms(broyden)= 0.18769E-03
  rms(prec ) = 0.25022E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8316
  2.4789  2.2779  2.2779  1.2554  1.2554  1.1755  0.6746  0.6746  0.6746  0.6233
  0.3360  0.2113  0.1864  0.1828  0.1658  0.1762  0.1713  0.1713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.41061897
  -V(xc)+E(xc)   XCENC  =      1325.53241672
  PAW double counting   =     28414.07401244   -29208.73116267
  entropy T*S    EENTRO =         0.01838546
  eigenvalues    EBANDS =     -2972.07177514
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973574 eV

  energy without entropy =     -300.62812119  energy(sigma->0) =     -300.61586422


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




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


    POTLOK:  VPU time    0.55: CPU time    0.61
    SETDIJ:  VPU time    0.06: CPU time    0.06
    EDDAV :  VPU time  112.35: CPU time  125.42
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.21: CPU time    3.61
    MIXING:  VPU time    0.01: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time  116.23: CPU time  129.78

 eigenvalue-minimisations  :  8288
 total energy-change (2. order) : 0.2073284E-06  (-0.2773953E-07)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6934705 magnetization 

 Broyden mixing:
  rms(total) = 0.17293E-03    rms(broyden)= 0.17284E-03
  rms(prec ) = 0.22974E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8371
  2.4151  2.3133  2.3133  1.3876  1.3876  1.2002  0.7222  0.7222  0.7393  0.6345
  0.6345  0.2113  0.1864  0.1830  0.1763  0.1658  0.1706  0.1704  0.1704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.40950031
  -V(xc)+E(xc)   XCENC  =      1325.53233153
  PAW double counting   =     28414.07433925   -29208.73114445
  entropy T*S    EENTRO =         0.01838577
  eigenvalues    EBANDS =     -2972.07315375
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973553 eV

  energy without entropy =     -300.62812130  energy(sigma->0) =     -300.61586412


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




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


    POTLOK:  VPU time    0.35: CPU time    0.59
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time   87.15: CPU time   96.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.35: CPU time    3.36
    MIXING:  VPU time    0.01: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time   90.97: CPU time  100.38

 eigenvalue-minimisations  :  5864
 total energy-change (2. order) : 0.2483939E-06  (-0.6319811E-08)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6934677 magnetization 

 Broyden mixing:
  rms(total) = 0.96400E-04    rms(broyden)= 0.96358E-04
  rms(prec ) = 0.12096E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8670
  2.4052  2.4052  2.3700  1.8368  1.2513  1.2513  0.8745  0.8745  0.7262  0.6612
  0.6612  0.5798  0.2113  0.1865  0.1658  0.1827  0.1711  0.1711  0.1762  0.1773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.40483433
  -V(xc)+E(xc)   XCENC  =      1325.53202441
  PAW double counting   =     28414.06985675   -29208.72745830
  entropy T*S    EENTRO =         0.01838630
  eigenvalues    EBANDS =     -2972.07671655
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973528 eV

  energy without entropy =     -300.62812158  energy(sigma->0) =     -300.61586405


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




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


    POTLOK:  VPU time    0.46: CPU time    0.59
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time   59.82: CPU time   68.04
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.26: CPU time    3.45
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time   63.66: CPU time   72.24

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.3690002E-06  (-0.2642470E-08)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6934647 magnetization 

 Broyden mixing:
  rms(total) = 0.46477E-04    rms(broyden)= 0.46448E-04
  rms(prec ) = 0.63323E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8517
  2.4319  2.4319  2.3632  1.8936  1.2427  1.2427  0.9220  0.9220  0.7387  0.6343
  0.6343  0.6255  0.3611  0.2113  0.1865  0.1658  0.1828  0.1712  0.1715  0.1764
  0.1754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.39970212
  -V(xc)+E(xc)   XCENC  =      1325.53171827
  PAW double counting   =     28414.06319876   -29208.72352794
  entropy T*S    EENTRO =         0.01838679
  eigenvalues    EBANDS =     -2972.07881510
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973491 eV

  energy without entropy =     -300.62812170  energy(sigma->0) =     -300.61586384


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




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


    POTLOK:  VPU time    0.54: CPU time    0.56
    SETDIJ:  VPU time    0.06: CPU time    0.06
    EDDAV :  VPU time   54.45: CPU time   62.33
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.30: CPU time    3.46
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time   58.41: CPU time   66.51

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.7716153E-07  (-0.1669006E-08)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6934731 magnetization 

 Broyden mixing:
  rms(total) = 0.41159E-04    rms(broyden)= 0.41102E-04
  rms(prec ) = 0.57700E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8657
  2.6188  2.3247  2.3247  2.0864  1.3105  1.1622  1.1622  0.9665  0.7577  0.7577
  0.6674  0.6674  0.6013  0.2113  0.1658  0.1865  0.1828  0.1713  0.1713  0.1760
  0.1765  0.1961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.39942497
  -V(xc)+E(xc)   XCENC  =      1325.53170488
  PAW double counting   =     28414.06276791   -29208.72309944
  entropy T*S    EENTRO =         0.01838689
  eigenvalues    EBANDS =     -2972.07907654
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973483 eV

  energy without entropy =     -300.62812173  energy(sigma->0) =     -300.61586380


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




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


    POTLOK:  VPU time    0.41: CPU time    0.64
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time   54.59: CPU time   62.68
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.21: CPU time    3.45
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time   58.33: CPU time   66.91

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.7233029E-07  (-0.7264423E-09)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6934890 magnetization 

 Broyden mixing:
  rms(total) = 0.17762E-04    rms(broyden)= 0.17738E-04
  rms(prec ) = 0.25708E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8707
  2.6592  2.3863  2.3863  1.8888  1.5260  1.2256  1.2256  0.9084  0.7812  0.7812
  0.6909  0.6909  0.6416  0.5972  0.2113  0.1658  0.1960  0.1865  0.1828  0.1713
  0.1713  0.1764  0.1756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.39994473
  -V(xc)+E(xc)   XCENC  =      1325.53173661
  PAW double counting   =     28414.06342771   -29208.72300254
  entropy T*S    EENTRO =         0.01838701
  eigenvalues    EBANDS =     -2972.07934525
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973476 eV

  energy without entropy =     -300.62812177  energy(sigma->0) =     -300.61586376


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




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


    POTLOK:  VPU time    0.34: CPU time    0.61
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time   54.52: CPU time   63.01
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.33: CPU time    3.73
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time   58.31: CPU time   67.51

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.5346374E-07  (-0.5718141E-09)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6934807 magnetization 

 Broyden mixing:
  rms(total) = 0.14609E-04    rms(broyden)= 0.14604E-04
  rms(prec ) = 0.20157E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8572
  2.6738  2.4477  2.4477  1.7584  1.7584  1.2333  1.2333  0.8334  0.8334  0.8560
  0.7271  0.7271  0.6414  0.6036  0.2113  0.1983  0.1865  0.1828  0.1658  0.1765
  0.1758  0.1712  0.1712  0.1595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.40009201
  -V(xc)+E(xc)   XCENC  =      1325.53172653
  PAW double counting   =     28414.06397651   -29208.72283614
  entropy T*S    EENTRO =         0.01838707
  eigenvalues    EBANDS =     -2972.07990320
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973481 eV

  energy without entropy =     -300.62812189  energy(sigma->0) =     -300.61586384


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




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


    POTLOK:  VPU time    0.55: CPU time    0.61
    SETDIJ:  VPU time    0.06: CPU time    0.06
    EDDAV :  VPU time   54.82: CPU time   62.13
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    3.24: CPU time    3.47
    MIXING:  VPU time    0.02: CPU time    0.02
    ------------------------------------------
      LOOP:  VPU time   58.73: CPU time   66.36

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1097214E-07  (-0.3107982E-09)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6934726 magnetization 

 Broyden mixing:
  rms(total) = 0.94596E-05    rms(broyden)= 0.94560E-05
  rms(prec ) = 0.12719E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8451
  2.6823  2.4869  2.4869  1.7660  1.7660  1.2213  1.2213  0.8624  0.8624  0.8274
  0.7289  0.7289  0.6051  0.6051  0.4976  0.2113  0.1961  0.1658  0.1865  0.1828
  0.1713  0.1713  0.1764  0.1755  0.1415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.40013551
  -V(xc)+E(xc)   XCENC  =      1325.53172430
  PAW double counting   =     28414.06408124   -29208.72279706
  entropy T*S    EENTRO =         0.01838708
  eigenvalues    EBANDS =     -2972.08000131
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973483 eV

  energy without entropy =     -300.62812191  energy(sigma->0) =     -300.61586385


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




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


    POTLOK:  VPU time    0.31: CPU time    0.59
    SETDIJ:  VPU time    0.05: CPU time    0.06
    EDDAV :  VPU time   55.41: CPU time   62.79
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time   55.81: CPU time   63.50

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.9466021E-08  (-0.1890752E-09)
 number of electron  367.9999078 magnetization 
 augmentation part   137.6934726 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3428.19896438
  Ewald energy   TEWEN  =    -31721.64833747
  -1/2 Hartree   DENC   =     -7544.40019159
  -V(xc)+E(xc)   XCENC  =      1325.53172178
  PAW double counting   =     28414.06417644   -29208.72276946
  entropy T*S    EENTRO =         0.01838710
  eigenvalues    EBANDS =     -2972.08006552
  atomic energy  EATOM  =     37978.42837952
  ---------------------------------------------------
  free energy    TOTEN  =      -300.60973484 eV

  energy without entropy =     -300.62812193  energy(sigma->0) =     -300.61586387


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




 average (electrostatic) potential at core
  the test charge radii are     1.2091  0.9791  0.5201
  (the norm of the test charge is              1.0000)
       1 -36.4170       2 -36.4170       3 -36.4170       4 -36.4170       5 -36.4109
       6 -36.4228       7 -36.4167       8 -36.4174       9 -36.4171      10 -36.4170
      11 -36.4171      12 -36.4170      13 -36.4171      14 -36.4170      15 -36.4171
      16 -36.4170      17 -42.3080      18 -42.3081      19 -42.3081      20 -42.3080
      21 -42.3067      22 -42.3094      23 -42.3080      24 -42.3081      25 -42.3080
      26 -42.3080      27 -42.3080      28 -42.3080      29 -42.3081      30 -42.3080
      31 -42.3081      32 -42.3080      33 -32.2968      34 -32.2963      35 -32.2963
      36 -32.2963      37 -32.2964      38 -32.2963      39 -32.2962      40 -32.2964
      41 -32.2963      42 -32.2963      43 -32.2963      44 -32.2963      45 -32.2954
      46 -32.2972      47 -32.2954      48 -32.2972
 
 
 
 E-fermi :   4.8700     XC(G=0): -12.0664     alpha+bet :-12.1617
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.1250    0.0000    0.1250
  band No.  band energies     occupation 
      1     -43.8355      2.00000
      2     -43.8216      2.00000
      3     -43.8087      2.00000
      4     -43.8058      2.00000
      5     -43.7999      2.00000
      6     -43.7974      2.00000
      7     -43.7915      2.00000
      8     -43.7907      2.00000
      9     -43.7824      2.00000
     10     -43.7797      2.00000
     11     -43.7785      2.00000
     12     -43.7779      2.00000
     13     -43.7772      2.00000
     14     -43.7761      2.00000
     15     -43.7745      2.00000
     16     -43.7689      2.00000
     17     -22.2287      2.00000
     18     -22.2237      2.00000
     19     -22.2011      2.00000
     20     -22.1996      2.00000
     21     -22.1966      2.00000
     22     -22.1934      2.00000
     23     -22.1922      2.00000
     24     -22.1881      2.00000
     25     -22.1574      2.00000
     26     -22.1570      2.00000
     27     -22.1520      2.00000
     28     -22.1403      2.00000
     29     -22.1242      2.00000
     30     -22.1023      2.00000
     31     -22.0654      2.00000
     32     -22.0458      2.00000
     33     -22.0277      2.00000
     34     -22.0109      2.00000
     35     -21.9964      2.00000
     36     -21.9887      2.00000
     37     -21.9811      2.00000
     38     -21.9784      2.00000
     39     -21.9726      2.00000
     40     -21.9615      2.00000
     41     -21.9559      2.00000
     42     -21.9383      2.00000
     43     -21.9346      2.00000
     44     -21.9271      2.00000
     45     -21.9213      2.00000
     46     -21.9167      2.00000
     47     -21.9063      2.00000
     48     -21.9046      2.00000
     49     -21.9042      2.00000
     50     -21.8796      2.00000
     51     -21.8793      2.00000
     52     -21.8451      2.00000
     53     -21.8382      2.00000
     54     -21.8381      2.00000
     55     -21.8306      2.00000
     56     -21.8301      2.00000
     57     -21.8106      2.00000
     58     -21.7871      2.00000
     59     -21.7868      2.00000
     60     -21.7852      2.00000
     61     -21.7718      2.00000
     62     -21.7685      2.00000
     63     -21.7435      2.00000
     64     -21.7268      2.00000
     65      -3.7225      2.00000
     66      -2.9171      2.00000
     67      -1.9784      2.00000
     68      -1.7716      2.00000
     69      -1.6722      2.00000
     70      -1.5730      2.00000
     71      -1.3642      2.00000
     72      -1.3443      2.00000
     73      -1.2125      2.00000
     74      -1.2107      2.00000
     75      -1.1269      2.00000
     76      -1.0568      2.00000
     77      -0.8762      2.00000
     78      -0.7230      2.00000
     79      -0.7167      2.00000
     80      -0.6377      2.00000
     81      -0.3523      2.00000
     82       0.5882      2.00000
     83       0.6016      2.00000
     84       0.6736      2.00000
     85       0.7488      2.00000
     86       1.0287      2.00000
     87       1.0587      2.00000
     88       1.0807      2.00000
     89       1.1022      2.00000
     90       1.2293      2.00000
     91       1.2482      2.00000
     92       1.4037      2.00000
     93       1.4308      2.00000
     94       1.6461      2.00000
     95       1.8232      2.00000
     96       1.8988      2.00000
     97       1.9062      2.00000
     98       1.9407      2.00000
     99       1.9505      2.00000
    100       1.9827      2.00000
    101       2.0323      2.00000
    102       2.0758      2.00000
    103       2.0780      2.00000
    104       2.0896      2.00000
    105       2.0924      2.00000
    106       2.1014      2.00000
    107       2.1022      2.00000
    108       2.1348      2.00000
    109       2.1356      2.00000
    110       2.1519      2.00000
    111       2.2792      2.00000
    112       2.3366      2.00000
    113       2.4104      2.00000
    114       2.4111      2.00000
    115       2.4363      2.00000
    116       2.4550      2.00000
    117       2.4562      2.00000
    118       2.4626      2.00000
    119       2.5488      2.00000
    120       2.5496      2.00000
    121       2.5688      2.00000
    122       2.6071      2.00000
    123       2.6104      2.00000
    124       2.6139      2.00000
    125       2.6293      2.00000
    126       2.6300      2.00000
    127       2.6434      2.00000
    128       2.6613      2.00000
    129       2.8267      2.00000
    130       2.8428      2.00000
    131       2.8471      2.00000
    132       3.0329      2.00000
    133       3.1217      2.00000
    134       3.1463      2.00000
    135       3.1669      2.00000
    136       3.1719      2.00000
    137       3.1824      2.00000
    138       3.1942      2.00000
    139       3.2540      2.00000
    140       3.2617      2.00000
    141       3.2619      2.00000
    142       3.2636      2.00000
    143       3.3159      2.00000
    144       3.3165      2.00000
    145       3.3232      2.00000
    146       3.3547      2.00000
    147       3.3646      2.00000
    148       3.3879      2.00000
    149       3.3909      2.00000
    150       3.4075      2.00000
    151       3.4376      2.00000
    152       3.4485      2.00000
    153       3.4650      2.00000
    154       3.4739      2.00000
    155       3.4847      2.00000
    156       3.4894      2.00000
    157       3.5400      2.00000
    158       3.5461      2.00000
    159       3.5615      2.00000
    160       3.5737      2.00000
    161       3.5803      2.00000
    162       3.5945      2.00000
    163       3.6354      2.00000
    164       3.6458      2.00000
    165       3.7471      2.00000
    166       3.7527      2.00000
    167       3.7671      2.00000
    168       3.7781      2.00000
    169       3.7929      2.00000
    170       3.8159      2.00000
    171       3.8380      2.00000
    172       3.8515      2.00000
    173       3.8838      2.00000
    174       3.8964      2.00000
    175       3.9432      2.00000
    176       3.9948      2.00000
    177       4.2139      2.00004
    178       4.4035      2.00474
    179       4.5705      2.05552
    180       4.6072      2.06873
    181       4.6819      2.03561
    182       4.7010      2.00141
    183       4.7834      1.66261
    184       4.7974      1.57187
    185       4.8806      0.91082
    186       5.0494     -0.02174
    187       5.0688     -0.04895
    188       5.0925     -0.06639
    189       5.2195     -0.03309
    190       5.2385     -0.02572
    191       5.3678     -0.00243
    192       5.4953     -0.00009
    193       5.5897      0.00000
    194       5.6156      0.00000
    195       5.6264      0.00000
    196       5.7009      0.00000
    197       5.8914      0.00000
    198       5.9148      0.00000
    199       5.9612      0.00000
    200       6.0635      0.00000
    201       6.2373      0.00000
    202       6.4250      0.00000
    203       6.4503      0.00000
    204       6.5313      0.00000
    205       6.5528      0.00000
    206       6.5717      0.00000
    207       6.6895      0.00000
    208       6.7844      0.00000
    209       6.8183      0.00000
    210       6.8772      0.00000
    211       7.0331      0.00000
    212       7.0786      0.00000
    213       7.0896      0.00000
    214       7.1746      0.00000
    215       7.3073      0.00000
    216       7.4092      0.00000
    217       7.4894      0.00000
    218       7.5220      0.00000
    219       7.5471      0.00000
    220       7.6027      0.00000

