 vasp.5.4.1 24Jun15 (build Nov 25 2015 22:48:06) complex                        
  
 executed on      IFC91_craympich date 2016.02.04  15:04:00
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    8 groups


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


 INCAR:
 POTCAR:   PAW_PBE Ca_pv 06Sep2000                
 POTCAR:   PAW_PBE Al 04Jan2001                   
 POTCAR:   PAW_PBE Si 05Jan2001                   
 POTCAR:   PAW_PBE H 15Jun2001                    
 POTCAR:   PAW_PBE O 08Apr2002                    
 POTCAR:   PAW_PBE Ca_pv 06Sep2000                
   VRHFIN =Ca: p6s2d0.01                                                        
   LEXCH  = PE                                                                  
   EATOM  =   612.5326 eV,   45.0199 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ca_pv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.300    partial core radius                                     
   POMASS =   40.078; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    3.000    outmost cutoff radius                                   
   RWIGS  =    3.300; RWIGS  =    1.746    wigner-seitz radius (au A)           
   ENMAX  =  119.554; ENMIN  =   89.665 eV                                      
   RCLOC  =    1.709    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  325.799                                                            
   DEXC   =    -.003                                                            
   RMAX   =    4.217    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    3.090    radius for radial grids                                 
   QCUT   =   -2.964; QGAM   =    5.929    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     1   .000     23  3.000                                                     
     1   .100     23  3.000                                                     
     0   .000     23  3.000                                                     
     0   .000     23  3.000                                                     
     2   .000     23  3.000                                                     
     2   .000     23  3.000                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges 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=           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=           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 Al 04Jan2001                   
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.982; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    -.041                                                            
   RMAX   =    2.974    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   QCUT   =   -4.203; QGAM   =    8.405    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1  1.000     23  1.900                                                     
     2   .000      7  1.900                                                     
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:   PAW_PBE Si 05Jan2001                   
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    -.007                                                            
   RMAX   =    2.944    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   QCUT   =   -4.246; QGAM   =    8.493    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000      7  1.900                                                     
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:   PAW_PBE H 15Jun2001                    
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,     .9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =    1.000; 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
 
 POTCAR:   PAW_PBE O 08Apr2002                    
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =     .820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.264    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   QCUT   =   -5.520; QGAM   =   11.041    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0  -.700     23  1.200                                                     
     1   .000     23  1.520                                                     
     1   .600     23  1.520                                                     
     2   .000      7  1.500                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 12.47
 optimisation between [QCUT,QGAM] = [ 12.47, 25.07] = [ 43.56,175.99] Ry 
 Optimized for a Real-space Cutoff    1.70 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1     12    12.472    10.124    0.50E-05    0.38E-05    0.22E-06
   1     12    12.472    15.688    0.29E-04    0.26E-04    0.32E-06
   0     13    12.472    30.891    0.14E-04    0.30E-05    0.75E-07
   0     13    12.472    82.306    0.19E-04    0.26E-04    0.98E-06
   2     12    12.472     5.654    0.33E-04    0.30E-05    0.21E-06
   2     12    12.472    12.029    0.13E-03    0.41E-04    0.13E-05
 WARNING: PSMAXN for non-local potential too small
          PSMAXN should be >   12.5490833729506       NTYP=           1
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 12.50, 25.00] = [ 43.76,175.03] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.501    13.410    0.14E-04    0.73E-05    0.56E-08
   0      9    12.501   140.052    0.64E-04    0.70E-04    0.60E-07
   1      8    12.501     9.624    0.28E-04    0.23E-04    0.19E-07
   1      8    12.501    53.353    0.16E-03    0.18E-03    0.68E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 12.50, 25.00] = [ 43.76,175.03] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.501     8.708    0.14E-04    0.64E-05    0.48E-08
   0      9    12.501   106.241    0.99E-04    0.81E-04    0.70E-07
   1      8    12.501     5.901    0.24E-04    0.20E-04    0.18E-07
   1      8    12.501    73.241    0.20E-03    0.24E-03    0.75E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [ 12.31, 24.97] = [ 42.46,174.58] Ry 
 Optimized for a Real-space Cutoff    1.13 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    12.313     4.436    0.23E-04    0.11E-04    0.40E-07
   0      8    12.313    16.131    0.92E-04    0.23E-03    0.26E-06
   1      8    12.313     4.654    0.24E-03    0.28E-03    0.15E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 12.38, 25.00] = [ 42.90,175.06] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.378     4.192    0.16E-04    0.96E-05    0.57E-07
   0      9    12.378     8.473    0.17E-03    0.81E-05    0.33E-06
   1      8    12.378     2.474    0.24E-04    0.82E-05    0.33E-07
   1      8    12.378     3.912    0.18E-03    0.14E-03    0.26E-06
 PAW_PBE Ca_pv 06Sep2000                :
 energy of atom  1       EATOM= -612.5326
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
 PAW_PBE Al 04Jan2001                   :
 energy of atom  2       EATOM=  -53.5387
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 PAW_PBE Si 05Jan2001                   :
 energy of atom  3       EATOM= -103.0669
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
 PAW_PBE H 15Jun2001                    :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 PAW_PBE O 08Apr2002                    :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0168 (will be added to EATOM!!)
 
 
 POSCAR: Ca2 Al8 Si4 H4 O24                      
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.906  0.095  0.749-  34 2.43  29 2.43  19 2.44  24 2.45  42 2.50  37 2.51  11 3.56  14 3.59
                            10 3.59  14 3.60  14 3.61  11 3.61   3 3.62  11 3.62   3 3.64   3 3.65
   2  0.095  0.906  0.249-  33 2.43  30 2.43  20 2.44  23 2.45  41 2.50  38 2.51  12 3.56  13 3.59
                             9 3.59  13 3.60  13 3.61  12 3.61   4 3.62  12 3.62   4 3.64   4 3.65
   3  0.533  0.393  0.641-  21 1.74  29 1.78  37 1.78  19 1.79  11 2.94  11 2.94  11 3.04   7 3.17
                             5 3.24   1 3.62   1 3.64   1 3.65
   4  0.393  0.533  0.141-  22 1.74  30 1.78  38 1.78  20 1.79  12 2.94  12 2.94  12 3.04   8 3.17
                             6 3.24   2 3.62   2 3.64   2 3.65
   5  0.832  0.667  0.499-  21 1.89  35 1.89  39 1.92  27 1.92  25 1.96  31 1.96   7 2.97   7 2.97
                             7 2.98  13 3.23  11 3.23   9 3.24   3 3.24
   6  0.667  0.832  0.999-  22 1.89  36 1.89  40 1.92  28 1.92  26 1.96  32 1.96   8 2.97   8 2.97
                             8 2.98  14 3.23  12 3.23  10 3.24   4 3.24
   7  0.165  0.334  0.499-  35 1.87  21 1.87  27 1.91  39 1.91  31 2.02  25 2.02   5 2.97   5 2.97
                             5 2.98   9 3.17   3 3.17
   8  0.334  0.165  0.999-  36 1.87  22 1.87  28 1.91  40 1.91  32 2.02  26 2.02   6 2.97   6 2.97
                             6 2.98  10 3.17   4 3.17
   9  0.807  0.291  0.358-  35 1.74  41 1.78  23 1.78  33 1.79  13 2.94  13 2.95  13 3.04   7 3.17
                             5 3.24   2 3.59   2 3.66   2 3.66
  10  0.291  0.807  0.858-  36 1.74  42 1.78  24 1.78  34 1.79  14 2.94  14 2.95  14 3.04   8 3.17
                             6 3.24   1 3.59   1 3.66   1 3.66
  11  0.194  0.713  0.644-  25 1.64  19 1.65  29 1.65  37 1.65   3 2.94   3 2.94   3 3.04   5 3.23
                             1 3.56   1 3.61   1 3.62
  12  0.713  0.194  0.144-  26 1.64  20 1.65  30 1.65  38 1.65   4 2.94   4 2.94   4 3.04   6 3.23
                             2 3.56   2 3.61   2 3.62
  13  0.464  0.608  0.354-  31 1.64  33 1.65  41 1.65  23 1.66   9 2.94   9 2.95   9 3.04   5 3.23
                             2 3.59   2 3.60   2 3.61
  14  0.608  0.464  0.854-  32 1.64  34 1.65  42 1.65  24 1.66  10 2.94  10 2.95  10 3.04   6 3.23
                             1 3.59   1 3.60   1 3.61
  15  0.706  0.023  0.560-  39 0.97
  16  0.023  0.706  0.060-  40 0.97
  17  0.292  0.980  0.439-  27 0.97
  18  0.980  0.292  0.939-  28 0.97
  19  0.895  0.682  0.679-  11 1.65   3 1.79   1 2.44
  20  0.682  0.895  0.179-  12 1.65   4 1.79   2 2.44
  21  0.515  0.410  0.552-   3 1.74   7 1.87   5 1.89
  22  0.410  0.515  0.052-   4 1.74   8 1.87   6 1.89
  23  0.132  0.335  0.319-  13 1.66   9 1.78   2 2.45
  24  0.335  0.132  0.819-  14 1.66  10 1.78   1 2.45
  25  0.137  0.648  0.560-  11 1.64   5 1.96   7 2.02
  26  0.648  0.137  0.060-  12 1.64   6 1.96   8 2.02
  27  0.110  0.983  0.447-  17 0.97   7 1.91   5 1.92
  28  0.983  0.110  0.947-  18 0.97   8 1.91   6 1.92
  29  0.262  0.462  0.678-  11 1.65   3 1.78   1 2.43
  30  0.462  0.262  0.178-  12 1.65   4 1.78   2 2.43
  31  0.484  0.603  0.439-  13 1.64   5 1.96   7 2.02
  32  0.603  0.484  0.939-  14 1.64   6 1.96   8 2.02
  33  0.723  0.555  0.321-  13 1.65   9 1.79   2 2.43
  34  0.555  0.723  0.821-  14 1.65  10 1.79   1 2.43
  35  0.873  0.371  0.447-   9 1.74   7 1.87   5 1.89
  36  0.371  0.873  0.947-  10 1.74   8 1.87   6 1.89
  37  0.487  0.049  0.668-  11 1.65   3 1.78   1 2.51
  38  0.049  0.487  0.168-  12 1.65   4 1.78   2 2.51
  39  0.889  0.021  0.551-  15 0.97   7 1.91   5 1.92
  40  0.021  0.889  0.051-  16 0.97   8 1.91   6 1.92
  41  0.498  0.926  0.330-  13 1.65   9 1.78   2 2.50
  42  0.926  0.498  0.830-  14 1.65  10 1.78   1 2.50
 
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     5.1498155684
 B/A-ratio  =     1.7323489440
 C/A-ratio  =     4.0883772622
 COS(beta)  =    -0.1995609299
  
  Lattice vectors:
  
 A1 = (  -2.5601942466,   4.4606387809,   0.2748736374)
 A2 = (  -2.5601942466,  -4.4606387809,   0.2748736374)
 A3 = (  10.4170732400,   0.0000000000,  18.2967722832)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: CaAl4Si2O12H2                           