 k-point   2 :       0.3750    0.0000    0.1250
  band No.  band energies     occupation 
      1     -43.8243      2.00000
      2     -43.8108      2.00000
      3     -43.8070      2.00000
      4     -43.8004      2.00000
      5     -43.7977      2.00000
      6     -43.7942      2.00000
      7     -43.7927      2.00000
      8     -43.7904      2.00000
      9     -43.7887      2.00000
     10     -43.7869      2.00000
     11     -43.7856      2.00000
     12     -43.7836      2.00000
     13     -43.7818      2.00000
     14     -43.7804      2.00000
     15     -43.7733      2.00000
     16     -43.7687      2.00000
     17     -22.2007      2.00000
     18     -22.2004      2.00000
     19     -22.1811      2.00000
     20     -22.1707      2.00000
     21     -22.1409      2.00000
     22     -22.1403      2.00000
     23     -22.1387      2.00000
     24     -22.1316      2.00000
     25     -22.1271      2.00000
     26     -22.1143      2.00000
     27     -22.1122      2.00000
     28     -22.0831      2.00000
     29     -22.0759      2.00000
     30     -22.0755      2.00000
     31     -22.0453      2.00000
     32     -22.0415      2.00000
     33     -22.0383      2.00000
     34     -22.0140      2.00000
     35     -22.0082      2.00000
     36     -21.9928      2.00000
     37     -21.9727      2.00000
     38     -21.9640      2.00000
     39     -21.9583      2.00000
     40     -21.9579      2.00000
     41     -21.9573      2.00000
     42     -21.9533      2.00000
     43     -21.9409      2.00000
     44     -21.9389      2.00000
     45     -21.9346      2.00000
     46     -21.9171      2.00000
     47     -21.9111      2.00000
     48     -21.9085      2.00000
     49     -21.9061      2.00000
     50     -21.9035      2.00000
     51     -21.8936      2.00000
     52     -21.8735      2.00000
     53     -21.8708      2.00000
     54     -21.8681      2.00000
     55     -21.8633      2.00000
     56     -21.8563      2.00000
     57     -21.8530      2.00000
     58     -21.8452      2.00000
     59     -21.8425      2.00000
     60     -21.8311      2.00000
     61     -21.8216      2.00000
     62     -21.8124      2.00000
     63     -21.7872      2.00000
     64     -21.7785      2.00000
     65      -3.2678      2.00000
     66      -2.6246      2.00000
     67      -2.5128      2.00000
     68      -2.1678      2.00000
     69      -1.6219      2.00000
     70      -1.3840      2.00000
     71      -1.2105      2.00000
     72      -1.1763      2.00000
     73      -1.1336      2.00000
     74      -1.0788      2.00000
     75      -1.0477      2.00000
     76      -0.9854      2.00000
     77      -0.9381      2.00000
     78      -0.9170      2.00000
     79      -0.8002      2.00000
     80      -0.6800      2.00000
     81       0.0303      2.00000
     82       0.5606      2.00000
     83       0.6418      2.00000
     84       0.7099      2.00000
     85       0.9076      2.00000
     86       0.9595      2.00000
     87       0.9811      2.00000
     88       1.1086      2.00000
     89       1.1199      2.00000
     90       1.1950      2.00000
     91       1.4337      2.00000
     92       1.6069      2.00000
     93       1.6173      2.00000
     94       1.7545      2.00000
     95       1.8091      2.00000
     96       1.8285      2.00000
     97       1.8387      2.00000
     98       1.9522      2.00000
     99       1.9621      2.00000
    100       1.9756      2.00000
    101       2.0233      2.00000
    102       2.0606      2.00000
    103       2.0649      2.00000
    104       2.0691      2.00000
    105       2.1925      2.00000
    106       2.2018      2.00000
    107       2.2387      2.00000
    108       2.2737      2.00000
    109       2.2932      2.00000
    110       2.3190      2.00000
    111       2.3947      2.00000
    112       2.4132      2.00000
    113       2.4372      2.00000
    114       2.4571      2.00000
    115       2.4576      2.00000
    116       2.4674      2.00000
    117       2.5025      2.00000
    118       2.5257      2.00000
    119       2.5297      2.00000
    120       2.5716      2.00000
    121       2.5807      2.00000
    122       2.5846      2.00000
    123       2.6353      2.00000
    124       2.6478      2.00000
    125       2.6622      2.00000
    126       2.7187      2.00000
    127       2.7230      2.00000
    128       2.7350      2.00000
    129       2.7574      2.00000
    130       2.7780      2.00000
    131       2.8205      2.00000
    132       2.8399      2.00000
    133       2.8600      2.00000
    134       2.9094      2.00000
    135       2.9527      2.00000
    136       2.9722      2.00000
    137       3.0039      2.00000
    138       3.0511      2.00000
    139       3.0591      2.00000
    140       3.0651      2.00000
    141       3.0743      2.00000
    142       3.1130      2.00000
    143       3.1146      2.00000
    144       3.1400      2.00000
    145       3.1665      2.00000
    146       3.1966      2.00000
    147       3.2375      2.00000
    148       3.2781      2.00000
    149       3.2939      2.00000
    150       3.3114      2.00000
    151       3.3360      2.00000
    152       3.3460      2.00000
    153       3.3674      2.00000
    154       3.4106      2.00000
    155       3.4368      2.00000
    156       3.4720      2.00000
    157       3.4935      2.00000
    158       3.5187      2.00000
    159       3.5202      2.00000
    160       3.5453      2.00000
    161       3.5492      2.00000
    162       3.5522      2.00000
    163       3.6056      2.00000
    164       3.6128      2.00000
    165       3.6743      2.00000
    166       3.6816      2.00000
    167       3.7036      2.00000
    168       3.7815      2.00000
    169       3.7888      2.00000
    170       3.7959      2.00000
    171       3.8155      2.00000
    172       3.8313      2.00000
    173       3.8708      2.00000
    174       3.8782      2.00000
    175       3.9439      2.00000
    176       4.1646      2.00001
    177       4.4049      2.00486
    178       4.5866      2.06227
    179       4.5906      2.06375
    180       4.6828      2.03439
    181       4.7545      1.81928
    182       4.7711      1.73428
    183       4.7865      1.64347
    184       4.8375      1.27160
    185       4.8749      0.95902
    186       4.9486      0.38834
    187       5.3210     -0.00645
    188       5.3519     -0.00344
    189       5.4132     -0.00084
    190       5.4686     -0.00019
    191       5.4718     -0.00018
    192       5.6114      0.00000
    193       5.6466      0.00000
    194       5.7070      0.00000
    195       5.7151      0.00000
    196       5.7338      0.00000
    197       5.7565      0.00000
    198       5.8538      0.00000
    199       5.8794      0.00000
    200       5.9397      0.00000
    201       6.0271      0.00000
    202       6.1655      0.00000
    203       6.2873      0.00000
    204       6.3297      0.00000
    205       6.3785      0.00000
    206       6.3791      0.00000
    207       6.5092      0.00000
    208       6.8392      0.00000
    209       6.9173      0.00000
    210       6.9853      0.00000
    211       6.9861      0.00000
    212       7.0995      0.00000
    213       7.1476      0.00000
    214       7.3275      0.00000
    215       7.4585      0.00000
    216       7.5460      0.00000
    217       7.5473      0.00000
    218       7.5817      0.00000
    219       7.5943      0.00000
    220       7.6090      0.00000

 k-point   3 :       0.1250    0.3333    0.1250
  band No.  band energies     occupation 
      1     -43.8327      2.00000
      2     -43.8260      2.00000
      3     -43.8081      2.00000
      4     -43.8067      2.00000
      5     -43.7991      2.00000
      6     -43.7978      2.00000
      7     -43.7894      2.00000
      8     -43.7872      2.00000
      9     -43.7858      2.00000
     10     -43.7809      2.00000
     11     -43.7789      2.00000
     12     -43.7781      2.00000
     13     -43.7762      2.00000
     14     -43.7755      2.00000
     15     -43.7736      2.00000
     16     -43.7702      2.00000
     17     -22.2174      2.00000
     18     -22.2019      2.00000
     19     -22.1986      2.00000
     20     -22.1974      2.00000
     21     -22.1903      2.00000
     22     -22.1884      2.00000
     23     -22.1869      2.00000
     24     -22.1858      2.00000
     25     -22.1756      2.00000
     26     -22.1683      2.00000
     27     -22.1639      2.00000
     28     -22.1483      2.00000
     29     -22.1416      2.00000
     30     -22.1016      2.00000
     31     -22.0887      2.00000
     32     -22.0566      2.00000
     33     -22.0199      2.00000
     34     -22.0071      2.00000
     35     -22.0017      2.00000
     36     -21.9948      2.00000
     37     -21.9917      2.00000
     38     -21.9821      2.00000
     39     -21.9605      2.00000
     40     -21.9560      2.00000
     41     -21.9432      2.00000
     42     -21.9276      2.00000
     43     -21.9244      2.00000
     44     -21.9209      2.00000
     45     -21.9162      2.00000
     46     -21.9119      2.00000
     47     -21.8940      2.00000
     48     -21.8926      2.00000
     49     -21.8811      2.00000
     50     -21.8805      2.00000
     51     -21.8787      2.00000
     52     -21.8700      2.00000
     53     -21.8431      2.00000
     54     -21.8401      2.00000
     55     -21.8363      2.00000
     56     -21.8239      2.00000
     57     -21.8190      2.00000
     58     -21.8011      2.00000
     59     -21.7875      2.00000
     60     -21.7874      2.00000
     61     -21.7709      2.00000
     62     -21.7690      2.00000
     63     -21.7386      2.00000
     64     -21.7304      2.00000
     65      -3.5679      2.00000
     66      -3.1841      2.00000
     67      -1.8920      2.00000
     68      -1.7545      2.00000
     69      -1.7067      2.00000
     70      -1.6922      2.00000
     71      -1.3205      2.00000
     72      -1.2779      2.00000
     73      -1.2456      2.00000
     74      -1.1328      2.00000
     75      -1.0876      2.00000
     76      -1.0864      2.00000
     77      -0.8371      2.00000
     78      -0.7568      2.00000
     79      -0.6976      2.00000
     80      -0.6552      2.00000
     81      -0.1157      2.00000
     82       0.5844      2.00000
     83       0.6393      2.00000
     84       0.6999      2.00000
     85       0.7214      2.00000
     86       0.7856      2.00000
     87       0.9158      2.00000
     88       0.9725      2.00000
     89       1.0776      2.00000
     90       1.1517      2.00000
     91       1.1995      2.00000
     92       1.2306      2.00000
     93       1.5603      2.00000
     94       1.5728      2.00000
     95       1.8732      2.00000
     96       1.8968      2.00000
     97       1.9135      2.00000
     98       1.9528      2.00000
     99       2.0352      2.00000
    100       2.0396      2.00000
    101       2.0679      2.00000
    102       2.0741      2.00000
    103       2.0961      2.00000
    104       2.1026      2.00000
    105       2.1121      2.00000
    106       2.1458      2.00000
    107       2.1502      2.00000
    108       2.1555      2.00000
    109       2.2064      2.00000
    110       2.2928      2.00000
    111       2.3183      2.00000
    112       2.3512      2.00000
    113       2.3516      2.00000
    114       2.4075      2.00000
    115       2.4312      2.00000
    116       2.5001      2.00000
    117       2.5217      2.00000
    118       2.5486      2.00000
    119       2.5550      2.00000
    120       2.5755      2.00000
    121       2.5945      2.00000
    122       2.6009      2.00000
    123       2.6178      2.00000
    124       2.6270      2.00000
    125       2.6280      2.00000
    126       2.6520      2.00000
    127       2.6523      2.00000
    128       2.7313      2.00000
    129       2.8122      2.00000
    130       2.8346      2.00000
    131       2.8386      2.00000
    132       2.8676      2.00000
    133       2.9775      2.00000
    134       3.1021      2.00000
    135       3.1514      2.00000
    136       3.1540      2.00000
    137       3.1598      2.00000
    138       3.1739      2.00000
    139       3.1788      2.00000
    140       3.1849      2.00000
    141       3.1910      2.00000
    142       3.2130      2.00000
    143       3.2870      2.00000
    144       3.3150      2.00000
    145       3.3601      2.00000
    146       3.3784      2.00000
    147       3.3815      2.00000
    148       3.3835      2.00000
    149       3.4080      2.00000
    150       3.4095      2.00000
    151       3.4315      2.00000
    152       3.4510      2.00000
    153       3.4524      2.00000
    154       3.4569      2.00000
    155       3.4822      2.00000
    156       3.4987      2.00000
    157       3.5305      2.00000
    158       3.5593      2.00000
    159       3.5720      2.00000
    160       3.6008      2.00000
    161       3.6206      2.00000
    162       3.6303      2.00000
    163       3.6596      2.00000
    164       3.7084      2.00000
    165       3.7301      2.00000
    166       3.7532      2.00000
    167       3.7734      2.00000
    168       3.7788      2.00000
    169       3.8255      2.00000
    170       3.8669      2.00000
    171       3.8967      2.00000
    172       3.9009      2.00000
    173       3.9034      2.00000
    174       3.9217      2.00000
    175       4.0669      2.00000
    176       4.0775      2.00000
    177       4.2914      2.00034
    178       4.4411      2.00975
    179       4.4608      2.01374
    180       4.5105      2.02905
    181       4.5754      2.05766
    182       4.7908      1.61581
    183       4.8303      1.32889
    184       4.8427      1.22911
    185       4.9616      0.30772
    186       4.9958      0.13503
    187       5.1328     -0.06876
    188       5.1657     -0.05723
    189       5.2119     -0.03627
    190       5.2627     -0.01798
    191       5.3384     -0.00456
    192       5.3600     -0.00289
    193       5.3910     -0.00143
    194       5.5681     -0.00001
    195       5.7051      0.00000
    196       5.7350      0.00000
    197       5.8111      0.00000
    198       5.9047      0.00000
    199       5.9572      0.00000
    200       6.0191      0.00000
    201       6.0365      0.00000
    202       6.0872      0.00000
    203       6.1147      0.00000
    204       6.2316      0.00000
    205       6.3907      0.00000
    206       6.4500      0.00000
    207       6.6434      0.00000
    208       6.6872      0.00000
    209       6.8907      0.00000
    210       7.0493      0.00000
    211       7.1007      0.00000
    212       7.1079      0.00000
    213       7.2162      0.00000
    214       7.2853      0.00000
    215       7.3449      0.00000
    216       7.4282      0.00000
    217       7.6507      0.00000
    218       7.6875      0.00000
    219       7.7271      0.00000
    220       7.8499      0.00000