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   179.999999     0.000000    -1.000000     0.000000    -1.000000    -1.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     36 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.062500  0.062500  0.250000      2.000000
  0.187500  0.062500  0.250000      4.000000
  0.312500  0.062500  0.250000      4.000000
  0.437500  0.062500  0.250000      4.000000
 -0.437500  0.062500  0.250000      4.000000
 -0.312500  0.062500  0.250000      4.000000
 -0.187500  0.062500  0.250000      4.000000
 -0.062500  0.062500  0.250000      4.000000
  0.187500  0.187500  0.250000      2.000000
  0.312500  0.187500  0.250000      4.000000
  0.437500  0.187500  0.250000      4.000000
 -0.437500  0.187500  0.250000      4.000000
 -0.312500  0.187500  0.250000      4.000000
 -0.187500  0.187500  0.250000      4.000000
 -0.062500  0.187500  0.250000      4.000000
  0.312500  0.312500  0.250000      2.000000
  0.437500  0.312500  0.250000      4.000000
 -0.437500  0.312500  0.250000      4.000000
 -0.312500  0.312500  0.250000      4.000000
 -0.187500  0.312500  0.250000      4.000000
 -0.062500  0.312500  0.250000      4.000000
  0.437500  0.437500  0.250000      2.000000
 -0.437500  0.437500  0.250000      4.000000
 -0.312500  0.437500  0.250000      4.000000
 -0.187500  0.437500  0.250000      4.000000
 -0.062500  0.437500  0.250000      4.000000
 -0.437500 -0.437500  0.250000      2.000000
 -0.312500 -0.437500  0.250000      4.000000
 -0.187500 -0.437500  0.250000      4.000000
 -0.062500 -0.437500  0.250000      4.000000
 -0.312500 -0.312500  0.250000      2.000000
 -0.187500 -0.312500  0.250000      4.000000
 -0.062500 -0.312500  0.250000      4.000000
 -0.187500 -0.187500  0.250000      2.000000
 -0.062500 -0.187500  0.250000      4.000000
 -0.062500 -0.062500  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
 -0.025771 -0.000000 -0.012655      2.000000
 -0.050159 -0.014011 -0.012433      4.000000
 -0.074548 -0.028023 -0.012212      4.000000
 -0.098936 -0.042034 -0.011990      4.000000
  0.071783  0.056046 -0.013542      4.000000
  0.047394  0.042034 -0.013320      4.000000
  0.023006  0.028023 -0.013098      4.000000
 -0.001382  0.014011 -0.012877      4.000000
 -0.074548  0.000000 -0.012212      2.000000
 -0.098936 -0.014011 -0.011990      4.000000
 -0.123325 -0.028023 -0.011768      4.000000
  0.047394  0.070057 -0.013320      4.000000
  0.023006  0.056046 -0.013098      4.000000
 -0.001382  0.042034 -0.012877      4.000000
 -0.025771  0.028023 -0.012655      4.000000
 -0.123325  0.000000 -0.011768      2.000000
 -0.147713 -0.014011 -0.011546      4.000000
  0.023006  0.084069 -0.013098      4.000000
 -0.001382  0.070057 -0.012877      4.000000
 -0.025771  0.056046 -0.012655      4.000000
 -0.050159  0.042034 -0.012433      4.000000
 -0.172101  0.000000 -0.011325      2.000000
 -0.001382  0.098080 -0.012877      4.000000
 -0.025771  0.084069 -0.012655      4.000000
 -0.050159  0.070057 -0.012433      4.000000
 -0.074548  0.056046 -0.012212      4.000000
  0.169336  0.000000 -0.014428      2.000000
  0.144948 -0.014011 -0.014207      4.000000
  0.120560 -0.028023 -0.013985      4.000000
  0.096171 -0.042034 -0.013763      4.000000
  0.120560  0.000000 -0.013985      2.000000
  0.096171 -0.014011 -0.013763      4.000000
  0.071783 -0.028023 -0.013542      4.000000
  0.071783 -0.000000 -0.013542      2.000000
  0.047394 -0.014011 -0.013320      4.000000
  0.023006  0.000000 -0.013098      2.000000
 
 TETIRR: Found    189 inequivalent tetrahedra from      768


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




 Dimension of arrays:
   k-points           NKPTS =     36   k-points in BZ     NKDIM =     36   number of bands    NBANDS=    128
   number of dos      NEDOS =    301   number of ions     NIONS =     42
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 282240
   max r-space proj   IRMAX =  13263   max aug-charges    IRDMAX=  44777
   dimension x,y,z NGX =    42 NGY =   42 NGZ =  160
   dimension x,y,z NGXF=    84 NGYF=   84 NGZF=  320
   support grid    NGXF=    84 NGYF=   84 NGZF=  320
   ions per type =               2   8   4   4  24
 NGX,Y,Z   is equivalent  to a cutoff of  13.56, 13.56, 13.71 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  27.11, 27.11, 27.43 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    41 NGY =   41 NGZ =  155
 SYSTEM =  unknown system                          
 POSCAR =  Ca2 Al8 Si4 H4 O24                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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  =  600.0 eV  44.10 Ry    6.64 a.u.  10.29 10.29 38.74*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025  -0.00025
   ROPT   =   -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.606E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  40.08 26.98 28.09  1.00 16.00
  Ionic Valenz
   ZVAL   =   8.00  3.00  4.00  1.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     204.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =    -5;   SIGMA  =   0.00  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.20E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.56        71.25
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.263779  2.388195 21.730358  1.597136
  Thomas-Fermi vector in A             =   2.397118
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform 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           26
 WARNING: no broadening specified (might cause bad convergence)
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      600.00
  volume of cell :      443.45
      direct lattice vectors                 reciprocal lattice vectors
    -2.560194247 -4.460638781  0.274873637    -0.195107285 -0.112091569  0.001773366
    -2.560194247  4.460638781  0.274873637    -0.195107285  0.112091569  0.001773366
    -0.176296253  0.000000000-19.396266833    -0.005529915 -0.000000000 -0.051506050

  length of vectors
     5.150480408  5.150480408 19.397068011     0.225021149  0.225021149  0.051802058


 
 k-points in units of 2pi/SCALE and weight: CaAl4Si2O12H2                           
  -0.02577089 -0.00000000 -0.01265484       0.016
  -0.05015930 -0.01401145 -0.01243317       0.031
  -0.07454771 -0.02802289 -0.01221150       0.031
  -0.09893612 -0.04203434 -0.01198983       0.031
   0.07178275  0.05604578 -0.01354152       0.031
   0.04739434  0.04203434 -0.01331985       0.031
   0.02300593  0.02802289 -0.01309818       0.031
  -0.00138248  0.01401145 -0.01287651       0.031
  -0.07454771 -0.00000000 -0.01221150       0.016
  -0.09893612 -0.01401145 -0.01198983       0.031
  -0.12332453 -0.02802289 -0.01176816       0.031
   0.04739434  0.07005723 -0.01331985       0.031
   0.02300593  0.05604578 -0.01309818       0.031
  -0.00138248  0.04203434 -0.01287651       0.031
  -0.02577089  0.02802289 -0.01265484       0.031
  -0.12332453 -0.00000000 -0.01176816       0.016
  -0.14771294 -0.01401145 -0.01154649       0.031
   0.02300593  0.08406868 -0.01309818       0.031
  -0.00138248  0.07005723 -0.01287651       0.031
  -0.02577089  0.05604578 -0.01265484       0.031
  -0.05015930  0.04203434 -0.01243317       0.031
  -0.17210135  0.00000000 -0.01132482       0.016
  -0.00138248  0.09808012 -0.01287651       0.031
  -0.02577089  0.08406868 -0.01265484       0.031
  -0.05015930  0.07005723 -0.01243317       0.031
  -0.07454771  0.05604578 -0.01221150       0.031
   0.16933640 -0.00000000 -0.01442821       0.016
   0.14494799 -0.01401145 -0.01420654       0.031
   0.12055957 -0.02802289 -0.01398487       0.031
   0.09617116 -0.04203434 -0.01376320       0.031
   0.12055957  0.00000000 -0.01398487       0.016
   0.09617116 -0.01401145 -0.01376320       0.031
   0.07178275 -0.02802289 -0.01354152       0.031
   0.07178275 -0.00000000 -0.01354152       0.016
   0.04739434 -0.01401145 -0.01331985       0.031
   0.02300593 -0.00000000 -0.01309818       0.016
 
 k-points in reciprocal lattice and weights: CaAl4Si2O12H2                           
   0.06250000  0.06250000  0.25000000       0.016
   0.18750000  0.06250000  0.25000000       0.031
   0.31250000  0.06250000  0.25000000       0.031
   0.43750000  0.06250000  0.25000000       0.031
  -0.43750000  0.06250000  0.25000000       0.031
  -0.31250000  0.06250000  0.25000000       0.031
  -0.18750000  0.06250000  0.25000000       0.031
  -0.06250000  0.06250000  0.25000000       0.031
   0.18750000  0.18750000  0.25000000       0.016
   0.31250000  0.18750000  0.25000000       0.031
   0.43750000  0.18750000  0.25000000       0.031
  -0.43750000  0.18750000  0.25000000       0.031
  -0.31250000  0.18750000  0.25000000       0.031
  -0.18750000  0.18750000  0.25000000       0.031
  -0.06250000  0.18750000  0.25000000       0.031
   0.31250000  0.31250000  0.25000000       0.016
   0.43750000  0.31250000  0.25000000       0.031
  -0.43750000  0.31250000  0.25000000       0.031
  -0.31250000  0.31250000  0.25000000       0.031
  -0.18750000  0.31250000  0.25000000       0.031
  -0.06250000  0.31250000  0.25000000       0.031
   0.43750000  0.43750000  0.25000000       0.016
  -0.43750000  0.43750000  0.25000000       0.031
  -0.31250000  0.43750000  0.25000000       0.031
  -0.18750000  0.43750000  0.25000000       0.031
  -0.06250000  0.43750000  0.25000000       0.031
  -0.43750000 -0.43750000  0.25000000       0.016
  -0.31250000 -0.43750000  0.25000000       0.031
  -0.18750000 -0.43750000  0.25000000       0.031
  -0.06250000 -0.43750000  0.25000000       0.031
  -0.31250000 -0.31250000  0.25000000       0.016
  -0.18750000 -0.31250000  0.25000000       0.031
  -0.06250000 -0.31250000  0.25000000       0.031
  -0.18750000 -0.18750000  0.25000000       0.016
  -0.06250000 -0.18750000  0.25000000       0.031
  -0.06250000 -0.06250000  0.25000000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.90565794  0.09454665  0.74915538
   0.09454665  0.90565794  0.24915538
   0.53322514  0.39310001  0.64067324
   0.39310001  0.53322514  0.14067324
   0.83168923  0.66659457  0.49906399
   0.66659457  0.83168923  0.99906399
   0.16547733  0.33421807  0.49917966
   0.33421807  0.16547733  0.99917966
   0.80677431  0.29055122  0.35753526
   0.29055122  0.80677431  0.85753526
   0.19413556  0.71258646  0.64400795
   0.71258646  0.19413556  0.14400795
   0.46364195  0.60775551  0.35419717
   0.60775551  0.46364195  0.85419717
   0.70630189  0.02348583  0.55983981
   0.02348583  0.70630189  0.05983981
   0.29235467  0.97956038  0.43867221
   0.97956038  0.29235467  0.93867221
   0.89456660  0.68197076  0.67869209
   0.68197076  0.89456660  0.17869209
   0.51474825  0.41017862  0.55150884
   0.41017862  0.51474825  0.05150884
   0.13248232  0.33476279  0.31922290
   0.33476279  0.13248232  0.81922290
   0.13693859  0.64751297  0.55958651
   0.64751297  0.13693859  0.05958651
   0.11000258  0.98337874  0.44746427
   0.98337874  0.11000258  0.94746427
   0.26233066  0.46214216  0.67777081
   0.46214216  0.26233066  0.17777081
   0.48401660  0.60271082  0.43859782
   0.60271082  0.48401660  0.93859782
   0.72308821  0.55463279  0.32073029
   0.55463279  0.72308821  0.82073029
   0.87318689  0.37123933  0.44674653
   0.37123933  0.87318689  0.94674653
   0.48746829  0.04854451  0.66800858
   0.04854451  0.48746829  0.16800858
   0.88901982  0.02089507  0.55077874
   0.02089507  0.88901982  0.05077874
   0.49779462  0.92613128  0.33016795
   0.92613128  0.49779462  0.83016795
 