 k-point   4 :       0.3750    0.3333    0.1250
  band No.  band energies     occupation 
      1     -43.8217      2.00000
      2     -43.8152      2.00000
      3     -43.8048      2.00000
      4     -43.8001      2.00000
      5     -43.7991      2.00000
      6     -43.7980      2.00000
      7     -43.7920      2.00000
      8     -43.7909      2.00000
      9     -43.7881      2.00000
     10     -43.7869      2.00000
     11     -43.7831      2.00000
     12     -43.7821      2.00000
     13     -43.7812      2.00000
     14     -43.7768      2.00000
     15     -43.7757      2.00000
     16     -43.7709      2.00000
     17     -22.1926      2.00000
     18     -22.1754      2.00000
     19     -22.1746      2.00000
     20     -22.1586      2.00000
     21     -22.1568      2.00000
     22     -22.1551      2.00000
     23     -22.1383      2.00000
     24     -22.1327      2.00000
     25     -22.1286      2.00000
     26     -22.1243      2.00000
     27     -22.1093      2.00000
     28     -22.0920      2.00000
     29     -22.0863      2.00000
     30     -22.0839      2.00000
     31     -22.0706      2.00000
     32     -22.0416      2.00000
     33     -22.0371      2.00000
     34     -22.0190      2.00000
     35     -22.0088      2.00000
     36     -21.9920      2.00000
     37     -21.9748      2.00000
     38     -21.9693      2.00000
     39     -21.9562      2.00000
     40     -21.9475      2.00000
     41     -21.9468      2.00000
     42     -21.9432      2.00000
     43     -21.9360      2.00000
     44     -21.9332      2.00000
     45     -21.9174      2.00000
     46     -21.9165      2.00000
     47     -21.9158      2.00000
     48     -21.9112      2.00000
     49     -21.9103      2.00000
     50     -21.8995      2.00000
     51     -21.8788      2.00000
     52     -21.8783      2.00000
     53     -21.8739      2.00000
     54     -21.8623      2.00000
     55     -21.8516      2.00000
     56     -21.8480      2.00000
     57     -21.8466      2.00000
     58     -21.8455      2.00000
     59     -21.8383      2.00000
     60     -21.8365      2.00000
     61     -21.8274      2.00000
     62     -21.8146      2.00000
     63     -21.8020      2.00000
     64     -21.7946      2.00000
     65      -3.1394      2.00000
     66      -2.8283      2.00000
     67      -2.4382      2.00000
     68      -2.2692      2.00000
     69      -1.5658      2.00000
     70      -1.4475      2.00000
     71      -1.1322      2.00000
     72      -1.1189      2.00000
     73      -1.0914      2.00000
     74      -1.0753      2.00000
     75      -1.0141      2.00000
     76      -0.9995      2.00000
     77      -0.9949      2.00000
     78      -0.9482      2.00000
     79      -0.7723      2.00000
     80      -0.7119      2.00000
     81       0.2236      2.00000
     82       0.5929      2.00000
     83       0.6670      2.00000
     84       0.7188      2.00000
     85       0.7489      2.00000
     86       0.9115      2.00000
     87       0.9367      2.00000
     88       1.0157      2.00000
     89       1.1005      2.00000
     90       1.1815      2.00000
     91       1.3309      2.00000
     92       1.3941      2.00000
     93       1.7238      2.00000
     94       1.7467      2.00000
     95       1.8117      2.00000
     96       1.8445      2.00000
     97       1.8751      2.00000
     98       1.9174      2.00000
     99       1.9756      2.00000
    100       1.9762      2.00000
    101       2.0350      2.00000
    102       2.0378      2.00000
    103       2.0560      2.00000
    104       2.1367      2.00000
    105       2.1650      2.00000
    106       2.2516      2.00000
    107       2.2534      2.00000
    108       2.2861      2.00000
    109       2.2984      2.00000
    110       2.3521      2.00000
    111       2.3583      2.00000
    112       2.4193      2.00000
    113       2.4364      2.00000
    114       2.4405      2.00000
    115       2.4521      2.00000
    116       2.4605      2.00000
    117       2.4875      2.00000
    118       2.5008      2.00000
    119       2.5175      2.00000
    120       2.5294      2.00000
    121       2.5346      2.00000
    122       2.5654      2.00000
    123       2.6254      2.00000
    124       2.6261      2.00000
    125       2.7049      2.00000
    126       2.7127      2.00000
    127       2.7535      2.00000
    128       2.7737      2.00000
    129       2.7851      2.00000
    130       2.8283      2.00000
    131       2.8686      2.00000
    132       2.8859      2.00000
    133       2.8944      2.00000
    134       2.9298      2.00000
    135       2.9628      2.00000
    136       3.0335      2.00000
    137       3.0452      2.00000
    138       3.0500      2.00000
    139       3.0623      2.00000
    140       3.1227      2.00000
    141       3.1245      2.00000
    142       3.1261      2.00000
    143       3.1543      2.00000
    144       3.1960      2.00000
    145       3.2081      2.00000
    146       3.2548      2.00000
    147       3.2871      2.00000
    148       3.2989      2.00000
    149       3.3020      2.00000
    150       3.3269      2.00000
    151       3.3273      2.00000
    152       3.3467      2.00000
    153       3.3478      2.00000
    154       3.3908      2.00000
    155       3.4049      2.00000
    156       3.4254      2.00000
    157       3.4879      2.00000
    158       3.4912      2.00000
    159       3.5091      2.00000
    160       3.5315      2.00000
    161       3.5471      2.00000
    162       3.5757      2.00000
    163       3.6475      2.00000
    164       3.6676      2.00000
    165       3.6735      2.00000
    166       3.6743      2.00000
    167       3.6946      2.00000
    168       3.7064      2.00000
    169       3.8079      2.00000
    170       3.8452      2.00000
    171       3.9177      2.00000
    172       3.9203      2.00000
    173       3.9470      2.00000
    174       4.0000      2.00000
    175       4.0778      2.00000
    176       4.1495      2.00000
    177       4.3325      2.00096
    178       4.4682      2.01551
    179       4.4953      2.02353
    180       4.5443      2.04349
    181       4.5883      2.06289
    182       4.7319      1.91310
    183       4.7639      1.77319
    184       4.8222      1.39225
    185       4.9300      0.51682
    186       4.9416      0.43512
    187       5.2376     -0.02605
    188       5.2477     -0.02256
    189       5.3809     -0.00181
    190       5.4480     -0.00034
    191       5.5874      0.00000
    192       5.5893      0.00000
    193       5.5979      0.00000
    194       5.6411      0.00000
    195       5.6814      0.00000
    196       5.6840      0.00000
    197       5.7909      0.00000
    198       5.8153      0.00000
    199       5.8395      0.00000
    200       5.8591      0.00000
    201       5.9545      0.00000
    202       6.0028      0.00000
    203       6.1322      0.00000
    204       6.1768      0.00000
    205       6.3313      0.00000
    206       6.6175      0.00000
    207       6.6571      0.00000
    208       6.8403      0.00000
    209       7.0313      0.00000
    210       7.0611      0.00000
    211       7.0631      0.00000
    212       7.0996      0.00000
    213       7.1959      0.00000
    214       7.3369      0.00000
    215       7.3656      0.00000
    216       7.4196      0.00000
    217       7.4649      0.00000
    218       7.5302      0.00000
    219       7.5528      0.00000
    220       7.6163      0.00000

 k-point   5 :       0.1250   -0.3333    0.1250
  band No.  band energies     occupation 
      1     -43.8327      2.00000
      2     -43.8260      2.00000
      3     -43.8081      2.00000
      4     -43.8067      2.00000
      5     -43.7991      2.00000
      6     -43.7978      2.00000
      7     -43.7894      2.00000
      8     -43.7872      2.00000
      9     -43.7858      2.00000
     10     -43.7809      2.00000
     11     -43.7789      2.00000
     12     -43.7781      2.00000
     13     -43.7762      2.00000
     14     -43.7755      2.00000
     15     -43.7736      2.00000
     16     -43.7702      2.00000
     17     -22.2173      2.00000
     18     -22.2019      2.00000
     19     -22.1986      2.00000
     20     -22.1975      2.00000
     21     -22.1903      2.00000
     22     -22.1884      2.00000
     23     -22.1869      2.00000
     24     -22.1857      2.00000
     25     -22.1758      2.00000
     26     -22.1683      2.00000
     27     -22.1639      2.00000
     28     -22.1482      2.00000
     29     -22.1415      2.00000
     30     -22.1017      2.00000
     31     -22.0888      2.00000
     32     -22.0565      2.00000
     33     -22.0199      2.00000
     34     -22.0072      2.00000
     35     -22.0017      2.00000
     36     -21.9948      2.00000
     37     -21.9917      2.00000
     38     -21.9821      2.00000
     39     -21.9605      2.00000
     40     -21.9560      2.00000
     41     -21.9433      2.00000
     42     -21.9277      2.00000
     43     -21.9244      2.00000
     44     -21.9209      2.00000
     45     -21.9162      2.00000
     46     -21.9119      2.00000
     47     -21.8940      2.00000
     48     -21.8926      2.00000
     49     -21.8811      2.00000
     50     -21.8804      2.00000
     51     -21.8786      2.00000
     52     -21.8699      2.00000
     53     -21.8432      2.00000
     54     -21.8401      2.00000
     55     -21.8363      2.00000
     56     -21.8239      2.00000
     57     -21.8190      2.00000
     58     -21.8012      2.00000
     59     -21.7876      2.00000
     60     -21.7874      2.00000
     61     -21.7709      2.00000
     62     -21.7690      2.00000
     63     -21.7386      2.00000
     64     -21.7304      2.00000
     65      -3.5678      2.00000
     66      -3.1842      2.00000
     67      -1.8924      2.00000
     68      -1.7544      2.00000
     69      -1.7068      2.00000
     70      -1.6917      2.00000
     71      -1.3205      2.00000
     72      -1.2777      2.00000
     73      -1.2457      2.00000
     74      -1.1332      2.00000
     75      -1.0875      2.00000
     76      -1.0865      2.00000
     77      -0.8367      2.00000
     78      -0.7572      2.00000
     79      -0.6981      2.00000
     80      -0.6547      2.00000
     81      -0.1154      2.00000
     82       0.5839      2.00000
     83       0.6395      2.00000
     84       0.6992      2.00000
     85       0.7213      2.00000
     86       0.7853      2.00000
     87       0.9167      2.00000
     88       0.9730      2.00000
     89       1.0781      2.00000
     90       1.1515      2.00000
     91       1.1995      2.00000
     92       1.2298      2.00000
     93       1.5603      2.00000
     94       1.5728      2.00000
     95       1.8748      2.00000
     96       1.8966      2.00000
     97       1.9136      2.00000
     98       1.9528      2.00000
     99       2.0352      2.00000
    100       2.0389      2.00000
    101       2.0681      2.00000
    102       2.0729      2.00000
    103       2.0961      2.00000
    104       2.1026      2.00000
    105       2.1121      2.00000
    106       2.1456      2.00000
    107       2.1503      2.00000
    108       2.1560      2.00000
    109       2.2067      2.00000
    110       2.2929      2.00000
    111       2.3182      2.00000
    112       2.3511      2.00000
    113       2.3514      2.00000
    114       2.4074      2.00000
    115       2.4313      2.00000
    116       2.4999      2.00000
    117       2.5217      2.00000
    118       2.5486      2.00000
    119       2.5550      2.00000
    120       2.5755      2.00000
    121       2.5944      2.00000
    122       2.6008      2.00000
    123       2.6178      2.00000
    124       2.6271      2.00000
    125       2.6279      2.00000
    126       2.6519      2.00000
    127       2.6523      2.00000
    128       2.7314      2.00000
    129       2.8122      2.00000
    130       2.8347      2.00000
    131       2.8386      2.00000
    132       2.8681      2.00000
    133       2.9772      2.00000
    134       3.1020      2.00000
    135       3.1513      2.00000
    136       3.1540      2.00000
    137       3.1596      2.00000
    138       3.1740      2.00000
    139       3.1790      2.00000
    140       3.1849      2.00000
    141       3.1909      2.00000
    142       3.2131      2.00000
    143       3.2870      2.00000
    144       3.3150      2.00000
    145       3.3603      2.00000
    146       3.3784      2.00000
    147       3.3816      2.00000
    148       3.3835      2.00000
    149       3.4080      2.00000
    150       3.4094      2.00000
    151       3.4315      2.00000
    152       3.4509      2.00000
    153       3.4526      2.00000
    154       3.4569      2.00000
    155       3.4821      2.00000
    156       3.4988      2.00000
    157       3.5305      2.00000
    158       3.5592      2.00000
    159       3.5723      2.00000
    160       3.6009      2.00000
    161       3.6206      2.00000
    162       3.6303      2.00000
    163       3.6590      2.00000
    164       3.7087      2.00000
    165       3.7299      2.00000
    166       3.7523      2.00000
    167       3.7737      2.00000
    168       3.7787      2.00000
    169       3.8268      2.00000
    170       3.8661      2.00000
    171       3.8970      2.00000
    172       3.9008      2.00000
    173       3.9037      2.00000
    174       3.9216      2.00000
    175       4.0667      2.00000
    176       4.0772      2.00000
    177       4.2917      2.00034
    178       4.4415      2.00982
    179       4.4605      2.01367
    180       4.5103      2.02896
    181       4.5755      2.05768
    182       4.7911      1.61403
    183       4.8314      1.32036
    184       4.8427      1.22907
    185       4.9615      0.30847
    186       4.9956      0.13571
    187       5.1329     -0.06873
    188       5.1658     -0.05716
    189       5.2118     -0.03634
    190       5.2619     -0.01820
    191       5.3385     -0.00455
    192       5.3590     -0.00296
    193       5.3906     -0.00145
    194       5.5697     -0.00001
    195       5.7057      0.00000
    196       5.7348      0.00000
    197       5.8104      0.00000
    198       5.9048      0.00000
    199       5.9575      0.00000
    200       6.0171      0.00000
    201       6.0367      0.00000
    202       6.0871      0.00000
    203       6.1153      0.00000
    204       6.2322      0.00000
    205       6.3904      0.00000
    206       6.4501      0.00000
    207       6.6435      0.00000
    208       6.6865      0.00000
    209       6.8908      0.00000
    210       7.0497      0.00000
    211       7.0989      0.00000
    212       7.1089      0.00000
    213       7.2164      0.00000
    214       7.2853      0.00000
    215       7.3447      0.00000
    216       7.4290      0.00000
    217       7.6500      0.00000
    218       7.6937      0.00000
    219       7.7903      0.00000
    220       7.8503      0.00000