 position of ions in cartesian coordinates  (Angst):
  -2.69279133 -3.61807445-14.25588786
  -2.60464321  3.61807445 -4.55775444
  -2.48452061 -0.62504761-12.17204670
  -2.39637248  0.62504761 -2.47391328
  -3.92388066 -0.73642763 -9.26813960
  -4.01202879  0.73642763-18.96627302
  -1.36732078  0.75269147 -9.54486873
  -1.45546891 -0.75269147-19.24300215
  -2.87239865 -2.30268475 -6.63322342
  -2.96054677  2.30268475-16.33135684
  -2.43492069  2.31262222-12.24211600
  -2.34677257 -2.31262222 -2.54398258
  -2.80542924  0.64283851 -6.57560394
  -2.89357737 -0.64283851-16.27373736
  -1.96709599 -3.04579583-10.65820301
  -1.87894786  3.04579583 -0.96006959
  -3.33368586  3.06537642 -8.15898723
  -3.42183399 -3.06537642-17.85712065
  -4.15589275 -0.94831328-12.73074437
  -4.06774462  0.94831328 -3.03261096
  -2.46522140 -0.46644732-10.44297466
  -2.37707327  0.46644732 -0.74484125
  -1.25251604  0.90230012 -6.06329918
  -1.34066417 -0.90230012-15.76143260
  -2.10700138  2.27748790-10.63826428
  -2.01885326 -2.27748790 -0.94013086
  -2.87815485  3.89581559 -8.37859467
  -2.96630297 -3.89581559-18.07672809
  -1.97427962  0.89128694-12.94708492
  -1.88613149 -0.89128694 -3.24895150
  -2.85955643  0.52945205 -8.20844769
  -2.94770455 -0.52945205-17.90658110
  -3.32775748 -0.75141877 -5.86975838
  -3.41590561  0.75141877-15.56789180
  -3.26473258 -2.23900675 -8.32315499
  -3.35288070  2.23900675-18.02128841
  -1.49006431 -1.95788045-12.80953691
  -1.40191618  1.95788045 -3.11140349
  -2.42665910 -3.87239093-10.43293980
  -2.33851097  3.87239093 -0.73480638
  -3.70373429  1.91065511 -6.01262592
  -3.79188241 -1.91065511-15.71075934
 


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


 k-point  1 :   0.0625 0.0625 0.2500  plane waves:   14827
 k-point  2 :   0.1875 0.0625 0.2500  plane waves:   14812
 k-point  3 :   0.3125 0.0625 0.2500  plane waves:   14798
 k-point  4 :   0.4375 0.0625 0.2500  plane waves:   14813
 k-point  5 :  -0.4375 0.0625 0.2500  plane waves:   14810
 k-point  6 :  -0.3125 0.0625 0.2500  plane waves:   14800
 k-point  7 :  -0.1875 0.0625 0.2500  plane waves:   14828
 k-point  8 :  -0.0625 0.0625 0.2500  plane waves:   14807
 k-point  9 :   0.1875 0.1875 0.2500  plane waves:   14795
 k-point 10 :   0.3125 0.1875 0.2500  plane waves:   14782
 k-point 11 :   0.4375 0.1875 0.2500  plane waves:   14798
 k-point 12 :  -0.4375 0.1875 0.2500  plane waves:   14812
 k-point 13 :  -0.3125 0.1875 0.2500  plane waves:   14784
 k-point 14 :  -0.1875 0.1875 0.2500  plane waves:   14811
 k-point 15 :  -0.0625 0.1875 0.2500  plane waves:   14818
 k-point 16 :   0.3125 0.3125 0.2500  plane waves:   14795
 k-point 17 :   0.4375 0.3125 0.2500  plane waves:   14775
 k-point 18 :  -0.4375 0.3125 0.2500  plane waves:   14780
 k-point 19 :  -0.3125 0.3125 0.2500  plane waves:   14794
 k-point 20 :  -0.1875 0.3125 0.2500  plane waves:   14801
 k-point 21 :  -0.0625 0.3125 0.2500  plane waves:   14802
 k-point 22 :   0.4375 0.4375 0.2500  plane waves:   14793
 k-point 23 :  -0.4375 0.4375 0.2500  plane waves:   14823
 k-point 24 :  -0.3125 0.4375 0.2500  plane waves:   14797
 k-point 25 :  -0.1875 0.4375 0.2500  plane waves:   14790
 k-point 26 :  -0.0625 0.4375 0.2500  plane waves:   14799
 k-point 27 :  -0.4375-0.4375 0.2500  plane waves:   14783
 k-point 28 :  -0.3125-0.4375 0.2500  plane waves:   14782
 k-point 29 :  -0.1875-0.4375 0.2500  plane waves:   14785
 k-point 30 :  -0.0625-0.4375 0.2500  plane waves:   14807
 k-point 31 :  -0.3125-0.3125 0.2500  plane waves:   14761
 k-point 32 :  -0.1875-0.3125 0.2500  plane waves:   14784
 k-point 33 :  -0.0625-0.3125 0.2500  plane waves:   14801
 k-point 34 :  -0.1875-0.1875 0.2500  plane waves:   14778
 k-point 35 :  -0.0625-0.1875 0.2500  plane waves:   14798
 k-point 36 :  -0.0625-0.0625 0.2500  plane waves:   14799

 maximum and minimum number of plane-waves per node :      3719     3677

 maximum number of plane-waves:     14828
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   38
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -38

 NGX is ok and might be reduce to  42
 NGY is ok and might be reduce to  42
 NGZ is ok and might be reduce to 154

 real space projection operators:
  total allocation   :      13283.80 KBytes
  max/ min on nodes  :       3508.41       3135.36


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


 total amount of memory used by VASP on root node    93395. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      13758. kBytes
   fftplans  :       4851. kBytes
   grid      :       9447. kBytes
   one-center:        171. kBytes
   wavefun   :      35168. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0022
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 77
  (NGX  = 84   NGY  = 84   NGZ  =320)
  gives a total of  33957 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     204.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         3483
 Maximum index for augmentation-charges         2221 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.232
 Maximum number of real-space cells 4x 4x 1
 Maximum number of reciprocal cells 2x 2x 6

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0000: real time    0.0020


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


    POTLOK:  cpu time    0.0560: real time    0.0559
    SETDIJ:  cpu time    0.0080: real time    0.0089
     EDDAV:  cpu time   12.1008: real time   12.1800
 BZINTS: Fermi energy: 26.172352;204.000000 electrons
         Band energy:1654.597931;  BLOECHL correction: -0.821013
       DOS:  cpu time    0.0440: real time    0.0417
    --------------------------------------------
      LOOP:  cpu time   12.2128: real time   12.3089

 eigenvalue-minimisations  : 11192
 total energy-change (2. order) : 0.2726891E+04  (-0.9462738E+04)
 number of electron     204.0000000 magnetization 
 augmentation part      204.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3274.33301705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.00350032
  PAW double counting   =      7071.17828647    -6786.06564365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      1654.59793123
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2726.89114912 eV

  energy without entropy =     2726.89114912  energy(sigma->0) =     2726.89114912


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




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


     EDDAV:  cpu time   12.2488: real time   12.2578
 BZINTS: Fermi energy: 11.997038;204.000000 electrons
         Band energy:-784.195579;  BLOECHL correction: -0.149698
       DOS:  cpu time    0.0400: real time    0.0403
    --------------------------------------------
      LOOP:  cpu time   12.2888: real time   12.3134

 eigenvalue-minimisations  : 11400
 total energy-change (2. order) :-0.2438794E+04  (-0.2220415E+04)
 number of electron     204.0000000 magnetization 
 augmentation part      204.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3274.33301705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.00350032
  PAW double counting   =      7071.17828647    -6786.06564365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -784.19557944
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       288.09763845 eV

  energy without entropy =      288.09763845  energy(sigma->0) =      288.09763845


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




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


     EDDAV:  cpu time   11.7127: real time   11.7223
 BZINTS: Fermi energy:  1.569880;204.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   11.7247: real time   11.7471

 eigenvalue-minimisations  : 10728
 total energy-change (2. order) :-0.5762569E+03  (-0.5622809E+03)
 number of electron     204.0000000 magnetization 
 augmentation part      204.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3274.33301705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.00350032
  PAW double counting   =      7071.17828647    -6786.06564365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1360.45249651
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -288.15927862 eV

  energy without entropy =     -288.15927862  energy(sigma->0) =     -288.15927862


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




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


     EDDAV:  cpu time   14.1929: real time   14.2010
 BZINTS: Fermi energy: -0.151616;204.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   14.2049: real time   14.2327

 eigenvalue-minimisations  : 13688
 total energy-change (2. order) :-0.5017310E+02  (-0.4985318E+02)
 number of electron     204.0000000 magnetization 
 augmentation part      204.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3274.33301705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.00350032
  PAW double counting   =      7071.17828647    -6786.06564365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1410.62559695
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -338.33237906 eV

  energy without entropy =     -338.33237906  energy(sigma->0) =     -338.33237906


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




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


     EDDAV:  cpu time   14.8769: real time   14.8862
 BZINTS: Fermi energy: -0.212098;204.000000 electrons
         Band energy:***********;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0078
    CHARGE:  cpu time    0.5320: real time    0.5321
    MIXING:  cpu time    0.0040: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   15.4210: real time   15.4417

 eigenvalue-minimisations  : 14528
 total energy-change (2. order) :-0.1786606E+01  (-0.1783576E+01)
 number of electron     203.9999995 magnetization 
 augmentation part       27.7513307 magnetization 

 Broyden mixing:
  rms(total) = 0.36230E+01    rms(broyden)= 0.36226E+01
  rms(prec ) = 0.39868E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3274.33301705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       471.00350032
  PAW double counting   =      7071.17828647    -6786.06564365
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1412.41220322
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -340.11898533 eV

  energy without entropy =     -340.11898533  energy(sigma->0) =     -340.11898533


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




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


    POTLOK:  cpu time    0.0520: real time    0.0542
    SETDIJ:  cpu time    0.0080: real time    0.0085
     EDDAV:  cpu time   13.7169: real time   13.7237
 BZINTS: Fermi energy:  2.530868;204.000000 electrons
         Band energy:-966.391044;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0067
    CHARGE:  cpu time    0.5280: real time    0.5278
    MIXING:  cpu time    0.0000: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   14.3129: real time   14.3365

 eigenvalue-minimisations  : 13160
 total energy-change (2. order) : 0.3797585E+02  (-0.1712893E+02)
 number of electron     203.9999996 magnetization 
 augmentation part       24.4552467 magnetization 

 Broyden mixing:
  rms(total) = 0.10570E+01    rms(broyden)= 0.10563E+01
  rms(prec ) = 0.11129E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9291
  0.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3705.26980550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       500.29797663
  PAW double counting   =      8235.74876438    -7957.03911543
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -966.39104369
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.14313181 eV

  energy without entropy =     -302.14313181  energy(sigma->0) =     -302.14313181


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




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


    POTLOK:  cpu time    0.0560: real time    0.0540
    SETDIJ:  cpu time    0.0080: real time    0.0085
     EDDAV:  cpu time   14.3329: real time   14.3421
 BZINTS: Fermi energy:  2.836121;204.000000 electrons
         Band energy:-935.727005;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0078
    CHARGE:  cpu time    0.5240: real time    0.5243
    MIXING:  cpu time    0.0040: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   14.9329: real time   14.9564

 eigenvalue-minimisations  : 13912
 total energy-change (2. order) :-0.4695130E+00  (-0.8109011E+00)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3020794 magnetization 

 Broyden mixing:
  rms(total) = 0.70554E+00    rms(broyden)= 0.70551E+00
  rms(prec ) = 0.73874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6476
  1.0713  2.2238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3740.40822057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       502.84874727
  PAW double counting   =      8462.33373686    -8182.16999489
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -935.72700531
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.61264484 eV

  energy without entropy =     -302.61264484  energy(sigma->0) =     -302.61264484


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




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


    POTLOK:  cpu time    0.0520: real time    0.0539
    SETDIJ:  cpu time    0.0080: real time    0.0085
     EDDAV:  cpu time   14.2809: real time   14.2850
 BZINTS: Fermi energy:  2.981127;204.000000 electrons
         Band energy:-915.762725;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0040: real time    0.0078
    CHARGE:  cpu time    0.5320: real time    0.5288
    MIXING:  cpu time    0.0000: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   14.8769: real time   14.9035

 eigenvalue-minimisations  : 13776
 total energy-change (2. order) :-0.2163651E-01  (-0.1113930E+00)
 number of electron     203.9999996 magnetization 
 augmentation part       24.4378631 magnetization 

 Broyden mixing:
  rms(total) = 0.13384E+00    rms(broyden)= 0.13381E+00
  rms(prec ) = 0.14919E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4515
  2.5153  0.9372  0.9019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3764.04133850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       504.92121452
  PAW double counting   =      8733.87936363    -8452.14088741
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -915.76272539
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.63428135 eV

  energy without entropy =     -302.63428135  energy(sigma->0) =     -302.63428135


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




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


    POTLOK:  cpu time    0.0560: real time    0.0536
    SETDIJ:  cpu time    0.0080: real time    0.0085
     EDDAV:  cpu time   14.3889: real time   14.3968
 BZINTS: Fermi energy:  3.076552;204.000000 electrons
         Band energy:-902.022678;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0040: real time    0.0066
    CHARGE:  cpu time    0.5240: real time    0.5249
    MIXING:  cpu time    0.0040: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   14.9849: real time   15.0220

 eigenvalue-minimisations  : 13960
 total energy-change (2. order) : 0.1012458E-01  (-0.2466247E-01)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3667907 magnetization 

 Broyden mixing:
  rms(total) = 0.81036E-01    rms(broyden)= 0.81032E-01
  rms(prec ) = 0.87191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2725
  2.5065  1.0086  0.7874  0.7874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3778.85800999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.01921825
  PAW double counting   =      8780.54866871    -8498.82144743
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -902.02267810
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62415678 eV

  energy without entropy =     -302.62415678  energy(sigma->0) =     -302.62415678


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




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


    POTLOK:  cpu time    0.0520: real time    0.0540
    SETDIJ:  cpu time    0.0120: real time    0.0084
     EDDAV:  cpu time   14.5249: real time   14.5330
 BZINTS: Fermi energy:  3.046182;204.000000 electrons
         Band energy:-900.168793;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0040: real time    0.0066
    CHARGE:  cpu time    0.5280: real time    0.5277
    MIXING:  cpu time    0.0040: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   15.1249: real time   15.1484

 eigenvalue-minimisations  : 14088
 total energy-change (2. order) : 0.3229907E-02  (-0.5492492E-02)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3456012 magnetization 

 Broyden mixing:
  rms(total) = 0.35484E-01    rms(broyden)= 0.35476E-01
  rms(prec ) = 0.38718E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3240
  2.5889  1.0967  1.0967  0.9188  0.9188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3780.85507793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.15502283
  PAW double counting   =      8776.34275422    -8494.60492469
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -900.16879309
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62092687 eV

  energy without entropy =     -302.62092687  energy(sigma->0) =     -302.62092687


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




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


    POTLOK:  cpu time    0.0560: real time    0.0545
    SETDIJ:  cpu time    0.0080: real time    0.0086
     EDDAV:  cpu time   13.8489: real time   13.8592
 BZINTS: Fermi energy:  3.112362;204.000000 electrons
         Band energy:-897.985360;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0079
    CHARGE:  cpu time    0.5280: real time    0.5284
    MIXING:  cpu time    0.0040: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   14.4529: real time   14.9303

 eigenvalue-minimisations  : 13256
 total energy-change (2. order) :-0.3335615E-02  (-0.1078975E-02)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3382861 magnetization 

 Broyden mixing:
  rms(total) = 0.15009E-01    rms(broyden)= 0.15007E-01
  rms(prec ) = 0.16839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4447
  2.4736  2.4736  1.0388  1.0388  0.8216  0.8216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3783.22468499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.32154611
  PAW double counting   =      8771.77912730    -8490.02498259
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -897.98536010
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62426248 eV

  energy without entropy =     -302.62426248  energy(sigma->0) =     -302.62426248


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




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


    POTLOK:  cpu time    0.0520: real time    0.0537
    SETDIJ:  cpu time    0.0080: real time    0.0083
     EDDAV:  cpu time   12.9968: real time   13.0030
 BZINTS: Fermi energy:  3.095826;204.000000 electrons
         Band energy:-897.059649;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0079
    CHARGE:  cpu time    0.5320: real time    0.5293
    MIXING:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   13.5968: real time   13.6141

 eigenvalue-minimisations  : 12272
 total energy-change (2. order) :-0.1448549E-02  (-0.5292200E-03)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3326344 magnetization 

 Broyden mixing:
  rms(total) = 0.13303E-01    rms(broyden)= 0.13301E-01
  rms(prec ) = 0.14550E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4694
  2.8264  2.4582  1.0983  1.0983  0.9943  0.9051  0.9051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3784.21738916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.37857981
  PAW double counting   =      8760.87227094    -8479.10961542
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -897.05964900
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62571103 eV

  energy without entropy =     -302.62571103  energy(sigma->0) =     -302.62571103


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




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


    POTLOK:  cpu time    0.0520: real time    0.0536
    SETDIJ:  cpu time    0.0120: real time    0.0082
     EDDAV:  cpu time   14.7409: real time   14.7516
 BZINTS: Fermi energy:  3.105992;204.000000 electrons
         Band energy:-896.899506;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0067
    CHARGE:  cpu time    0.5280: real time    0.5293
    MIXING:  cpu time    0.0040: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   15.3450: real time   15.3724

 eigenvalue-minimisations  : 14320
 total energy-change (2. order) : 0.6517668E-04  (-0.2212939E-03)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3335679 magnetization 

 Broyden mixing:
  rms(total) = 0.11150E-01    rms(broyden)= 0.11149E-01
  rms(prec ) = 0.11985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4312
  2.8713  2.5080  1.1932  1.1932  1.0050  1.0050  0.8370  0.8370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3784.39343113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.38814988
  PAW double counting   =      8759.74160464    -8477.97255552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -896.89950552
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62564586 eV

  energy without entropy =     -302.62564586  energy(sigma->0) =     -302.62564586


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




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


    POTLOK:  cpu time    0.0520: real time    0.0537
    SETDIJ:  cpu time    0.0080: real time    0.0082
     EDDAV:  cpu time   13.5288: real time   13.5355
 BZINTS: Fermi energy:  3.091619;204.000000 electrons
         Band energy:-896.856298;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0066
    CHARGE:  cpu time    0.5280: real time    0.5284
    MIXING:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   14.1249: real time   14.1454

 eigenvalue-minimisations  : 12888
 total energy-change (2. order) : 0.1416383E-03  (-0.1419495E-03)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3335565 magnetization 

 Broyden mixing:
  rms(total) = 0.41481E-02    rms(broyden)= 0.41468E-02
  rms(prec ) = 0.44989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4192
  2.9434  2.5050  1.3617  1.3617  0.8491  0.8491  0.9913  0.9913  0.9200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3784.42855137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.38925041
  PAW double counting   =      8759.61184606    -8477.85184361
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -896.85629751
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62550422 eV

  energy without entropy =     -302.62550422  energy(sigma->0) =     -302.62550422


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




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


    POTLOK:  cpu time    0.0560: real time    0.0539
    SETDIJ:  cpu time    0.0080: real time    0.0083
     EDDAV:  cpu time   13.5968: real time   13.6036
 BZINTS: Fermi energy:  3.078635;204.000000 electrons
         Band energy:-897.082854;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0040: real time    0.0067
    CHARGE:  cpu time    0.5320: real time    0.5294
    MIXING:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   14.1969: real time   14.2190

 eigenvalue-minimisations  : 12952
 total energy-change (2. order) : 0.8506713E-05  (-0.4212997E-04)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3358883 magnetization 