 k-point   6 :       0.3750   -0.3333    0.1250
  band No.  band energies     occupation 
      1     -43.8217      2.00000
      2     -43.8152      2.00000
      3     -43.8048      2.00000
      4     -43.8001      2.00000
      5     -43.7990      2.00000
      6     -43.7980      2.00000
      7     -43.7920      2.00000
      8     -43.7909      2.00000
      9     -43.7881      2.00000
     10     -43.7869      2.00000
     11     -43.7831      2.00000
     12     -43.7821      2.00000
     13     -43.7812      2.00000
     14     -43.7768      2.00000
     15     -43.7757      2.00000
     16     -43.7709      2.00000
     17     -22.1925      2.00000
     18     -22.1755      2.00000
     19     -22.1746      2.00000
     20     -22.1587      2.00000
     21     -22.1569      2.00000
     22     -22.1552      2.00000
     23     -22.1383      2.00000
     24     -22.1326      2.00000
     25     -22.1285      2.00000
     26     -22.1242      2.00000
     27     -22.1093      2.00000
     28     -22.0921      2.00000
     29     -22.0864      2.00000
     30     -22.0839      2.00000
     31     -22.0707      2.00000
     32     -22.0415      2.00000
     33     -22.0372      2.00000
     34     -22.0190      2.00000
     35     -22.0088      2.00000
     36     -21.9920      2.00000
     37     -21.9748      2.00000
     38     -21.9693      2.00000
     39     -21.9562      2.00000
     40     -21.9475      2.00000
     41     -21.9468      2.00000
     42     -21.9431      2.00000
     43     -21.9360      2.00000
     44     -21.9333      2.00000
     45     -21.9174      2.00000
     46     -21.9165      2.00000
     47     -21.9158      2.00000
     48     -21.9112      2.00000
     49     -21.9102      2.00000
     50     -21.8995      2.00000
     51     -21.8788      2.00000
     52     -21.8782      2.00000
     53     -21.8738      2.00000
     54     -21.8623      2.00000
     55     -21.8516      2.00000
     56     -21.8480      2.00000
     57     -21.8466      2.00000
     58     -21.8454      2.00000
     59     -21.8382      2.00000
     60     -21.8365      2.00000
     61     -21.8274      2.00000
     62     -21.8146      2.00000
     63     -21.8020      2.00000
     64     -21.7946      2.00000
     65      -3.1394      2.00000
     66      -2.8284      2.00000
     67      -2.4382      2.00000
     68      -2.2693      2.00000
     69      -1.5660      2.00000
     70      -1.4472      2.00000
     71      -1.1322      2.00000
     72      -1.1187      2.00000
     73      -1.0915      2.00000
     74      -1.0754      2.00000
     75      -1.0140      2.00000
     76      -0.9995      2.00000
     77      -0.9948      2.00000
     78      -0.9483      2.00000
     79      -0.7724      2.00000
     80      -0.7119      2.00000
     81       0.2238      2.00000
     82       0.5928      2.00000
     83       0.6672      2.00000
     84       0.7185      2.00000
     85       0.7484      2.00000
     86       0.9113      2.00000
     87       0.9368      2.00000
     88       1.0163      2.00000
     89       1.1009      2.00000
     90       1.1817      2.00000
     91       1.3308      2.00000
     92       1.3935      2.00000
     93       1.7240      2.00000
     94       1.7467      2.00000
     95       1.8116      2.00000
     96       1.8448      2.00000
     97       1.8752      2.00000
     98       1.9176      2.00000
     99       1.9754      2.00000
    100       1.9762      2.00000
    101       2.0351      2.00000
    102       2.0378      2.00000
    103       2.0558      2.00000
    104       2.1367      2.00000
    105       2.1650      2.00000
    106       2.2517      2.00000
    107       2.2532      2.00000
    108       2.2864      2.00000
    109       2.2984      2.00000
    110       2.3522      2.00000
    111       2.3582      2.00000
    112       2.4192      2.00000
    113       2.4361      2.00000
    114       2.4404      2.00000
    115       2.4523      2.00000
    116       2.4605      2.00000
    117       2.4875      2.00000
    118       2.5008      2.00000
    119       2.5174      2.00000
    120       2.5292      2.00000
    121       2.5342      2.00000
    122       2.5656      2.00000
    123       2.6253      2.00000
    124       2.6265      2.00000
    125       2.7050      2.00000
    126       2.7128      2.00000
    127       2.7535      2.00000
    128       2.7739      2.00000
    129       2.7848      2.00000
    130       2.8280      2.00000
    131       2.8686      2.00000
    132       2.8860      2.00000
    133       2.8945      2.00000
    134       2.9302      2.00000
    135       2.9623      2.00000
    136       3.0336      2.00000
    137       3.0452      2.00000
    138       3.0502      2.00000
    139       3.0624      2.00000
    140       3.1226      2.00000
    141       3.1244      2.00000
    142       3.1261      2.00000
    143       3.1542      2.00000
    144       3.1961      2.00000
    145       3.2080      2.00000
    146       3.2545      2.00000
    147       3.2873      2.00000
    148       3.2992      2.00000
    149       3.3020      2.00000
    150       3.3270      2.00000
    151       3.3273      2.00000
    152       3.3462      2.00000
    153       3.3479      2.00000
    154       3.3908      2.00000
    155       3.4051      2.00000
    156       3.4253      2.00000
    157       3.4879      2.00000
    158       3.4913      2.00000
    159       3.5091      2.00000
    160       3.5314      2.00000
    161       3.5469      2.00000
    162       3.5759      2.00000
    163       3.6474      2.00000
    164       3.6680      2.00000
    165       3.6730      2.00000
    166       3.6743      2.00000
    167       3.6944      2.00000
    168       3.7061      2.00000
    169       3.8083      2.00000
    170       3.8451      2.00000
    171       3.9182      2.00000
    172       3.9204      2.00000
    173       3.9468      2.00000
    174       3.9999      2.00000
    175       4.0784      2.00000
    176       4.1501      2.00000
    177       4.3328      2.00097
    178       4.4670      2.01521
    179       4.4950      2.02343
    180       4.5448      2.04370
    181       4.5883      2.06291
    182       4.7322      1.91196
    183       4.7632      1.77640
    184       4.8222      1.39247
    185       4.9295      0.52047
    186       4.9426      0.42855
    187       5.2375     -0.02608
    188       5.2473     -0.02267
    189       5.3810     -0.00181
    190       5.4488     -0.00033
    191       5.5861     -0.00001
    192       5.5892      0.00000
    193       5.5977      0.00000
    194       5.6410      0.00000
    195       5.6814      0.00000
    196       5.6841      0.00000
    197       5.7910      0.00000
    198       5.8166      0.00000
    199       5.8394      0.00000
    200       5.8592      0.00000
    201       5.9548      0.00000
    202       6.0031      0.00000
    203       6.1321      0.00000
    204       6.1769      0.00000
    205       6.3297      0.00000
    206       6.6175      0.00000
    207       6.6571      0.00000
    208       6.8407      0.00000
    209       7.0313      0.00000
    210       7.0614      0.00000
    211       7.0629      0.00000
    212       7.0991      0.00000
    213       7.1969      0.00000
    214       7.3366      0.00000
    215       7.3654      0.00000
    216       7.4197      0.00000
    217       7.4655      0.00000
    218       7.5300      0.00000
    219       7.6038      0.00000
    220       7.6717      0.00000

 k-point   7 :       0.1250    0.0000    0.3750
  band No.  band energies     occupation 
      1     -43.8300      2.00000
      2     -43.8205      2.00000
      3     -43.8180      2.00000
      4     -43.8123      2.00000
      5     -43.7957      2.00000
      6     -43.7927      2.00000
      7     -43.7888      2.00000
      8     -43.7874      2.00000
      9     -43.7843      2.00000
     10     -43.7812      2.00000
     11     -43.7810      2.00000
     12     -43.7790      2.00000
     13     -43.7777      2.00000
     14     -43.7761      2.00000
     15     -43.7720      2.00000
     16     -43.7696      2.00000
     17     -22.1932      2.00000
     18     -22.1907      2.00000
     19     -22.1873      2.00000
     20     -22.1868      2.00000
     21     -22.1850      2.00000
     22     -22.1805      2.00000
     23     -22.1799      2.00000
     24     -22.1797      2.00000
     25     -22.1691      2.00000
     26     -22.1689      2.00000
     27     -22.1375      2.00000
     28     -22.1371      2.00000
     29     -22.1298      2.00000
     30     -22.1186      2.00000
     31     -22.1157      2.00000
     32     -22.1125      2.00000
     33     -22.0425      2.00000
     34     -22.0164      2.00000
     35     -22.0040      2.00000
     36     -22.0024      2.00000
     37     -21.9903      2.00000
     38     -21.9885      2.00000
     39     -21.9777      2.00000
     40     -21.9769      2.00000
     41     -21.9711      2.00000
     42     -21.9373      2.00000
     43     -21.9188      2.00000
     44     -21.9184      2.00000
     45     -21.8939      2.00000
     46     -21.8932      2.00000
     47     -21.8923      2.00000
     48     -21.8811      2.00000
     49     -21.8718      2.00000
     50     -21.8655      2.00000
     51     -21.8578      2.00000
     52     -21.8575      2.00000
     53     -21.8572      2.00000
     54     -21.8558      2.00000
     55     -21.8310      2.00000
     56     -21.8303      2.00000
     57     -21.8204      2.00000
     58     -21.8041      2.00000
     59     -21.7992      2.00000
     60     -21.7976      2.00000
     61     -21.7582      2.00000
     62     -21.7498      2.00000
     63     -21.7480      2.00000
     64     -21.7348      2.00000
     65      -3.3646      2.00000
     66      -2.7297      2.00000
     67      -2.6322      2.00000
     68      -2.1408      2.00000
     69      -1.5037      2.00000
     70      -1.4784      2.00000
     71      -1.1723      2.00000
     72      -1.1338      2.00000
     73      -1.0747      2.00000
     74      -1.0351      2.00000
     75      -1.0187      2.00000
     76      -1.0144      2.00000
     77      -0.8867      2.00000
     78      -0.8343      2.00000
     79      -0.7914      2.00000
     80      -0.7179      2.00000
     81      -0.3274      2.00000
     82      -0.0138      2.00000
     83       0.4487      2.00000
     84       0.5002      2.00000
     85       0.7468      2.00000
     86       0.8089      2.00000
     87       1.0587      2.00000
     88       1.0962      2.00000
     89       1.2414      2.00000
     90       1.4456      2.00000
     91       1.5989      2.00000
     92       1.7047      2.00000
     93       1.7614      2.00000
     94       1.7617      2.00000
     95       1.9047      2.00000
     96       1.9214      2.00000
     97       1.9257      2.00000
     98       1.9300      2.00000
     99       1.9469      2.00000
    100       1.9656      2.00000
    101       1.9748      2.00000
    102       1.9926      2.00000
    103       2.0550      2.00000
    104       2.0929      2.00000
    105       2.0957      2.00000
    106       2.1086      2.00000
    107       2.1194      2.00000
    108       2.1486      2.00000
    109       2.1673      2.00000
    110       2.1793      2.00000
    111       2.2172      2.00000
    112       2.2719      2.00000
    113       2.3440      2.00000
    114       2.3611      2.00000
    115       2.3900      2.00000
    116       2.4003      2.00000
    117       2.4152      2.00000
    118       2.4708      2.00000
    119       2.5024      2.00000
    120       2.5090      2.00000
    121       2.5497      2.00000
    122       2.6002      2.00000
    123       2.6358      2.00000
    124       2.6376      2.00000
    125       2.6443      2.00000
    126       2.6922      2.00000
    127       2.7031      2.00000
    128       2.7373      2.00000
    129       2.7726      2.00000
    130       2.7744      2.00000
    131       2.7783      2.00000
    132       2.8403      2.00000
    133       2.8407      2.00000
    134       2.9290      2.00000
    135       2.9598      2.00000
    136       2.9651      2.00000
    137       2.9824      2.00000
    138       3.0381      2.00000
    139       3.0930      2.00000
    140       3.1570      2.00000
    141       3.1800      2.00000
    142       3.2291      2.00000
    143       3.2362      2.00000
    144       3.2973      2.00000
    145       3.3140      2.00000
    146       3.3371      2.00000
    147       3.3714      2.00000
    148       3.3886      2.00000
    149       3.4054      2.00000
    150       3.4583      2.00000
    151       3.4695      2.00000
    152       3.4714      2.00000
    153       3.4844      2.00000
    154       3.5017      2.00000
    155       3.5361      2.00000
    156       3.5574      2.00000
    157       3.5617      2.00000
    158       3.5757      2.00000
    159       3.5848      2.00000
    160       3.5872      2.00000
    161       3.5895      2.00000
    162       3.5909      2.00000
    163       3.6433      2.00000
    164       3.6577      2.00000
    165       3.6795      2.00000
    166       3.6929      2.00000
    167       3.7078      2.00000
    168       3.7344      2.00000
    169       3.7385      2.00000
    170       3.8120      2.00000
    171       3.8201      2.00000
    172       3.8932      2.00000
    173       3.9364      2.00000
    174       3.9402      2.00000
    175       4.2329      2.00006
    176       4.4124      2.00566
    177       4.4701      2.01602
    178       4.5180      2.03204
    179       4.5781      2.05882
    180       4.5912      2.06395
    181       4.6325      2.07047
    182       4.6718      2.04838
    183       4.6811      2.03674
    184       4.7871      1.63961
    185       4.8150      1.44670
    186       4.8696      1.00368
    187       4.9688      0.26690
    188       5.0222      0.04121
    189       5.0586     -0.03625
    190       5.1242     -0.07030
    191       5.3087     -0.00816
    192       5.5085     -0.00006
    193       5.5357     -0.00003
    194       5.6014      0.00000
    195       5.8160      0.00000
    196       5.9662      0.00000
    197       5.9907      0.00000
    198       6.0352      0.00000
    199       6.0824      0.00000
    200       6.0933      0.00000
    201       6.1477      0.00000
    202       6.1712      0.00000
    203       6.2548      0.00000
    204       6.3374      0.00000
    205       6.4988      0.00000
    206       6.5864      0.00000
    207       6.7964      0.00000
    208       6.9104      0.00000
    209       6.9184      0.00000
    210       6.9498      0.00000
    211       6.9662      0.00000
    212       7.0231      0.00000
    213       7.1028      0.00000
    214       7.3211      0.00000
    215       7.3494      0.00000
    216       7.4068      0.00000
    217       7.5155      0.00000
    218       7.5391      0.00000
    219       7.6533      0.00000
    220       7.7166      0.00000