 Broyden mixing:
  rms(total) = 0.15537E-02    rms(broyden)= 0.15528E-02
  rms(prec ) = 0.17337E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4132
  2.9970  2.5413  1.4942  1.4942  1.0122  1.0122  0.9083  0.9083  0.8821  0.8821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3784.18456910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.37143819
  PAW double counting   =      8759.12646364    -8477.36606606
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -897.08285418
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62549571 eV

  energy without entropy =     -302.62549571  energy(sigma->0) =     -302.62549571


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




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


    POTLOK:  cpu time    0.0560: real time    0.0536
    SETDIJ:  cpu time    0.0080: real time    0.0084
     EDDAV:  cpu time   15.1689: real time   15.1782
 BZINTS: Fermi energy:  3.147955;204.000000 electrons
         Band energy:-897.098698;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0080
    CHARGE:  cpu time    0.5320: real time    0.5314
    MIXING:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   15.7730: real time   15.7932

 eigenvalue-minimisations  : 14872
 total energy-change (2. order) : 0.2314568E-05  (-0.1816595E-05)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3362608 magnetization 

 Broyden mixing:
  rms(total) = 0.10481E-02    rms(broyden)= 0.10480E-02
  rms(prec ) = 0.11629E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4346
  3.1359  2.5431  2.0524  1.0684  1.0684  0.8697  0.8697  1.0024  1.0262  1.0723
  1.0723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3784.16210116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.36856044
  PAW double counting   =      8759.31655045    -8477.55989706
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -897.09869786
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62549340 eV

  energy without entropy =     -302.62549340  energy(sigma->0) =     -302.62549340


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




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


    POTLOK:  cpu time    0.0560: real time    0.0541
    SETDIJ:  cpu time    0.0080: real time    0.0084
     EDDAV:  cpu time   13.2528: real time   13.2587
 BZINTS: Fermi energy:  3.138554;204.000000 electrons
         Band energy:-897.091839;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0079
    CHARGE:  cpu time    0.5280: real time    0.5295
    MIXING:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   13.8529: real time   13.8885

 eigenvalue-minimisations  : 12552
 total energy-change (2. order) : 0.1376638E-05  (-0.2539867E-05)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3363351 magnetization 

 Broyden mixing:
  rms(total) = 0.48040E-03    rms(broyden)= 0.48007E-03
  rms(prec ) = 0.52101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4791
  3.2057  2.6342  1.9644  1.9644  1.0627  1.0627  0.8628  0.8628  1.1021  0.9732
  1.0269  1.0269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3784.16761752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.36843897
  PAW double counting   =      8759.49764364    -8477.74220973
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -897.09183918
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62549202 eV

  energy without entropy =     -302.62549202  energy(sigma->0) =     -302.62549202


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




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


    POTLOK:  cpu time    0.0520: real time    0.0537
    SETDIJ:  cpu time    0.0080: real time    0.0084
     EDDAV:  cpu time   11.0967: real time   11.1012
 BZINTS: Fermi energy:  3.129744;204.000000 electrons
         Band energy:-897.081588;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0080: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time   11.1687: real time   11.1986

 eigenvalue-minimisations  :  9976
 total energy-change (2. order) : 0.2372344E-06  (-0.6656220E-06)
 number of electron     203.9999996 magnetization 
 augmentation part       24.3363351 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       356.49354171
  Ewald energy   TEWEN  =     -9258.26265422
  -Hartree energ DENC   =     -3784.17737606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       506.36895812
  PAW double counting   =      8759.57563454    -8477.82121248
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -897.08158769
  atomic energy  EATOM  =     12492.27920431
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -302.62549178 eV

  energy without entropy =     -302.62549178  energy(sigma->0) =     -302.62549178


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




 average (electrostatic) potential at core
  the test charge radii are     1.2658  1.0406  0.9892  0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -45.6612       2 -45.6612       3 -74.7995       4 -74.7995       5 -74.4287
       6 -74.4287       7 -74.4577       8 -74.4577       9 -74.7966      10 -74.7966
      11 -85.0243      12 -85.0243      13 -85.0248      14 -85.0248      15 -34.7456
      16 -34.7456      17 -34.7437      18 -34.7437      19 -70.9191      20 -70.9191
      21 -69.8026      22 -69.8026      23 -70.9138      24 -70.9138      25 -70.4544
      26 -70.4544      27 -70.3357      28 -70.3357      29 -70.8770      30 -70.8770
      31 -70.4539      32 -70.4539      33 -70.8812      34 -70.8812      35 -69.7987
      36 -69.7987      37 -71.0178      38 -71.0178      39 -70.3344      40 -70.3344
      41 -71.0189      42 -71.0189
 
 
 
 E-fermi :   3.1297     XC(G=0): -10.0867     alpha+bet :-12.3125


 k-point     1 :       0.0625    0.0625    0.2500
  band No.  band energies     occupation 
      1     -16.8701      2.00000
      2     -16.8673      2.00000
      3     -16.7723      2.00000
      4     -16.7718      2.00000
      5     -16.7619      2.00000
      6     -16.7619      2.00000
      7     -16.0194      2.00000
      8     -15.9614      2.00000
      9     -15.7607      2.00000
     10     -15.6671      2.00000
     11     -15.1765      2.00000
     12     -15.1302      2.00000
     13     -14.4952      2.00000
     14     -14.4940      2.00000
     15     -14.4449      2.00000
     16     -14.4323      2.00000
     17     -14.4025      2.00000
     18     -14.3787      2.00000
     19     -14.3480      2.00000
     20     -14.3443      2.00000
     21     -14.2724      2.00000
     22     -14.2661      2.00000
     23     -14.2117      2.00000
     24     -14.1873      2.00000
     25     -14.0902      2.00000
     26     -14.0748      2.00000
     27     -13.3543      2.00000
     28     -13.3507      2.00000
     29     -13.2880      2.00000
     30     -13.2874      2.00000
     31      -4.2169      2.00000
     32      -4.1840      2.00000
     33      -4.0791      2.00000
     34      -4.0596      2.00000
     35      -3.4420      2.00000
     36      -3.4420      2.00000
     37      -2.8901      2.00000
     38      -2.8742      2.00000
     39      -2.1823      2.00000
     40      -2.1759      2.00000
     41      -2.0877      2.00000
     42      -2.0600      2.00000
     43      -2.0166      2.00000
     44      -2.0118      2.00000
     45      -1.9747      2.00000
     46      -1.9742      2.00000
     47      -1.8014      2.00000
     48      -1.7629      2.00000
     49      -1.6258      2.00000
     50      -1.6003      2.00000
     51      -1.4051      2.00000
     52      -1.3983      2.00000
     53      -1.1472      2.00000
     54      -0.9658      2.00000
     55      -0.8222      2.00000
     56      -0.8207      2.00000
     57      -0.2908      2.00000
     58      -0.2555      2.00000
     59      -0.1617      2.00000
     60       0.0100      2.00000
     61       0.0240      2.00000
     62       0.1260      2.00000
     63       0.1448      2.00000
     64       0.2664      2.00000
     65       0.4283      2.00000
     66       0.4532      2.00000
     67       0.5176      2.00000
     68       0.5603      2.00000
     69       0.7194      2.00000
     70       0.7221      2.00000
     71       0.7726      2.00000
     72       0.8259      2.00000
     73       0.8911      2.00000
     74       0.9254      2.00000
     75       0.9858      2.00000
     76       1.0040      2.00000
     77       1.1488      2.00000
     78       1.1680      2.00000
     79       1.2446      2.00000
     80       1.2593      2.00000
     81       1.2640      2.00000
     82       1.2947      2.00000
     83       1.3731      2.00000
     84       1.4094      2.00000
     85       1.5489      2.00000
     86       1.5579      2.00000
     87       1.6679      2.00000
     88       1.6691      2.00000
     89       1.7471      2.00000
     90       1.7880      2.00000
     91       1.9775      2.00000
     92       2.0053      2.00000
     93       2.3594      2.00000
     94       2.3638      2.00000
     95       2.4862      2.00000
     96       2.4882      2.00000
     97       2.6311      2.00000
     98       2.6498      2.00000
     99       2.8455      2.00000
    100       2.8467      2.00000
    101       2.9345      2.00000
    102       2.9560      2.00000
    103       7.9070      0.00000
    104       8.2155      0.00000
    105       8.9611      0.00000
    106       9.4182      0.00000
    107       9.5310      0.00000
    108       9.5427      0.00000
    109       9.5739      0.00000
    110       9.5817      0.00000
    111       9.7210      0.00000
    112       9.7243      0.00000
    113      10.6860      0.00000
    114      10.7046      0.00000
    115      10.7232      0.00000
    116      10.7409      0.00000
    117      10.9335      0.00000
    118      11.2083      0.00000
    119      11.5863      0.00000
    120      11.6100      0.00000
    121      11.6582      0.00000
    122      11.7723      0.00000
    123      11.8318      0.00000
    124      11.8986      0.00000
    125      11.9810      0.00000
    126      12.0611      0.00000
    127      12.2375      0.00000
    128      12.3286      0.00000

 k-point     2 :       0.1875    0.0625    0.2500
  band No.  band energies     occupation 
      1     -16.8397      2.00000
      2     -16.8348      2.00000
      3     -16.8138      2.00000
      4     -16.8088      2.00000
      5     -16.7684      2.00000
      6     -16.7681      2.00000
      7     -15.8825      2.00000
      8     -15.8436      2.00000
      9     -15.7047      2.00000
     10     -15.6514      2.00000
     11     -15.1183      2.00000
     12     -15.0989      2.00000
     13     -14.5912      2.00000
     14     -14.5825      2.00000
     15     -14.5087      2.00000
     16     -14.4771      2.00000
     17     -14.4218      2.00000
     18     -14.4124      2.00000
     19     -14.3708      2.00000
     20     -14.3582      2.00000
     21     -14.3233      2.00000
     22     -14.3057      2.00000
     23     -14.2496      2.00000
     24     -14.2091      2.00000
     25     -14.0829      2.00000
     26     -14.0736      2.00000
     27     -13.3911      2.00000
     28     -13.3504      2.00000
     29     -13.2958      2.00000
     30     -13.2800      2.00000
     31      -4.0906      2.00000
     32      -4.0672      2.00000
     33      -3.9767      2.00000
     34      -3.9572      2.00000
     35      -3.5043      2.00000
     36      -3.4183      2.00000
     37      -2.9242      2.00000
     38      -2.8698      2.00000
     39      -2.2208      2.00000
     40      -2.1306      2.00000
     41      -2.0788      2.00000
     42      -2.0536      2.00000
     43      -2.0155      2.00000
     44      -1.9867      2.00000
     45      -1.8666      2.00000
     46      -1.8388      2.00000
     47      -1.6910      2.00000
     48      -1.6664      2.00000
     49      -1.4990      2.00000
     50      -1.4205      2.00000
     51      -1.3947      2.00000
     52      -1.3341      2.00000
     53      -1.0832      2.00000
     54      -0.9693      2.00000
     55      -0.8617      2.00000
     56      -0.6807      2.00000
     57      -0.3513      2.00000
     58      -0.2578      2.00000
     59      -0.1096      2.00000
     60      -0.0809      2.00000
     61      -0.0054      2.00000
     62       0.0525      2.00000
     63       0.0988      2.00000
     64       0.1571      2.00000
     65       0.2640      2.00000
     66       0.3610      2.00000
     67       0.3934      2.00000
     68       0.4534      2.00000
     69       0.6572      2.00000
     70       0.6829      2.00000
     71       0.7371      2.00000
     72       0.7763      2.00000
     73       0.9469      2.00000
     74       1.0018      2.00000
     75       1.0545      2.00000
     76       1.0745      2.00000
     77       1.1595      2.00000
     78       1.1839      2.00000
     79       1.1958      2.00000
     80       1.2414      2.00000
     81       1.2767      2.00000
     82       1.3029      2.00000
     83       1.3603      2.00000
     84       1.3937      2.00000
     85       1.4775      2.00000
     86       1.5879      2.00000
     87       1.6508      2.00000
     88       1.6620      2.00000
     89       1.7417      2.00000
     90       1.7894      2.00000
     91       1.9560      2.00000
     92       2.0400      2.00000
     93       2.1489      2.00000
     94       2.2214      2.00000
     95       2.2803      2.00000
     96       2.3981      2.00000
     97       2.4769      2.00000
     98       2.6265      2.00000
     99       2.7373      2.00000
    100       2.8100      2.00000
    101       3.0116      2.00000
    102       3.0422      2.00000
    103       8.4804      0.00000
    104       8.6692      0.00000
    105       9.2845      0.00000
    106       9.4085      0.00000
    107       9.4913      0.00000
    108       9.5047      0.00000
    109       9.5878      0.00000
    110       9.6783      0.00000
    111       9.6935      0.00000
    112       9.7136      0.00000
    113      10.6122      0.00000
    114      10.6408      0.00000
    115      10.7110      0.00000
    116      10.9071      0.00000
    117      11.1295      0.00000
    118      11.3052      0.00000
    119      11.3612      0.00000
    120      11.4545      0.00000
    121      11.6025      0.00000
    122      11.6842      0.00000
    123      11.8583      0.00000
    124      11.9817      0.00000
    125      12.0458      0.00000
    126      12.1367      0.00000
    127      12.1903      0.00000
    128      12.2322      0.00000