 k-point   8 :       0.3750    0.0000    0.3750
  band No.  band energies     occupation 
      1     -43.8195      2.00000
      2     -43.8110      2.00000
      3     -43.8078      2.00000
      4     -43.8036      2.00000
      5     -43.8024      2.00000
      6     -43.7965      2.00000
      7     -43.7921      2.00000
      8     -43.7897      2.00000
      9     -43.7890      2.00000
     10     -43.7874      2.00000
     11     -43.7828      2.00000
     12     -43.7821      2.00000
     13     -43.7810      2.00000
     14     -43.7764      2.00000
     15     -43.7746      2.00000
     16     -43.7705      2.00000
     17     -22.1639      2.00000
     18     -22.1630      2.00000
     19     -22.1588      2.00000
     20     -22.1292      2.00000
     21     -22.1290      2.00000
     22     -22.1268      2.00000
     23     -22.1212      2.00000
     24     -22.1196      2.00000
     25     -22.1188      2.00000
     26     -22.1160      2.00000
     27     -22.1036      2.00000
     28     -22.1031      2.00000
     29     -22.1016      2.00000
     30     -22.1008      2.00000
     31     -22.1001      2.00000
     32     -22.0975      2.00000
     33     -22.0608      2.00000
     34     -22.0558      2.00000
     35     -22.0176      2.00000
     36     -21.9912      2.00000
     37     -21.9878      2.00000
     38     -21.9770      2.00000
     39     -21.9769      2.00000
     40     -21.9685      2.00000
     41     -21.9451      2.00000
     42     -21.9438      2.00000
     43     -21.9409      2.00000
     44     -21.9393      2.00000
     45     -21.9248      2.00000
     46     -21.9219      2.00000
     47     -21.9126      2.00000
     48     -21.9115      2.00000
     49     -21.8956      2.00000
     50     -21.8713      2.00000
     51     -21.8672      2.00000
     52     -21.8657      2.00000
     53     -21.8600      2.00000
     54     -21.8504      2.00000
     55     -21.8490      2.00000
     56     -21.8473      2.00000
     57     -21.8449      2.00000
     58     -21.8408      2.00000
     59     -21.8395      2.00000
     60     -21.8350      2.00000
     61     -21.8272      2.00000
     62     -21.8227      2.00000
     63     -21.8093      2.00000
     64     -21.7989      2.00000
     65      -2.9280      2.00000
     66      -2.3607      2.00000
     67      -2.3261      2.00000
     68      -2.2050      2.00000
     69      -1.9412      2.00000
     70      -1.9070      2.00000
     71      -1.6717      2.00000
     72      -1.5583      2.00000
     73      -0.9812      2.00000
     74      -0.9025      2.00000
     75      -0.8484      2.00000
     76      -0.7933      2.00000
     77      -0.7745      2.00000
     78      -0.7437      2.00000
     79      -0.6900      2.00000
     80      -0.6142      2.00000
     81       0.1045      2.00000
     82       0.3552      2.00000
     83       0.5743      2.00000
     84       0.6419      2.00000
     85       0.6659      2.00000
     86       0.8692      2.00000
     87       0.9806      2.00000
     88       1.0800      2.00000
     89       1.3153      2.00000
     90       1.4499      2.00000
     91       1.5121      2.00000
     92       1.7918      2.00000
     93       1.8423      2.00000
     94       1.8839      2.00000
     95       1.8842      2.00000
     96       1.8975      2.00000
     97       1.9002      2.00000
     98       1.9285      2.00000
     99       1.9369      2.00000
    100       1.9786      2.00000
    101       2.0052      2.00000
    102       2.0426      2.00000
    103       2.0492      2.00000
    104       2.0721      2.00000
    105       2.1299      2.00000
    106       2.1351      2.00000
    107       2.1671      2.00000
    108       2.1788      2.00000
    109       2.1791      2.00000
    110       2.1932      2.00000
    111       2.1939      2.00000
    112       2.2543      2.00000
    113       2.2620      2.00000
    114       2.2806      2.00000
    115       2.3123      2.00000
    116       2.3735      2.00000
    117       2.4702      2.00000
    118       2.5064      2.00000
    119       2.5557      2.00000
    120       2.5598      2.00000
    121       2.5913      2.00000
    122       2.6147      2.00000
    123       2.6308      2.00000
    124       2.6604      2.00000
    125       2.6692      2.00000
    126       2.6844      2.00000
    127       2.7341      2.00000
    128       2.7361      2.00000
    129       2.7540      2.00000
    130       2.7902      2.00000
    131       2.8561      2.00000
    132       2.8660      2.00000
    133       2.9133      2.00000
    134       2.9317      2.00000
    135       2.9818      2.00000
    136       2.9856      2.00000
    137       2.9894      2.00000
    138       3.0014      2.00000
    139       3.0255      2.00000
    140       3.0298      2.00000
    141       3.0558      2.00000
    142       3.0564      2.00000
    143       3.0937      2.00000
    144       3.1166      2.00000
    145       3.1315      2.00000
    146       3.1939      2.00000
    147       3.1969      2.00000
    148       3.2023      2.00000
    149       3.2217      2.00000
    150       3.2963      2.00000
    151       3.3287      2.00000
    152       3.3989      2.00000
    153       3.4206      2.00000
    154       3.4285      2.00000
    155       3.4426      2.00000
    156       3.4780      2.00000
    157       3.4887      2.00000
    158       3.4892      2.00000
    159       3.4963      2.00000
    160       3.5042      2.00000
    161       3.5250      2.00000
    162       3.5405      2.00000
    163       3.6728      2.00000
    164       3.6952      2.00000
    165       3.7076      2.00000
    166       3.7332      2.00000
    167       3.7344      2.00000
    168       3.7402      2.00000
    169       3.7464      2.00000
    170       3.8158      2.00000
    171       3.8376      2.00000
    172       3.8798      2.00000
    173       3.9266      2.00000
    174       3.9592      2.00000
    175       4.0201      2.00000
    176       4.1941      2.00002
    177       4.2934      2.00035
    178       4.3511      2.00150
    179       4.5500      2.04613
    180       4.6125      2.06980
    181       4.6458      2.06713
    182       4.7404      1.88112
    183       4.8505      1.16413
    184       4.9960      0.13425
    185       5.0177      0.05493
    186       5.0949     -0.06736
    187       5.2132     -0.03574
    188       5.3563     -0.00313
    189       5.4279     -0.00058
    190       5.4306     -0.00054
    191       5.4773     -0.00015
    192       5.4898     -0.00011
    193       5.5995      0.00000
    194       5.6246      0.00000
    195       5.6562      0.00000
    196       5.6880      0.00000
    197       5.7380      0.00000
    198       5.7609      0.00000
    199       5.7674      0.00000
    200       5.9269      0.00000
    201       6.0052      0.00000
    202       6.0233      0.00000
    203       6.2092      0.00000
    204       6.2351      0.00000
    205       6.2693      0.00000
    206       6.4940      0.00000
    207       6.7558      0.00000
    208       6.7700      0.00000
    209       6.9779      0.00000
    210       7.0127      0.00000
    211       7.0676      0.00000
    212       7.0979      0.00000
    213       7.3209      0.00000
    214       7.3226      0.00000
    215       7.3239      0.00000
    216       7.4458      0.00000
    217       7.5997      0.00000
    218       7.6065      0.00000
    219       7.6502      0.00000
    220       7.6606      0.00000

 k-point   9 :       0.1250    0.3333    0.3750
  band No.  band energies     occupation 
      1     -43.8277      2.00000
      2     -43.8221      2.00000
      3     -43.8185      2.00000
      4     -43.8148      2.00000
      5     -43.7932      2.00000
      6     -43.7900      2.00000
      7     -43.7886      2.00000
      8     -43.7871      2.00000
      9     -43.7845      2.00000
     10     -43.7836      2.00000
     11     -43.7827      2.00000
     12     -43.7808      2.00000
     13     -43.7753      2.00000
     14     -43.7740      2.00000
     15     -43.7726      2.00000
     16     -43.7706      2.00000
     17     -22.1997      2.00000
     18     -22.1983      2.00000
     19     -22.1968      2.00000
     20     -22.1883      2.00000
     21     -22.1882      2.00000
     22     -22.1756      2.00000
     23     -22.1698      2.00000
     24     -22.1692      2.00000
     25     -22.1670      2.00000
     26     -22.1664      2.00000
     27     -22.1579      2.00000
     28     -22.1549      2.00000
     29     -22.1434      2.00000
     30     -22.1036      2.00000
     31     -22.0822      2.00000
     32     -22.0774      2.00000
     33     -22.0365      2.00000
     34     -22.0192      2.00000
     35     -22.0161      2.00000
     36     -22.0124      2.00000
     37     -21.9822      2.00000
     38     -21.9811      2.00000
     39     -21.9788      2.00000
     40     -21.9781      2.00000
     41     -21.9606      2.00000
     42     -21.9526      2.00000
     43     -21.9446      2.00000
     44     -21.9145      2.00000
     45     -21.9129      2.00000
     46     -21.9080      2.00000
     47     -21.9020      2.00000
     48     -21.8965      2.00000
     49     -21.8642      2.00000
     50     -21.8636      2.00000
     51     -21.8512      2.00000
     52     -21.8472      2.00000
     53     -21.8437      2.00000
     54     -21.8366      2.00000
     55     -21.8350      2.00000
     56     -21.8341      2.00000
     57     -21.8138      2.00000
     58     -21.8026      2.00000
     59     -21.8016      2.00000
     60     -21.8003      2.00000
     61     -21.7558      2.00000
     62     -21.7515      2.00000
     63     -21.7445      2.00000
     64     -21.7378      2.00000
     65      -3.2228      2.00000
     66      -2.8703      2.00000
     67      -2.6115      2.00000
     68      -2.3247      2.00000
     69      -1.5009      2.00000
     70      -1.4893      2.00000
     71      -1.1515      2.00000
     72      -1.1102      2.00000
     73      -1.1025      2.00000
     74      -1.0611      2.00000
     75      -0.9559      2.00000
     76      -0.9488      2.00000
     77      -0.8625      2.00000
     78      -0.8258      2.00000
     79      -0.8057      2.00000
     80      -0.7990      2.00000
     81      -0.0453      2.00000
     82       0.2641      2.00000
     83       0.5599      2.00000
     84       0.5798      2.00000
     85       0.6264      2.00000
     86       0.7087      2.00000
     87       0.7501      2.00000
     88       0.7656      2.00000
     89       1.3586      2.00000
     90       1.4950      2.00000
     91       1.5986      2.00000
     92       1.6175      2.00000
     93       1.6298      2.00000
     94       1.6309      2.00000
     95       1.6862      2.00000
     96       1.8309      2.00000
     97       1.8562      2.00000
     98       1.8854      2.00000
     99       1.8904      2.00000
    100       1.9769      2.00000
    101       2.0768      2.00000
    102       2.1158      2.00000
    103       2.1349      2.00000
    104       2.1535      2.00000
    105       2.1569      2.00000
    106       2.1621      2.00000
    107       2.1739      2.00000
    108       2.1947      2.00000
    109       2.1975      2.00000
    110       2.2471      2.00000
    111       2.2749      2.00000
    112       2.3497      2.00000
    113       2.3629      2.00000
    114       2.4049      2.00000
    115       2.4062      2.00000
    116       2.4473      2.00000
    117       2.4613      2.00000
    118       2.4822      2.00000
    119       2.4993      2.00000
    120       2.5118      2.00000
    121       2.5325      2.00000
    122       2.5548      2.00000
    123       2.6262      2.00000
    124       2.6762      2.00000
    125       2.6768      2.00000
    126       2.7027      2.00000
    127       2.7625      2.00000
    128       2.7790      2.00000
    129       2.7995      2.00000
    130       2.8090      2.00000
    131       2.8283      2.00000
    132       2.8377      2.00000
    133       2.8421      2.00000
    134       2.9215      2.00000
    135       2.9548      2.00000
    136       2.9837      2.00000
    137       2.9850      2.00000
    138       3.0321      2.00000
    139       3.0570      2.00000
    140       3.0739      2.00000
    141       3.1488      2.00000
    142       3.1636      2.00000
    143       3.1863      2.00000
    144       3.2225      2.00000
    145       3.2454      2.00000
    146       3.3036      2.00000
    147       3.3332      2.00000
    148       3.3739      2.00000
    149       3.4212      2.00000
    150       3.4394      2.00000
    151       3.4533      2.00000
    152       3.4589      2.00000
    153       3.4610      2.00000
    154       3.4996      2.00000
    155       3.5417      2.00000
    156       3.5686      2.00000
    157       3.5831      2.00000
    158       3.5988      2.00000
    159       3.6025      2.00000
    160       3.6306      2.00000
    161       3.6372      2.00000
    162       3.6403      2.00000
    163       3.6439      2.00000
    164       3.6553      2.00000
    165       3.6676      2.00000
    166       3.6709      2.00000
    167       3.7053      2.00000
    168       3.7465      2.00000
    169       3.7514      2.00000
    170       3.7577      2.00000
    171       3.8085      2.00000
    172       3.8773      2.00000
    173       4.1574      2.00001
    174       4.3000      2.00042
    175       4.3263      2.00083
    176       4.3581      2.00177
    177       4.3883      2.00345
    178       4.4952      2.02348
    179       4.5285      2.03644
    180       4.5794      2.05936
    181       4.6196      2.07069
    182       4.6450      2.06743
    183       4.6673      2.05298
    184       4.6718      2.04842
    185       4.7270      1.93001
    186       4.9268      0.54029
    187       5.0235      0.03757
    188       5.0475     -0.01830
    189       5.0794     -0.05869
    190       5.0811     -0.05994
    191       5.2644     -0.01750
    192       5.4976     -0.00008
    193       5.6628      0.00000
    194       5.6902      0.00000
    195       5.7504      0.00000
    196       5.7836      0.00000
    197       5.8513      0.00000
    198       5.8763      0.00000
    199       5.8876      0.00000
    200       6.0686      0.00000
    201       6.1062      0.00000
    202       6.2075      0.00000
    203       6.2306      0.00000
    204       6.2775      0.00000
    205       6.3967      0.00000
    206       6.5253      0.00000
    207       6.6121      0.00000
    208       6.7130      0.00000
    209       6.8781      0.00000
    210       6.8936      0.00000
    211       7.0099      0.00000
    212       7.0211      0.00000
    213       7.1201      0.00000
    214       7.3693      0.00000
    215       7.4435      0.00000
    216       7.5810      0.00000
    217       7.6760      0.00000
    218       7.7121      0.00000
    219       7.7144      0.00000
    220       7.7898      0.00000