 k-point     3 :       0.3125    0.0625    0.2500
  band No.  band energies     occupation 
      1     -16.8551      2.00000
      2     -16.8530      2.00000
      3     -16.7944      2.00000
      4     -16.7920      2.00000
      5     -16.7758      2.00000
      6     -16.7752      2.00000
      7     -15.7197      2.00000
      8     -15.7064      2.00000
      9     -15.6132      2.00000
     10     -15.5969      2.00000
     11     -15.0780      2.00000
     12     -15.0347      2.00000
     13     -14.7310      2.00000
     14     -14.7092      2.00000
     15     -14.6329      2.00000
     16     -14.5898      2.00000
     17     -14.4423      2.00000
     18     -14.4167      2.00000
     19     -14.4035      2.00000
     20     -14.3852      2.00000
     21     -14.3437      2.00000
     22     -14.3237      2.00000
     23     -14.3022      2.00000
     24     -14.2125      2.00000
     25     -14.0938      2.00000
     26     -14.0724      2.00000
     27     -13.4320      2.00000
     28     -13.3501      2.00000
     29     -13.3046      2.00000
     30     -13.2836      2.00000
     31      -3.9352      2.00000
     32      -3.8923      2.00000
     33      -3.8478      2.00000
     34      -3.7898      2.00000
     35      -3.5826      2.00000
     36      -3.3635      2.00000
     37      -2.9089      2.00000
     38      -2.7771      2.00000
     39      -2.3731      2.00000
     40      -2.2472      2.00000
     41      -2.1207      2.00000
     42      -2.0482      2.00000
     43      -2.0242      2.00000
     44      -1.9404      2.00000
     45      -1.8442      2.00000
     46      -1.7099      2.00000
     47      -1.4684      2.00000
     48      -1.4229      2.00000
     49      -1.3334      2.00000
     50      -1.2691      2.00000
     51      -1.1678      2.00000
     52      -1.1036      2.00000
     53      -1.0601      2.00000
     54      -0.9120      2.00000
     55      -0.8164      2.00000
     56      -0.5724      2.00000
     57      -0.4756      2.00000
     58      -0.3775      2.00000
     59      -0.2916      2.00000
     60      -0.2491      2.00000
     61      -0.1949      2.00000
     62      -0.0748      2.00000
     63      -0.0335      2.00000
     64       0.0358      2.00000
     65       0.1535      2.00000
     66       0.2814      2.00000
     67       0.3579      2.00000
     68       0.4892      2.00000
     69       0.5436      2.00000
     70       0.5816      2.00000
     71       0.6584      2.00000
     72       0.7112      2.00000
     73       0.8694      2.00000
     74       0.9366      2.00000
     75       0.9796      2.00000
     76       1.0312      2.00000
     77       1.1131      2.00000
     78       1.1576      2.00000
     79       1.1864      2.00000
     80       1.2588      2.00000
     81       1.3499      2.00000
     82       1.3984      2.00000
     83       1.4419      2.00000
     84       1.4773      2.00000
     85       1.5180      2.00000
     86       1.5773      2.00000
     87       1.6787      2.00000
     88       1.7148      2.00000
     89       1.7917      2.00000
     90       1.8614      2.00000
     91       1.8898      2.00000
     92       1.9682      2.00000
     93       2.0319      2.00000
     94       2.1271      2.00000
     95       2.1792      2.00000
     96       2.2925      2.00000
     97       2.3407      2.00000
     98       2.6078      2.00000
     99       2.7296      2.00000
    100       2.7664      2.00000
    101       3.0381      2.00000
    102       3.0707      2.00000
    103       9.2189      0.00000
    104       9.2861      0.00000
    105       9.3379      0.00000
    106       9.3666      0.00000
    107       9.4384      0.00000
    108       9.4593      0.00000
    109       9.6571      0.00000
    110       9.6630      0.00000
    111       9.9430      0.00000
    112       9.9882      0.00000
    113      10.4471      0.00000
    114      10.5072      0.00000
    115      10.7585      0.00000
    116      10.9230      0.00000
    117      11.0253      0.00000
    118      11.0778      0.00000
    119      11.3901      0.00000
    120      11.4473      0.00000
    121      11.5050      0.00000
    122      11.6152      0.00000
    123      11.7876      0.00000
    124      11.8415      0.00000
    125      11.9694      0.00000
    126      12.0196      0.00000
    127      12.1880      0.00000
    128      12.3422      0.00000

 k-point     4 :       0.4375    0.0625    0.2500
  band No.  band energies     occupation 
      1     -16.8722      2.00000
      2     -16.8712      2.00000
      3     -16.7826      2.00000
      4     -16.7824      2.00000
      5     -16.7691      2.00000
      6     -16.7673      2.00000
      7     -15.6576      2.00000
      8     -15.6330      2.00000
      9     -15.5247      2.00000
     10     -15.4952      2.00000
     11     -15.0805      2.00000
     12     -15.0168      2.00000
     13     -14.8250      2.00000
     14     -14.7983      2.00000
     15     -14.6859      2.00000
     16     -14.6478      2.00000
     17     -14.4630      2.00000
     18     -14.4474      2.00000
     19     -14.4378      2.00000
     20     -14.3960      2.00000
     21     -14.3800      2.00000
     22     -14.3213      2.00000
     23     -14.2964      2.00000
     24     -14.2067      2.00000
     25     -14.1054      2.00000
     26     -14.0710      2.00000
     27     -13.4566      2.00000
     28     -13.3510      2.00000
     29     -13.3093      2.00000
     30     -13.2900      2.00000
     31      -3.8342      2.00000
     32      -3.8045      2.00000
     33      -3.7433      2.00000
     34      -3.6686      2.00000
     35      -3.6161      2.00000
     36      -3.3178      2.00000
     37      -2.9073      2.00000
     38      -2.6316      2.00000
     39      -2.4704      2.00000
     40      -2.4192      2.00000
     41      -2.1520      2.00000
     42      -2.0564      2.00000
     43      -1.9839      2.00000
     44      -1.8801      2.00000
     45      -1.7880      2.00000
     46      -1.6710      2.00000
     47      -1.3784      2.00000
     48      -1.2881      2.00000
     49      -1.2322      2.00000
     50      -1.1396      2.00000
     51      -1.0924      2.00000
     52      -1.0303      2.00000
     53      -0.9096      2.00000
     54      -0.8572      2.00000
     55      -0.8261      2.00000
     56      -0.6141      2.00000
     57      -0.5532      2.00000
     58      -0.5071      2.00000
     59      -0.4534      2.00000
     60      -0.3174      2.00000
     61      -0.2137      2.00000
     62      -0.1552      2.00000
     63      -0.0854      2.00000
     64       0.0070      2.00000
     65       0.1400      2.00000
     66       0.1960      2.00000
     67       0.3452      2.00000
     68       0.3711      2.00000
     69       0.4321      2.00000
     70       0.4581      2.00000
     71       0.6380      2.00000
     72       0.7284      2.00000
     73       0.7992      2.00000
     74       0.8562      2.00000
     75       0.9313      2.00000
     76       0.9719      2.00000
     77       1.0124      2.00000
     78       1.1664      2.00000
     79       1.1737      2.00000
     80       1.2426      2.00000
     81       1.3674      2.00000
     82       1.4698      2.00000
     83       1.5331      2.00000
     84       1.5738      2.00000
     85       1.5772      2.00000
     86       1.5978      2.00000
     87       1.7089      2.00000
     88       1.7651      2.00000
     89       1.8232      2.00000
     90       1.8530      2.00000
     91       1.8977      2.00000
     92       1.9321      2.00000
     93       2.0285      2.00000
     94       2.0971      2.00000
     95       2.1857      2.00000
     96       2.2446      2.00000
     97       2.2906      2.00000
     98       2.5515      2.00000
     99       2.7448      2.00000
    100       2.7646      2.00000
    101       3.0348      2.00000
    102       3.0707      2.00000
    103       9.2913      0.00000
    104       9.3131      0.00000
    105       9.3663      0.00000
    106       9.3832      0.00000
    107       9.6389      0.00000
    108       9.6434      0.00000
    109       9.9454      0.00000
    110       9.9959      0.00000
    111      10.1449      0.00000
    112      10.1869      0.00000
    113      10.2693      0.00000
    114      10.4175      0.00000
    115      10.6103      0.00000
    116      10.7728      0.00000
    117      10.9103      0.00000
    118      10.9973      0.00000
    119      11.1903      0.00000
    120      11.2818      0.00000
    121      11.4821      0.00000
    122      11.5791      0.00000
    123      11.6987      0.00000
    124      11.7298      0.00000
    125      11.8112      0.00000
    126      11.9785      0.00000
    127      12.2342      0.00000
    128      12.2837      0.00000