 k-point  10 :       0.3750    0.3333    0.3750
  band No.  band energies     occupation 
      1     -43.8173      2.00000
      2     -43.8119      2.00000
      3     -43.8091      2.00000
      4     -43.8056      2.00000
      5     -43.8012      2.00000
      6     -43.7965      2.00000
      7     -43.7947      2.00000
      8     -43.7916      2.00000
      9     -43.7873      2.00000
     10     -43.7844      2.00000
     11     -43.7831      2.00000
     12     -43.7799      2.00000
     13     -43.7783      2.00000
     14     -43.7776      2.00000
     15     -43.7757      2.00000
     16     -43.7724      2.00000
     17     -22.1750      2.00000
     18     -22.1601      2.00000
     19     -22.1543      2.00000
     20     -22.1486      2.00000
     21     -22.1371      2.00000
     22     -22.1332      2.00000
     23     -22.1319      2.00000
     24     -22.1262      2.00000
     25     -22.1253      2.00000
     26     -22.1154      2.00000
     27     -22.1064      2.00000
     28     -22.0927      2.00000
     29     -22.0924      2.00000
     30     -22.0903      2.00000
     31     -22.0682      2.00000
     32     -22.0630      2.00000
     33     -22.0486      2.00000
     34     -22.0481      2.00000
     35     -22.0323      2.00000
     36     -22.0250      2.00000
     37     -21.9763      2.00000
     38     -21.9716      2.00000
     39     -21.9670      2.00000
     40     -21.9616      2.00000
     41     -21.9502      2.00000
     42     -21.9467      2.00000
     43     -21.9462      2.00000
     44     -21.9433      2.00000
     45     -21.9278      2.00000
     46     -21.9198      2.00000
     47     -21.9157      2.00000
     48     -21.9129      2.00000
     49     -21.9042      2.00000
     50     -21.9030      2.00000
     51     -21.8966      2.00000
     52     -21.8838      2.00000
     53     -21.8478      2.00000
     54     -21.8442      2.00000
     55     -21.8421      2.00000
     56     -21.8379      2.00000
     57     -21.8358      2.00000
     58     -21.8351      2.00000
     59     -21.8292      2.00000
     60     -21.8238      2.00000
     61     -21.8219      2.00000
     62     -21.8181      2.00000
     63     -21.8151      2.00000
     64     -21.8039      2.00000
     65      -2.8128      2.00000
     66      -2.5358      2.00000
     67      -2.2365      2.00000
     68      -2.1459      2.00000
     69      -2.0294      2.00000
     70      -2.0140      2.00000
     71      -1.6427      2.00000
     72      -1.5863      2.00000
     73      -0.9273      2.00000
     74      -0.8564      2.00000
     75      -0.8398      2.00000
     76      -0.8260      2.00000
     77      -0.7652      2.00000
     78      -0.7139      2.00000
     79      -0.7122      2.00000
     80      -0.6497      2.00000
     81       0.2956      2.00000
     82       0.5035      2.00000
     83       0.6336      2.00000
     84       0.6435      2.00000
     85       0.6561      2.00000
     86       0.7429      2.00000
     87       0.7777      2.00000
     88       0.7972      2.00000
     89       1.4523      2.00000
     90       1.6187      2.00000
     91       1.6544      2.00000
     92       1.6709      2.00000
     93       1.7950      2.00000
     94       1.8193      2.00000
     95       1.8857      2.00000
     96       1.8933      2.00000
     97       1.9076      2.00000
     98       1.9167      2.00000
     99       1.9540      2.00000
    100       1.9645      2.00000
    101       1.9955      2.00000
    102       2.0336      2.00000
    103       2.0624      2.00000
    104       2.0736      2.00000
    105       2.0902      2.00000
    106       2.1029      2.00000
    107       2.1151      2.00000
    108       2.1205      2.00000
    109       2.2026      2.00000
    110       2.2236      2.00000
    111       2.2455      2.00000
    112       2.2739      2.00000
    113       2.2767      2.00000
    114       2.3010      2.00000
    115       2.3262      2.00000
    116       2.3811      2.00000
    117       2.3965      2.00000
    118       2.4144      2.00000
    119       2.4559      2.00000
    120       2.4841      2.00000
    121       2.6085      2.00000
    122       2.6098      2.00000
    123       2.6493      2.00000
    124       2.7110      2.00000
    125       2.7286      2.00000
    126       2.7575      2.00000
    127       2.7582      2.00000
    128       2.7602      2.00000
    129       2.7758      2.00000
    130       2.8193      2.00000
    131       2.8225      2.00000
    132       2.8578      2.00000
    133       2.8646      2.00000
    134       2.8650      2.00000
    135       2.9096      2.00000
    136       2.9615      2.00000
    137       2.9889      2.00000
    138       3.0484      2.00000
    139       3.0806      2.00000
    140       3.0997      2.00000
    141       3.1192      2.00000
    142       3.1236      2.00000
    143       3.1495      2.00000
    144       3.1533      2.00000
    145       3.1954      2.00000
    146       3.1985      2.00000
    147       3.2037      2.00000
    148       3.2687      2.00000
    149       3.2869      2.00000
    150       3.2911      2.00000
    151       3.3001      2.00000
    152       3.3678      2.00000
    153       3.3879      2.00000
    154       3.3925      2.00000
    155       3.3951      2.00000
    156       3.4153      2.00000
    157       3.4589      2.00000
    158       3.4619      2.00000
    159       3.4784      2.00000
    160       3.5202      2.00000
    161       3.5812      2.00000
    162       3.6390      2.00000
    163       3.6443      2.00000
    164       3.6719      2.00000
    165       3.6803      2.00000
    166       3.7102      2.00000
    167       3.7707      2.00000
    168       3.7781      2.00000
    169       3.8127      2.00000
    170       3.8313      2.00000
    171       3.8513      2.00000
    172       3.8523      2.00000
    173       3.9926      2.00000
    174       4.0854      2.00000
    175       4.1383      2.00000
    176       4.2551      2.00012
    177       4.2881      2.00031
    178       4.4780      2.01814
    179       4.5103      2.02898
    180       4.6730      2.04702
    181       4.6859      2.02967
    182       4.6948      2.01401
    183       4.7400      1.88247
    184       4.9158      0.62340
    185       5.0245      0.03463
    186       5.0273      0.02701
    187       5.1810     -0.05032
    188       5.2441     -0.02375
    189       5.2830     -0.01289
    190       5.3624     -0.00274
    191       5.4694     -0.00019
    192       5.5101     -0.00006
    193       5.5115     -0.00006
    194       5.5834     -0.00001
    195       5.6110      0.00000
    196       5.7220      0.00000
    197       5.7371      0.00000
    198       5.7385      0.00000
    199       5.8953      0.00000
    200       5.9598      0.00000
    201       5.9831      0.00000
    202       6.0136      0.00000
    203       6.1680      0.00000
    204       6.2322      0.00000
    205       6.2363      0.00000
    206       6.3126      0.00000
    207       6.3910      0.00000
    208       6.5886      0.00000
    209       6.8648      0.00000
    210       6.9027      0.00000
    211       7.1116      0.00000
    212       7.1294      0.00000
    213       7.3270      0.00000
    214       7.3528      0.00000
    215       7.4147      0.00000
    216       7.4498      0.00000
    217       7.4942      0.00000
    218       7.4992      0.00000
    219       7.5957      0.00000
    220       7.6013      0.00000

 k-point  11 :       0.1250   -0.3333    0.3750
  band No.  band energies     occupation 
      1     -43.8277      2.00000
      2     -43.8221      2.00000
      3     -43.8186      2.00000
      4     -43.8148      2.00000
      5     -43.7932      2.00000
      6     -43.7900      2.00000
      7     -43.7886      2.00000
      8     -43.7871      2.00000
      9     -43.7845      2.00000
     10     -43.7836      2.00000
     11     -43.7827      2.00000
     12     -43.7808      2.00000
     13     -43.7753      2.00000
     14     -43.7740      2.00000
     15     -43.7727      2.00000
     16     -43.7706      2.00000
     17     -22.1996      2.00000
     18     -22.1983      2.00000
     19     -22.1968      2.00000
     20     -22.1883      2.00000
     21     -22.1882      2.00000
     22     -22.1758      2.00000
     23     -22.1698      2.00000
     24     -22.1691      2.00000
     25     -22.1670      2.00000
     26     -22.1664      2.00000
     27     -22.1578      2.00000
     28     -22.1550      2.00000
     29     -22.1435      2.00000
     30     -22.1035      2.00000
     31     -22.0823      2.00000
     32     -22.0772      2.00000
     33     -22.0365      2.00000
     34     -22.0192      2.00000
     35     -22.0160      2.00000
     36     -22.0124      2.00000
     37     -21.9823      2.00000
     38     -21.9810      2.00000
     39     -21.9788      2.00000
     40     -21.9781      2.00000
     41     -21.9606      2.00000
     42     -21.9526      2.00000
     43     -21.9447      2.00000
     44     -21.9145      2.00000
     45     -21.9129      2.00000
     46     -21.9080      2.00000
     47     -21.9020      2.00000
     48     -21.8964      2.00000
     49     -21.8642      2.00000
     50     -21.8635      2.00000
     51     -21.8512      2.00000
     52     -21.8472      2.00000
     53     -21.8437      2.00000
     54     -21.8366      2.00000
     55     -21.8350      2.00000
     56     -21.8342      2.00000
     57     -21.8138      2.00000
     58     -21.8026      2.00000
     59     -21.8017      2.00000
     60     -21.8003      2.00000
     61     -21.7558      2.00000
     62     -21.7515      2.00000
     63     -21.7445      2.00000
     64     -21.7378      2.00000
     65      -3.2226      2.00000
     66      -2.8706      2.00000
     67      -2.6118      2.00000
     68      -2.3243      2.00000
     69      -1.5008      2.00000
     70      -1.4894      2.00000
     71      -1.1513      2.00000
     72      -1.1100      2.00000
     73      -1.1027      2.00000
     74      -1.0613      2.00000
     75      -0.9557      2.00000
     76      -0.9488      2.00000
     77      -0.8628      2.00000
     78      -0.8261      2.00000
     79      -0.8053      2.00000
     80      -0.7990      2.00000
     81      -0.0443      2.00000
     82       0.2633      2.00000
     83       0.5592      2.00000
     84       0.5803      2.00000
     85       0.6251      2.00000
     86       0.7083      2.00000
     87       0.7507      2.00000
     88       0.7668      2.00000
     89       1.3580      2.00000
     90       1.4950      2.00000
     91       1.5990      2.00000
     92       1.6169      2.00000
     93       1.6298      2.00000
     94       1.6321      2.00000
     95       1.6864      2.00000
     96       1.8301      2.00000
     97       1.8565      2.00000
     98       1.8858      2.00000
     99       1.8900      2.00000
    100       1.9765      2.00000
    101       2.0768      2.00000
    102       2.1160      2.00000
    103       2.1349      2.00000
    104       2.1534      2.00000
    105       2.1569      2.00000
    106       2.1623      2.00000
    107       2.1739      2.00000
    108       2.1952      2.00000
    109       2.1975      2.00000
    110       2.2468      2.00000
    111       2.2744      2.00000
    112       2.3498      2.00000
    113       2.3630      2.00000
    114       2.4047      2.00000
    115       2.4063      2.00000
    116       2.4475      2.00000
    117       2.4612      2.00000
    118       2.4820      2.00000
    119       2.4993      2.00000
    120       2.5119      2.00000
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    123       2.6263      2.00000
    124       2.6763      2.00000
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    126       2.7027      2.00000
    127       2.7623      2.00000
    128       2.7793      2.00000
    129       2.7995      2.00000
    130       2.8089      2.00000
    131       2.8284      2.00000
    132       2.8375      2.00000
    133       2.8425      2.00000
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    135       2.9546      2.00000
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    138       3.0322      2.00000
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    144       3.2225      2.00000
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    148       3.3738      2.00000
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    150       3.4394      2.00000
    151       3.4533      2.00000
    152       3.4590      2.00000
    153       3.4608      2.00000
    154       3.4998      2.00000
    155       3.5417      2.00000
    156       3.5687      2.00000
    157       3.5827      2.00000
    158       3.5986      2.00000
    159       3.6024      2.00000
    160       3.6310      2.00000
    161       3.6369      2.00000
    162       3.6406      2.00000
    163       3.6439      2.00000
    164       3.6550      2.00000
    165       3.6675      2.00000
    166       3.6708      2.00000
    167       3.7055      2.00000
    168       3.7464      2.00000
    169       3.7517      2.00000
    170       3.7576      2.00000
    171       3.8086      2.00000
    172       3.8771      2.00000
    173       4.1568      2.00001
    174       4.3000      2.00042
    175       4.3270      2.00084
    176       4.3580      2.00176
    177       4.3884      2.00345
    178       4.4950      2.02343
    179       4.5288      2.03656
    180       4.5799      2.05955
    181       4.6192      2.07066
    182       4.6450      2.06741
    183       4.6679      2.05237
    184       4.6728      2.04726
    185       4.7266      1.93144
    186       4.9270      0.53926
    187       5.0223      0.04107
    188       5.0475     -0.01830
    189       5.0787     -0.05815
    190       5.0808     -0.05968
    191       5.2648     -0.01738
    192       5.4985     -0.00008
    193       5.6628      0.00000
    194       5.6899      0.00000
    195       5.7508      0.00000
    196       5.7821      0.00000
    197       5.8522      0.00000
    198       5.8762      0.00000
    199       5.8877      0.00000
    200       6.0682      0.00000
    201       6.1054      0.00000
    202       6.2079      0.00000
    203       6.2305      0.00000
    204       6.2770      0.00000
    205       6.3977      0.00000
    206       6.5259      0.00000
    207       6.6124      0.00000
    208       6.7132      0.00000
    209       6.8784      0.00000
    210       6.8934      0.00000
    211       7.0085      0.00000
    212       7.0202      0.00000
    213       7.1204      0.00000
    214       7.3690      0.00000
    215       7.4434      0.00000
    216       7.5815      0.00000
    217       7.6763      0.00000
    218       7.7123      0.00000
    219       7.7147      0.00000
    220       7.7884      0.00000

 k-point  12 :       0.3750   -0.3333    0.3750
  band No.  band energies     occupation 
      1     -43.8173      2.00000
      2     -43.8119      2.00000
      3     -43.8091      2.00000
      4     -43.8056      2.00000
      5     -43.8012      2.00000
      6     -43.7965      2.00000
      7     -43.7947      2.00000
      8     -43.7916      2.00000
      9     -43.7873      2.00000
     10     -43.7844      2.00000
     11     -43.7831      2.00000
     12     -43.7799      2.00000
     13     -43.7783      2.00000
     14     -43.7776      2.00000
     15     -43.7757      2.00000
     16     -43.7724      2.00000
     17     -22.1749      2.00000
     18     -22.1601      2.00000
     19     -22.1544      2.00000
     20     -22.1486      2.00000
     21     -22.1369      2.00000
     22     -22.1333      2.00000
     23     -22.1319      2.00000
     24     -22.1263      2.00000
     25     -22.1254      2.00000
     26     -22.1155      2.00000
     27     -22.1063      2.00000
     28     -22.0927      2.00000
     29     -22.0924      2.00000
     30     -22.0902      2.00000
     31     -22.0683      2.00000
     32     -22.0628      2.00000
     33     -22.0485      2.00000
     34     -22.0481      2.00000
     35     -22.0323      2.00000
     36     -22.0250      2.00000
     37     -21.9763      2.00000
     38     -21.9716      2.00000
     39     -21.9670      2.00000
     40     -21.9616      2.00000
     41     -21.9502      2.00000
     42     -21.9467      2.00000
     43     -21.9462      2.00000
     44     -21.9433      2.00000
     45     -21.9278      2.00000
     46     -21.9198      2.00000
     47     -21.9157      2.00000
     48     -21.9129      2.00000
     49     -21.9042      2.00000
     50     -21.9030      2.00000
     51     -21.8966      2.00000
     52     -21.8838      2.00000
     53     -21.8478      2.00000
     54     -21.8442      2.00000
     55     -21.8420      2.00000
     56     -21.8379      2.00000
     57     -21.8358      2.00000
     58     -21.8350      2.00000
     59     -21.8292      2.00000
     60     -21.8238      2.00000
     61     -21.8218      2.00000
     62     -21.8182      2.00000
     63     -21.8152      2.00000
     64     -21.8039      2.00000
     65      -2.8126      2.00000
     66      -2.5360      2.00000
     67      -2.2368      2.00000
     68      -2.1458      2.00000
     69      -2.0291      2.00000
     70      -2.0141      2.00000
     71      -1.6428      2.00000
     72      -1.5862      2.00000
     73      -0.9273      2.00000
     74      -0.8566      2.00000
     75      -0.8396      2.00000
     76      -0.8261      2.00000
     77      -0.7654      2.00000
     78      -0.7139      2.00000
     79      -0.7120      2.00000
     80      -0.6497      2.00000
     81       0.2961      2.00000
     82       0.5029      2.00000
     83       0.6331      2.00000
     84       0.6439      2.00000
     85       0.6557      2.00000
     86       0.7422      2.00000
     87       0.7782      2.00000
     88       0.7978      2.00000
     89       1.4521      2.00000
     90       1.6190      2.00000
     91       1.6553      2.00000
     92       1.6709      2.00000
     93       1.7950      2.00000
     94       1.8188      2.00000
     95       1.8855      2.00000
     96       1.8931      2.00000
     97       1.9074      2.00000
     98       1.9172      2.00000
     99       1.9540      2.00000
    100       1.9644      2.00000
    101       1.9954      2.00000
    102       2.0336      2.00000
    103       2.0624      2.00000
    104       2.0738      2.00000
    105       2.0903      2.00000
    106       2.1033      2.00000
    107       2.1148      2.00000
    108       2.1203      2.00000
    109       2.2026      2.00000
    110       2.2237      2.00000
    111       2.2455      2.00000
    112       2.2739      2.00000
    113       2.2766      2.00000
    114       2.3008      2.00000
    115       2.3261      2.00000
    116       2.3812      2.00000
    117       2.3966      2.00000
    118       2.4143      2.00000
    119       2.4559      2.00000
    120       2.4839      2.00000
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    122       2.6095      2.00000
    123       2.6492      2.00000
    124       2.7111      2.00000
    125       2.7286      2.00000
    126       2.7578      2.00000
    127       2.7584      2.00000
    128       2.7603      2.00000
    129       2.7757      2.00000
    130       2.8195      2.00000
    131       2.8225      2.00000
    132       2.8583      2.00000
    133       2.8646      2.00000
    134       2.8649      2.00000
    135       2.9096      2.00000
    136       2.9614      2.00000
    137       2.9883      2.00000
    138       3.0486      2.00000
    139       3.0805      2.00000
    140       3.0998      2.00000
    141       3.1189      2.00000
    142       3.1238      2.00000
    143       3.1488      2.00000
    144       3.1534      2.00000
    145       3.1956      2.00000
    146       3.1985      2.00000
    147       3.2037      2.00000
    148       3.2687      2.00000
    149       3.2869      2.00000
    150       3.2909      2.00000
    151       3.2998      2.00000
    152       3.3678      2.00000
    153       3.3878      2.00000
    154       3.3927      2.00000
    155       3.3952      2.00000
    156       3.4155      2.00000
    157       3.4590      2.00000
    158       3.4621      2.00000
    159       3.4783      2.00000
    160       3.5201      2.00000
    161       3.5817      2.00000
    162       3.6394      2.00000
    163       3.6435      2.00000
    164       3.6718      2.00000
    165       3.6805      2.00000
    166       3.7100      2.00000
    167       3.7713      2.00000
    168       3.7778      2.00000
    169       3.8122      2.00000
    170       3.8315      2.00000
    171       3.8511      2.00000
    172       3.8527      2.00000
    173       3.9919      2.00000
    174       4.0862      2.00000
    175       4.1377      2.00000
    176       4.2562      2.00013
    177       4.2881      2.00031
    178       4.4781      2.01817
    179       4.5104      2.02900
    180       4.6727      2.04738
    181       4.6857      2.02994
    182       4.6949      2.01382
    183       4.7402      1.88178
    184       4.9158      0.62388
    185       5.0244      0.03494
    186       5.0274      0.02685
    187       5.1805     -0.05055
    188       5.2433     -0.02404
    189       5.2827     -0.01297
    190       5.3623     -0.00275
    191       5.4694     -0.00019
    192       5.5105     -0.00006
    193       5.5109     -0.00006
    194       5.5846     -0.00001
    195       5.6113      0.00000
    196       5.7219      0.00000
    197       5.7378      0.00000
    198       5.7390      0.00000
    199       5.8946      0.00000
    200       5.9595      0.00000
    201       5.9833      0.00000
    202       6.0141      0.00000
    203       6.1677      0.00000
    204       6.2325      0.00000
    205       6.2365      0.00000
    206       6.3129      0.00000
    207       6.3901      0.00000
    208       6.5880      0.00000
    209       6.8644      0.00000
    210       6.9028      0.00000
    211       7.1122      0.00000
    212       7.1292      0.00000
    213       7.3273      0.00000
    214       7.3532      0.00000
    215       7.4142      0.00000
    216       7.4502      0.00000
    217       7.4938      0.00000
    218       7.4993      0.00000
    219       7.5981      0.00000
    220       7.6103      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
 
 pseudopotential strength for first ion, spin component:           1
-31.680 -18.924   0.003   0.000   0.000   0.003   0.000   0.000
-18.924 -15.875   0.020   0.000   0.000  -0.002   0.000   0.000
  0.003   0.020 -24.960   0.000   0.000   0.221   0.000   0.000
  0.000   0.000   0.000 -24.977   0.000   0.000   0.221   0.000
  0.000   0.000   0.000   0.000 -24.950   0.000   0.000   0.221
  0.003  -0.002   0.221   0.000   0.000  -0.553   0.000   0.000
  0.000   0.000   0.000   0.221   0.000   0.000  -0.553   0.000
  0.000   0.000   0.000   0.000   0.221   0.000   0.000  -0.553
  0.000   0.000   0.000   0.000   0.003   0.000   0.000   0.000
  0.000   0.000   0.000   0.003   0.000   0.000   0.000   0.000
 -0.009  -0.009  -0.004   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.004   0.003  -0.006   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.589  -0.988   0.019   0.000   0.000  -0.084   0.000   0.000   0.000   0.000   0.026   0.005  -0.037   0.000   0.000  -0.004
 -0.988   1.644  -0.036   0.000   0.000   0.147   0.000   0.000   0.000   0.000  -0.043  -0.010   0.063   0.000   0.000   0.016
  0.019  -0.036   2.035   0.000   0.000  -0.186   0.000   0.000   0.000   0.000   0.002  -0.002  -0.009   0.000   0.000   0.004
  0.000   0.000   0.000   2.031   0.000   0.000  -0.169  -0.002  -0.002  -0.016   0.000   0.000   0.000   0.001  -0.024   0.000
  0.000   0.000   0.000   0.000   2.034   0.000  -0.002  -0.189  -0.013  -0.001   0.000   0.000   0.000  -0.029   0.001   0.000
 -0.084   0.147  -0.186   0.000   0.000   0.562   0.000   0.000   0.000   0.000   0.004   0.009   0.059   0.000   0.000   0.003
  0.000   0.000   0.000  -0.169  -0.002   0.000   0.516   0.008   0.007   0.065   0.000   0.000   0.000  -0.005   0.043   0.000
  0.000   0.000   0.000  -0.002  -0.189   0.000   0.008   0.597   0.050   0.003   0.000   0.000   0.000   0.035  -0.002   0.000
  0.000   0.000   0.000  -0.002  -0.013   0.000   0.007   0.050   0.451   0.010   0.000   0.000   0.000  -0.661  -0.007   0.000
  0.000   0.000   0.000  -0.016  -0.001   0.000   0.065   0.003   0.010   0.409   0.000   0.000   0.000  -0.007  -0.545   0.000
  0.026  -0.043   0.002   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.394  -0.007   0.081   0.000   0.000  -0.597
  0.005  -0.010  -0.002   0.000   0.000   0.009   0.000   0.000   0.000   0.000  -0.007   0.642  -0.002   0.000   0.000   0.003
 -0.037   0.063  -0.009   0.000   0.000   0.059   0.000   0.000   0.000   0.000   0.081  -0.002   0.506   0.000   0.000  -0.035
  0.000   0.000   0.000   0.001  -0.029   0.000  -0.005   0.035  -0.661  -0.007   0.000   0.000   0.000   1.146   0.004   0.000
  0.000   0.000   0.000  -0.024   0.001   0.000   0.043  -0.002  -0.007  -0.545   0.000   0.000   0.000   0.004   0.858   0.000
 -0.004   0.016   0.004   0.000   0.000   0.003   0.000   0.000   0.000   0.000  -0.597   0.003  -0.035   0.000   0.000   1.101
 -0.002   0.004   0.001   0.000   0.000  -0.005   0.000   0.000   0.000   0.000   0.003  -0.727   0.002   0.000   0.000  -0.001
  0.045  -0.090   0.012   0.000   0.000  -0.044   0.000   0.000   0.000   0.000  -0.038   0.002  -0.581   0.000   0.000  -0.051


------------------------ aborting loop because EDIFF is reached ----------------------------------------




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


    CHARGE:  VPU time    3.19: CPU time    3.63
    FORLOC:  VPU time    0.13: CPU time    0.13
    FORNL :  VPU time   37.57: CPU time   37.72
    FORCOR:  VPU time    0.44: CPU time    0.60
    FORHAR:  VPU time    0.21: CPU time    0.26
    MIXING:  VPU time    0.02: CPU time    0.02


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -300.609735 eV

  energy  without entropy=     -300.628122  energy(sigma->0) =     -300.615864
 

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      269.53
  volume of cell :      553.26
      direct lattice vectors                 reciprocal lattice vectors
     6.717340000  0.000000000  0.000000000     0.148868451  0.000000000  0.000000000
     0.000000000 10.354930000  0.000000000     0.000000000  0.096572357  0.000000000
     0.000000000  0.000000000  7.954040000     0.000000000  0.000000000  0.125722274

  length of vectors
     6.717340000 10.354930000  7.954040000     0.148868451  0.096572357  0.125722274