 k-point     5 :      -0.4375    0.0625    0.2500
  band No.  band energies     occupation 
      1     -16.8660      2.00000
      2     -16.8642      2.00000
      3     -16.7813      2.00000
      4     -16.7805      2.00000
      5     -16.7769      2.00000
      6     -16.7751      2.00000
      7     -15.6876      2.00000
      8     -15.6292      2.00000
      9     -15.5955      2.00000
     10     -15.5254      2.00000
     11     -15.0789      2.00000
     12     -15.0167      2.00000
     13     -14.7955      2.00000
     14     -14.7621      2.00000
     15     -14.6634      2.00000
     16     -14.6294      2.00000
     17     -14.4556      2.00000
     18     -14.4402      2.00000
     19     -14.4114      2.00000
     20     -14.3936      2.00000
     21     -14.3754      2.00000
     22     -14.3235      2.00000
     23     -14.3001      2.00000
     24     -14.1968      2.00000
     25     -14.1037      2.00000
     26     -14.0718      2.00000
     27     -13.4580      2.00000
     28     -13.3505      2.00000
     29     -13.3076      2.00000
     30     -13.2865      2.00000
     31      -3.8847      2.00000
     32      -3.8434      2.00000
     33      -3.7565      2.00000
     34      -3.7196      2.00000
     35      -3.6085      2.00000
     36      -3.3138      2.00000
     37      -2.9109      2.00000
     38      -2.6753      2.00000
     39      -2.4597      2.00000
     40      -2.3062      2.00000
     41      -2.1380      2.00000
     42      -2.0616      2.00000
     43      -2.0030      2.00000
     44      -1.8823      2.00000
     45      -1.7806      2.00000
     46      -1.6887      2.00000
     47      -1.4274      2.00000
     48      -1.3346      2.00000
     49      -1.2768      2.00000
     50      -1.2365      2.00000
     51      -1.1373      2.00000
     52      -1.0483      2.00000
     53      -0.9557      2.00000
     54      -0.8806      2.00000
     55      -0.8291      2.00000
     56      -0.5935      2.00000
     57      -0.5520      2.00000
     58      -0.4525      2.00000
     59      -0.4209      2.00000
     60      -0.3525      2.00000
     61      -0.2007      2.00000
     62      -0.1177      2.00000
     63      -0.0157      2.00000
     64       0.0692      2.00000
     65       0.1674      2.00000
     66       0.2227      2.00000
     67       0.3407      2.00000
     68       0.3986      2.00000
     69       0.4636      2.00000
     70       0.4947      2.00000
     71       0.6412      2.00000
     72       0.7525      2.00000
     73       0.8191      2.00000
     74       0.8871      2.00000
     75       0.9594      2.00000
     76       0.9962      2.00000
     77       1.0471      2.00000
     78       1.1728      2.00000
     79       1.1862      2.00000
     80       1.2254      2.00000
     81       1.3480      2.00000
     82       1.4665      2.00000
     83       1.4977      2.00000
     84       1.5273      2.00000
     85       1.5488      2.00000
     86       1.5839      2.00000
     87       1.6769      2.00000
     88       1.7274      2.00000
     89       1.8114      2.00000
     90       1.8358      2.00000
     91       1.9107      2.00000
     92       1.9492      2.00000
     93       2.0219      2.00000
     94       2.1121      2.00000
     95       2.2145      2.00000
     96       2.2345      2.00000
     97       2.3244      2.00000
     98       2.5785      2.00000
     99       2.7514      2.00000
    100       2.7848      2.00000
    101       3.0166      2.00000
    102       3.0709      2.00000
    103       9.3069      0.00000
    104       9.3137      0.00000
    105       9.3703      0.00000
    106       9.3874      0.00000
    107       9.6072      0.00000
    108       9.6409      0.00000
    109       9.6778      0.00000
    110       9.8080      0.00000
    111       9.9883      0.00000
    112      10.1634      0.00000
    113      10.3856      0.00000
    114      10.4359      0.00000
    115      10.7189      0.00000
    116      10.8499      0.00000
    117      10.9338      0.00000
    118      11.0689      0.00000
    119      11.1918      0.00000
    120      11.3083      0.00000
    121      11.5516      0.00000
    122      11.6671      0.00000
    123      11.7608      0.00000
    124      11.7726      0.00000
    125      11.8514      0.00000
    126      12.0390      0.00000
    127      12.1276      0.00000
    128      12.3019      0.00000

 k-point     6 :      -0.3125    0.0625    0.2500
  band No.  band energies     occupation 
      1     -16.8413      2.00000
      2     -16.8345      2.00000
      3     -16.8130      2.00000
      4     -16.8059      2.00000
      5     -16.7725      2.00000
      6     -16.7714      2.00000
      7     -15.8090      2.00000
      8     -15.7491      2.00000
      9     -15.6918      2.00000
     10     -15.6166      2.00000
     11     -15.1034      2.00000
     12     -15.0663      2.00000
     13     -14.6586      2.00000
     14     -14.6366      2.00000
     15     -14.5620      2.00000
     16     -14.5305      2.00000
     17     -14.4325      2.00000
     18     -14.4171      2.00000
     19     -14.3951      2.00000
     20     -14.3644      2.00000
     21     -14.3388      2.00000
     22     -14.3120      2.00000
     23     -14.2962      2.00000
     24     -14.1855      2.00000
     25     -14.0900      2.00000
     26     -14.0738      2.00000
     27     -13.4341      2.00000
     28     -13.3499      2.00000
     29     -13.3004      2.00000
     30     -13.2767      2.00000
     31      -4.0372      2.00000
     32      -3.9714      2.00000
     33      -3.9031      2.00000
     34      -3.8809      2.00000
     35      -3.5462      2.00000
     36      -3.3485      2.00000
     37      -2.9205      2.00000
     38      -2.7894      2.00000
     39      -2.3075      2.00000
     40      -2.1643      2.00000
     41      -2.0913      2.00000
     42      -2.0752      2.00000
     43      -2.0085      2.00000
     44      -1.9447      2.00000
     45      -1.7669      2.00000
     46      -1.7306      2.00000
     47      -1.5905      2.00000
     48      -1.5637      2.00000
     49      -1.5122      2.00000
     50      -1.4428      2.00000
     51      -1.2641      2.00000
     52      -1.2374      2.00000
     53      -1.1054      2.00000
     54      -0.9425      2.00000
     55      -0.8533      2.00000
     56      -0.6272      2.00000
     57      -0.4375      2.00000
     58      -0.3288      2.00000
     59      -0.2486      2.00000
     60      -0.1389      2.00000
     61      -0.0715      2.00000
     62       0.0083      2.00000
     63       0.0732      2.00000
     64       0.1757      2.00000
     65       0.2553      2.00000
     66       0.3415      2.00000
     67       0.3939      2.00000
     68       0.5020      2.00000
     69       0.5939      2.00000
     70       0.6310      2.00000
     71       0.6843      2.00000
     72       0.7140      2.00000
     73       0.8787      2.00000
     74       0.9355      2.00000
     75       0.9993      2.00000
     76       1.0565      2.00000
     77       1.0998      2.00000
     78       1.1700      2.00000
     79       1.2016      2.00000
     80       1.2227      2.00000
     81       1.3428      2.00000
     82       1.3604      2.00000
     83       1.3784      2.00000
     84       1.4603      2.00000
     85       1.4960      2.00000
     86       1.5436      2.00000
     87       1.6345      2.00000
     88       1.6719      2.00000
     89       1.7878      2.00000
     90       1.8207      2.00000
     91       1.9668      2.00000
     92       1.9893      2.00000
     93       2.0520      2.00000
     94       2.1764      2.00000
     95       2.1981      2.00000
     96       2.3408      2.00000
     97       2.4413      2.00000
     98       2.6229      2.00000
     99       2.7275      2.00000
    100       2.8507      2.00000
    101       2.9869      2.00000
    102       3.0629      2.00000
    103       8.7982      0.00000
    104       9.0902      0.00000
    105       9.3363      0.00000
    106       9.3723      0.00000
    107       9.4643      0.00000
    108       9.4849      0.00000
    109       9.5598      0.00000
    110       9.6809      0.00000
    111       9.6948      0.00000
    112       9.9651      0.00000
    113      10.5724      0.00000
    114      10.6037      0.00000
    115      10.7505      0.00000
    116      10.9318      0.00000
    117      11.0508      0.00000
    118      11.1980      0.00000
    119      11.2622      0.00000
    120      11.4808      0.00000
    121      11.6484      0.00000
    122      11.7380      0.00000
    123      11.8578      0.00000
    124      11.8968      0.00000
    125      12.0064      0.00000
    126      12.0580      0.00000
    127      12.2226      0.00000
    128      12.3426      0.00000

 k-point     7 :      -0.1875    0.0625    0.2500
  band No.  band energies     occupation 
      1     -16.8564      2.00000
      2     -16.8532      2.00000
      3     -16.7920      2.00000
      4     -16.7907      2.00000
      5     -16.7629      2.00000
      6     -16.7613      2.00000
      7     -15.9698      2.00000
      8     -15.8964      2.00000
      9     -15.7587      2.00000
     10     -15.6474      2.00000
     11     -15.1623      2.00000
     12     -15.1145      2.00000
     13     -14.5278      2.00000
     14     -14.5235      2.00000
     15     -14.4543      2.00000
     16     -14.4376      2.00000
     17     -14.4032      2.00000
     18     -14.3950      2.00000
     19     -14.3754      2.00000
     20     -14.3681      2.00000
     21     -14.3087      2.00000
     22     -14.2883      2.00000
     23     -14.2243      2.00000
     24     -14.1827      2.00000
     25     -14.0803      2.00000
     26     -14.0783      2.00000
     27     -13.3922      2.00000
     28     -13.3514      2.00000
     29     -13.2911      2.00000
     30     -13.2748      2.00000
     31      -4.1833      2.00000
     32      -4.1174      2.00000
     33      -4.0546      2.00000
     34      -4.0077      2.00000
     35      -3.4675      2.00000
     36      -3.3958      2.00000
     37      -2.9159      2.00000
     38      -2.8286      2.00000
     39      -2.2395      2.00000
     40      -2.1526      2.00000
     41      -2.0603      2.00000
     42      -2.0312      2.00000
     43      -2.0121      2.00000
     44      -1.9541      2.00000
     45      -1.9209      2.00000
     46      -1.8359      2.00000
     47      -1.7835      2.00000
     48      -1.7484      2.00000
     49      -1.6470      2.00000
     50      -1.5185      2.00000
     51      -1.4919      2.00000
     52      -1.3846      2.00000
     53      -1.1469      2.00000
     54      -0.9610      2.00000
     55      -0.8930      2.00000
     56      -0.7450      2.00000
     57      -0.3845      2.00000
     58      -0.1987      2.00000
     59      -0.0962      2.00000
     60      -0.0049      2.00000
     61       0.0254      2.00000
     62       0.1101      2.00000
     63       0.1533      2.00000
     64       0.3153      2.00000
     65       0.3352      2.00000
     66       0.4514      2.00000
     67       0.5035      2.00000
     68       0.5369      2.00000
     69       0.6677      2.00000
     70       0.6933      2.00000
     71       0.7438      2.00000
     72       0.7808      2.00000
     73       0.8672      2.00000
     74       0.9595      2.00000
     75       1.0094      2.00000
     76       1.0521      2.00000
     77       1.1110      2.00000
     78       1.1330      2.00000
     79       1.1902      2.00000
     80       1.2338      2.00000
     81       1.2820      2.00000
     82       1.3248      2.00000
     83       1.3631      2.00000
     84       1.3836      2.00000
     85       1.4851      2.00000
     86       1.5772      2.00000
     87       1.6220      2.00000
     88       1.6675      2.00000
     89       1.7664      2.00000
     90       1.7916      2.00000
     91       1.9559      2.00000
     92       2.0479      2.00000
     93       2.2462      2.00000
     94       2.3181      2.00000
     95       2.4071      2.00000
     96       2.4700      2.00000
     97       2.5681      2.00000
     98       2.6229      2.00000
     99       2.7825      2.00000
    100       2.8795      2.00000
    101       2.9463      2.00000
    102       3.0042      2.00000
    103       8.1124      0.00000
    104       8.5023      0.00000
    105       9.0219      0.00000
    106       9.4212      0.00000
    107       9.5051      0.00000
    108       9.5294      0.00000
    109       9.5418      0.00000
    110       9.6892      0.00000
    111       9.7212      0.00000
    112       9.7500      0.00000
    113      10.6687      0.00000
    114      10.7053      0.00000
    115      10.7390      0.00000
    116      10.7648      0.00000
    117      10.9670      0.00000
    118      11.3861      0.00000
    119      11.4656      0.00000
    120      11.5254      0.00000
    121      11.6642      0.00000
    122      11.7273      0.00000
    123      11.8610      0.00000
    124      11.9409      0.00000
    125      11.9991      0.00000
    126      12.1138      0.00000
    127      12.1606      0.00000
    128      12.2469      0.00000