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.518E-13 0.136E+03 0.501E-01   -.133E-12 -.133E+03 -.493E-01   0.000E+00 -.267E+01 -.616E-03   -.162E-12 -.357E-04 -.129E-04
   -.509E-13 0.136E+03 -.370E-01   -.132E-12 -.133E+03 0.386E-01   0.000E+00 -.267E+01 -.139E-02   -.161E-12 -.229E-04 0.126E-04
   0.222E-12 0.136E+03 0.280E-01   -.131E-12 -.133E+03 -.287E-01   0.000E+00 -.267E+01 0.156E-02   0.322E-13 -.409E-04 -.369E-05
   0.232E-12 0.136E+03 -.276E-01   -.103E-12 -.133E+03 0.262E-01   0.000E+00 -.267E+01 0.114E-02   0.337E-13 -.236E-04 0.365E-05
   -.466E-13 -.135E+03 -.570E+00   -.146E-12 0.133E+03 0.558E+00   0.000E+00 0.265E+01 0.386E-01   -.925E-13 0.246E-04 0.104E-04
   -.313E-13 -.136E+03 -.562E+00   -.149E-12 0.133E+03 0.548E+00   0.000E+00 0.269E+01 0.371E-01   -.927E-13 0.266E-04 -.802E-05
   0.230E-12 -.136E+03 -.163E-01   -.154E-12 0.133E+03 0.179E-01   0.000E+00 0.267E+01 -.355E-03   0.947E-13 0.377E-04 0.836E-05
   0.223E-12 -.136E+03 -.178E-01   -.149E-12 0.133E+03 0.194E-01   0.000E+00 0.267E+01 -.296E-03   0.921E-13 0.283E-04 -.759E-05
   0.389E-02 0.136E+03 0.333E+00   -.355E-02 -.133E+03 -.326E+00   -.502E-03 -.267E+01 -.163E-02   0.827E-05 -.763E-05 -.542E-05
   -.440E-03 0.136E+03 -.122E+00   0.452E-03 -.133E+03 0.120E+00   0.627E-05 -.267E+01 0.555E-03   0.352E-05 -.261E-04 0.292E-05
   -.389E-02 0.136E+03 0.333E+00   0.355E-02 -.133E+03 -.326E+00   0.502E-03 -.267E+01 -.163E-02   -.827E-05 -.763E-05 -.542E-05
   0.440E-03 0.136E+03 -.122E+00   -.452E-03 -.133E+03 0.120E+00   -.627E-05 -.267E+01 0.555E-03   -.352E-05 -.261E-04 0.292E-05
   -.626E-02 -.136E+03 -.158E-02   0.563E-02 0.133E+03 0.127E-02   0.231E-03 0.267E+01 0.175E-03   0.609E-05 0.115E-04 -.130E-04
   0.624E-02 -.136E+03 -.203E-02   -.562E-02 0.133E+03 0.169E-02   -.211E-03 0.267E+01 0.162E-03   -.258E-05 0.170E-04 0.138E-04
   0.626E-02 -.136E+03 -.158E-02   -.563E-02 0.133E+03 0.127E-02   -.231E-03 0.267E+01 0.175E-03   -.609E-05 0.115E-04 -.130E-04
   -.624E-02 -.136E+03 -.203E-02   0.562E-02 0.133E+03 0.169E-02   0.211E-03 0.267E+01 0.162E-03   0.258E-05 0.170E-04 0.138E-04
   0.240E-13 -.114E+03 0.548E-01   0.169E-12 0.111E+03 -.513E-01   0.000E+00 0.317E+01 -.305E-02   -.175E-12 0.266E-04 0.715E-06
   0.564E-14 -.114E+03 -.345E-01   0.201E-12 0.111E+03 0.377E-01   0.000E+00 0.317E+01 -.363E-02   -.177E-12 0.269E-04 -.111E-05
   0.712E-12 -.114E+03 0.225E-01   0.177E-12 0.111E+03 -.273E-01   0.000E+00 0.317E+01 0.444E-02   -.120E-13 0.201E-04 0.134E-04
   0.692E-12 -.114E+03 -.244E-01   0.206E-12 0.111E+03 0.245E-01   0.000E+00 0.317E+01 -.697E-04   -.152E-13 0.195E-04 -.141E-04
   -.397E-13 0.114E+03 -.626E-01   0.136E-12 -.111E+03 0.784E-01   0.000E+00 -.319E+01 -.125E-01   -.715E-13 -.947E-05 -.439E-05
   -.434E-13 0.115E+03 -.641E-01   0.133E-12 -.111E+03 0.797E-01   0.000E+00 -.316E+01 -.121E-01   -.733E-13 -.238E-04 0.736E-05
   0.691E-12 0.114E+03 -.236E-02   0.138E-12 -.111E+03 0.636E-02   0.000E+00 -.317E+01 -.540E-02   0.105E-12 -.190E-04 -.125E-04
   0.684E-12 0.114E+03 -.328E-02   0.135E-12 -.111E+03 0.721E-02   0.000E+00 -.317E+01 -.530E-02   0.105E-12 -.221E-04 0.138E-04
   0.151E-02 -.114E+03 0.215E+00   -.203E-02 0.111E+03 -.216E+00   0.537E-03 0.317E+01 -.133E-02   0.128E-05 0.213E-04 0.322E-05
   -.152E-03 -.114E+03 -.866E-01   0.326E-03 0.111E+03 0.904E-01   -.131E-03 0.317E+01 0.832E-04   -.363E-06 0.257E-04 -.592E-05
   -.151E-02 -.114E+03 0.215E+00   0.203E-02 0.111E+03 -.216E+00   -.537E-03 0.317E+01 -.133E-02   -.128E-05 0.213E-04 0.322E-05
   0.152E-03 -.114E+03 -.866E-01   -.326E-03 0.111E+03 0.904E-01   0.131E-03 0.317E+01 0.832E-04   0.363E-06 0.257E-04 -.592E-05
   -.178E-01 0.114E+03 -.602E-02   0.184E-01 -.111E+03 0.709E-02   -.430E-03 -.317E+01 -.110E-02   0.188E-05 -.112E-04 0.338E-05
   0.178E-01 0.114E+03 -.679E-02   -.183E-01 -.111E+03 0.780E-02   0.411E-03 -.317E+01 -.104E-02   -.429E-05 -.214E-04 -.356E-05
   0.178E-01 0.114E+03 -.602E-02   -.184E-01 -.111E+03 0.709E-02   0.430E-03 -.317E+01 -.110E-02   -.188E-05 -.112E-04 0.338E-05
   -.178E-01 0.114E+03 -.679E-02   0.183E-01 -.111E+03 0.780E-02   -.411E-03 -.317E+01 -.104E-02   0.429E-05 -.214E-04 -.356E-05
   -.101E-13 -.317E+01 0.629E+00   -.788E-14 0.295E+01 -.728E+00   0.000E+00 0.225E+00 0.270E-01   -.390E-14 -.403E-07 -.502E-06
   -.101E-13 -.316E+01 -.187E-01   -.189E-14 0.293E+01 0.198E-01   0.000E+00 0.225E+00 0.361E-03   -.388E-14 -.119E-05 0.114E-05
   -.103E-13 -.316E+01 0.113E-01   -.377E-14 0.293E+01 -.117E-01   0.000E+00 0.225E+00 -.111E-04   0.112E-13 0.836E-07 0.132E-05
   -.878E-14 -.316E+01 -.824E-02   -.733E-14 0.293E+01 0.778E-02   0.000E+00 0.225E+00 -.114E-03   0.112E-13 -.115E-05 -.144E-05
   -.771E-14 0.317E+01 0.143E-03   -.319E-14 -.294E+01 0.102E-03   0.000E+00 -.225E+00 0.601E-04   -.856E-14 -.203E-05 -.435E-06
   -.798E-14 0.316E+01 0.106E-03   -.364E-14 -.293E+01 0.137E-03   0.000E+00 -.225E+00 0.595E-04   -.855E-14 0.160E-05 0.522E-06
   -.206E-14 0.317E+01 -.261E-03   -.408E-14 -.294E+01 0.281E-04   0.000E+00 -.225E+00 -.397E-04   0.554E-14 -.242E-05 -.627E-06
   -.236E-14 0.316E+01 -.278E-03   -.497E-14 -.293E+01 0.540E-04   0.000E+00 -.225E+00 -.376E-04   0.552E-14 0.127E-05 0.683E-06
   0.445E-05 -.316E+01 0.197E-02   -.255E-05 0.293E+01 -.185E-02   0.426E-06 0.225E+00 0.232E-04   0.696E-06 -.941E-06 0.818E-06
   -.158E-05 -.316E+01 -.187E-02   0.204E-05 0.293E+01 0.173E-02   0.311E-06 0.225E+00 -.513E-04   -.117E-06 0.731E-06 -.912E-06
   -.445E-05 -.316E+01 0.197E-02   0.255E-05 0.293E+01 -.185E-02   -.426E-06 0.225E+00 0.232E-04   -.696E-06 -.941E-06 0.818E-06
   0.158E-05 -.316E+01 -.187E-02   -.204E-05 0.293E+01 0.173E-02   -.311E-06 0.225E+00 -.513E-04   0.117E-06 0.731E-06 -.912E-06
   -.201E-01 0.316E+01 -.128E-01   0.205E-01 -.293E+01 0.139E-01   0.436E-03 -.225E+00 0.524E-03   0.233E-05 -.782E-06 0.288E-06
   0.197E-01 0.317E+01 -.130E-01   -.201E-01 -.294E+01 0.140E-01   -.415E-03 -.225E+00 0.499E-03   -.822E-06 -.333E-06 0.711E-07
   0.201E-01 0.316E+01 -.128E-01   -.205E-01 -.293E+01 0.139E-01   -.436E-03 -.225E+00 0.524E-03   -.233E-05 -.782E-06 0.288E-06
   -.197E-01 0.317E+01 -.130E-01   0.201E-01 -.294E+01 0.140E-01   0.415E-03 -.225E+00 0.499E-03   0.822E-06 -.333E-06 0.711E-07
 -----------------------------------------------------------------------------------------------
   0.122E-10 0.260E-02 -.593E-01   -.414E-13 0.314E-12 0.133E-13   0.542E-19 -.260E-02 0.591E-01   -.993E-12 0.246E-04 -.202E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      8.88534      0.99425         0.000000     -0.016434      0.000154
      0.00000      8.88534      4.97128         0.000000     -0.016496      0.000279
      3.35867      8.88534      0.99425         0.000000     -0.016560      0.000878
      3.35867      8.88534      4.97128         0.000000     -0.016473     -0.000328
      0.00000      1.46959      2.98277         0.000000      0.008311      0.026842
      0.00000      1.46959      6.95979         0.000000      0.023034      0.023555
      3.35867      1.46959      2.98277         0.000000      0.016398      0.001252
      3.35867      1.46959      6.95979         0.000000      0.016594      0.001275
      1.67934      3.70788      0.99425        -0.000159     -0.016727      0.004671
      1.67934      3.70788      4.97128         0.000022     -0.016508     -0.001659
      5.03801      3.70788      0.99425         0.000159     -0.016727      0.004671
      5.03801      3.70788      4.97128        -0.000022     -0.016508     -0.001659
      1.67934      6.64705      2.98277        -0.000394      0.016222     -0.000152
      1.67934      6.64705      6.95979         0.000410      0.016759     -0.000160
      5.03801      6.64705      2.98277         0.000394      0.016222     -0.000152
      5.03801      6.64705      6.95979        -0.000410      0.016759     -0.000160
      0.00000      5.91213      0.99425         0.000000      0.005006      0.000527
      0.00000      5.91213      4.97128         0.000000      0.005011     -0.000480
      3.35867      5.91213      0.99425         0.000000      0.004971     -0.000384
      3.35867      5.91213      4.97128         0.000000      0.005022      0.000016
      0.00000      4.44280      2.98277         0.000000      0.000605      0.003289
      0.00000      4.44280      6.95979         0.000000     -0.010676      0.003393
      3.35867      4.44280      2.98277         0.000000     -0.004973     -0.001406
      3.35867      4.44280      6.95979         0.000000     -0.005095     -0.001357
      1.67934      0.73467      0.99425         0.000020      0.005036     -0.002373
      1.67934      0.73467      4.97128         0.000042      0.004995      0.003920
      5.03801      0.73467      0.99425        -0.000020      0.005036     -0.002373
      5.03801      0.73467      4.97128        -0.000042      0.004995      0.003920
      1.67934      9.62026      2.98277         0.000170     -0.004931     -0.000030
      1.67934      9.62026      6.95979        -0.000149     -0.005149     -0.000020
      5.03801      9.62026      2.98277        -0.000170     -0.004931     -0.000030
      5.03801      9.62026      6.95979         0.000149     -0.005149     -0.000020
      0.00000      2.34512      1.01426         0.000000     -0.002300     -0.072608
      0.00000      2.34512      4.97128         0.000000     -0.004698      0.001472
      3.35867      2.34512      0.99425         0.000000     -0.004707     -0.000333
      3.35867      2.34512      4.97128         0.000000     -0.004710     -0.000571
      0.00000      8.00981      2.98277         0.000000      0.004720      0.000308
      0.00000      8.00981      6.95979         0.000000      0.004699      0.000305
      3.35867      8.00981      2.98277         0.000000      0.004333     -0.000271
      3.35867      8.00981      6.95979         0.000000      0.005090     -0.000258
      1.67934      7.52259      0.99425         0.000003     -0.004704      0.000142
      1.67934      7.52259      4.97128         0.000001     -0.004706     -0.000184
      5.03801      7.52259      0.99425        -0.000003     -0.004704      0.000142
      5.03801      7.52259      4.97128        -0.000001     -0.004706     -0.000184
      1.67934      2.83234      2.98277         0.000862      0.004226      0.001571
      1.67934      2.83234      6.95979        -0.000829      0.005151      0.001498
      5.03801      2.83234      2.98277        -0.000862      0.004226      0.001571
      5.03801      2.83234      6.95979         0.000829      0.005151      0.001498
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000029     -0.000137


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



 mean value of Nose-termostat <S>:     1.000 mean value of <T> :     0.000
 mean temperature <T/S>/<1/S>  :     0.000

 writing wavefunctions
     LOOP+:  VPU time 2678.92: CPU time 3032.03
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2704.217
                            User time (sec):     2283.941
                          System time (sec):      420.276
                         Elapsed time (sec):     3065.463
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:     12098087
                          Major page faults:            0
                 Voluntary context switches:      3747861