 k-point     8 :      -0.0625    0.0625    0.2500
  band No.  band energies     occupation 
      1     -16.8782      2.00000
      2     -16.8748      2.00000
      3     -16.7658      2.00000
      4     -16.7657      2.00000
      5     -16.7546      2.00000
      6     -16.7546      2.00000
      7     -16.0546      2.00000
      8     -15.9853      2.00000
      9     -15.7796      2.00000
     10     -15.6635      2.00000
     11     -15.1958      2.00000
     12     -15.1337      2.00000
     13     -14.4644      2.00000
     14     -14.4604      2.00000
     15     -14.4483      2.00000
     16     -14.4477      2.00000
     17     -14.4025      2.00000
     18     -14.3876      2.00000
     19     -14.3146      2.00000
     20     -14.3103      2.00000
     21     -14.2680      2.00000
     22     -14.2644      2.00000
     23     -14.2011      2.00000
     24     -14.1812      2.00000
     25     -14.0918      2.00000
     26     -14.0780      2.00000
     27     -13.3547      2.00000
     28     -13.3515      2.00000
     29     -13.2857      2.00000
     30     -13.2856      2.00000
     31      -4.2528      2.00000
     32      -4.1997      2.00000
     33      -4.1136      2.00000
     34      -4.0734      2.00000
     35      -3.4320      2.00000
     36      -3.4290      2.00000
     37      -2.8626      2.00000
     38      -2.8330      2.00000
     39      -2.2748      2.00000
     40      -2.2687      2.00000
     41      -2.0624      2.00000
     42      -2.0547      2.00000
     43      -2.0115      2.00000
     44      -2.0050      2.00000
     45      -1.9728      2.00000
     46      -1.9636      2.00000
     47      -1.8191      2.00000
     48      -1.7765      2.00000
     49      -1.6616      2.00000
     50      -1.6502      2.00000
     51      -1.4050      2.00000
     52      -1.3945      2.00000
     53      -1.1782      2.00000
     54      -0.9329      2.00000
     55      -0.8798      2.00000
     56      -0.8456      2.00000
     57      -0.2924      2.00000
     58      -0.1986      2.00000
     59      -0.1669      2.00000
     60      -0.0459      2.00000
     61       0.0217      2.00000
     62       0.1194      2.00000
     63       0.1632      2.00000
     64       0.3608      2.00000
     65       0.4438      2.00000
     66       0.5193      2.00000
     67       0.5720      2.00000
     68       0.6148      2.00000
     69       0.7058      2.00000
     70       0.7413      2.00000
     71       0.7744      2.00000
     72       0.7965      2.00000
     73       0.8651      2.00000
     74       0.8850      2.00000
     75       0.9399      2.00000
     76       0.9913      2.00000
     77       1.1010      2.00000
     78       1.1560      2.00000
     79       1.2221      2.00000
     80       1.2664      2.00000
     81       1.2810      2.00000
     82       1.3104      2.00000
     83       1.3792      2.00000
     84       1.4299      2.00000
     85       1.5335      2.00000
     86       1.6053      2.00000
     87       1.6378      2.00000
     88       1.6893      2.00000
     89       1.7699      2.00000
     90       1.7934      2.00000
     91       1.9653      2.00000
     92       2.0160      2.00000
     93       2.4114      2.00000
     94       2.4404      2.00000
     95       2.5109      2.00000
     96       2.5305      2.00000
     97       2.6644      2.00000
     98       2.6794      2.00000
     99       2.8502      2.00000
    100       2.8791      2.00000
    101       2.9121      2.00000
    102       2.9265      2.00000
    103       7.7580      0.00000
    104       8.1491      0.00000
    105       8.8274      0.00000
    106       9.4121      0.00000
    107       9.5498      0.00000
    108       9.5559      0.00000
    109       9.5641      0.00000
    110       9.5873      0.00000
    111       9.7441      0.00000
    112       9.7466      0.00000
    113      10.6042      0.00000
    114      10.7169      0.00000
    115      10.7723      0.00000
    116      10.8042      0.00000
    117      10.8411      0.00000
    118      11.1286      0.00000
    119      11.5467      0.00000
    120      11.6191      0.00000
    121      11.7027      0.00000
    122      11.8020      0.00000
    123      11.8828      0.00000
    124      11.9240      0.00000
    125      12.0138      0.00000
    126      12.0637      0.00000
    127      12.2633      0.00000
    128      12.3544      0.00000

 k-point     9 :       0.1875    0.1875    0.2500
  band No.  band energies     occupation 
      1     -16.8416      2.00000
      2     -16.8413      2.00000
      3     -16.8052      2.00000
      4     -16.8049      2.00000
      5     -16.7772      2.00000
      6     -16.7771      2.00000
      7     -15.7336      2.00000
      8     -15.7288      2.00000
      9     -15.6274      2.00000
     10     -15.6224      2.00000
     11     -15.0628      2.00000
     12     -15.0588      2.00000
     13     -14.6875      2.00000
     14     -14.6845      2.00000
     15     -14.6024      2.00000
     16     -14.5990      2.00000
     17     -14.4446      2.00000
     18     -14.4305      2.00000
     19     -14.3931      2.00000
     20     -14.3795      2.00000
     21     -14.3353      2.00000
     22     -14.3088      2.00000
     23     -14.2716      2.00000
     24     -14.2611      2.00000
     25     -14.0819      2.00000
     26     -14.0739      2.00000
     27     -13.3922      2.00000
     28     -13.3899      2.00000
     29     -13.2885      2.00000
     30     -13.2860      2.00000
     31      -3.9385      2.00000
     32      -3.9130      2.00000
     33      -3.8636      2.00000
     34      -3.8254      2.00000
     35      -3.4719      2.00000
     36      -3.4707      2.00000
     37      -2.8680      2.00000
     38      -2.8473      2.00000
     39      -2.2940      2.00000
     40      -2.2601      2.00000
     41      -2.1414      2.00000
     42      -2.0680      2.00000
     43      -1.9827      2.00000
     44      -1.9756      2.00000
     45      -1.8730      2.00000
     46      -1.8563      2.00000
     47      -1.4696      2.00000
     48      -1.4563      2.00000
     49      -1.2981      2.00000
     50      -1.2690      2.00000
     51      -1.2173      2.00000
     52      -1.1861      2.00000
     53      -1.0034      2.00000
     54      -0.9371      2.00000
     55      -0.7650      2.00000
     56      -0.7116      2.00000
     57      -0.4246      2.00000
     58      -0.3048      2.00000
     59      -0.2651      2.00000
     60      -0.2022      2.00000
     61      -0.1356      2.00000
     62      -0.1011      2.00000
     63      -0.0350      2.00000
     64      -0.0088      2.00000
     65       0.1163      2.00000
     66       0.3110      2.00000
     67       0.4329      2.00000
     68       0.4853      2.00000
     69       0.5680      2.00000
     70       0.5701      2.00000
     71       0.6831      2.00000
     72       0.7246      2.00000
     73       0.9450      2.00000
     74       0.9454      2.00000
     75       1.0610      2.00000
     76       1.0889      2.00000
     77       1.1346      2.00000
     78       1.1659      2.00000
     79       1.2129      2.00000
     80       1.3050      2.00000
     81       1.3150      2.00000
     82       1.3507      2.00000
     83       1.3543      2.00000
     84       1.4392      2.00000
     85       1.5171      2.00000
     86       1.5341      2.00000
     87       1.6753      2.00000
     88       1.7327      2.00000
     89       1.7686      2.00000
     90       1.8387      2.00000
     91       1.9560      2.00000
     92       2.0103      2.00000
     93       2.0859      2.00000
     94       2.0874      2.00000
     95       2.2031      2.00000
     96       2.2429      2.00000
     97       2.4787      2.00000
     98       2.4811      2.00000
     99       2.7309      2.00000
    100       2.7795      2.00000
    101       3.0530      2.00000
    102       3.0587      2.00000
    103       9.0874      0.00000
    104       9.1566      0.00000
    105       9.3383      0.00000
    106       9.3427      0.00000
    107       9.4696      0.00000
    108       9.4768      0.00000
    109       9.6285      0.00000
    110       9.6353      0.00000
    111       9.8861      0.00000
    112       9.9401      0.00000
    113      10.4191      0.00000
    114      10.4539      0.00000
    115      10.7889      0.00000
    116      11.0462      0.00000
    117      11.1499      0.00000
    118      11.2229      0.00000
    119      11.2552      0.00000
    120      11.4108      0.00000
    121      11.5259      0.00000
    122      11.6337      0.00000
    123      11.7422      0.00000
    124      11.7953      0.00000
    125      12.0308      0.00000
    126      12.1256      0.00000
    127      12.1892      0.00000
    128      12.2537      0.00000

 k-point    10 :       0.3125    0.1875    0.2500
  band No.  band energies     occupation 
      1     -16.8570      2.00000
      2     -16.8566      2.00000
      3     -16.7992      2.00000
      4     -16.7988      2.00000
      5     -16.7693      2.00000
      6     -16.7685      2.00000
      7     -15.6328      2.00000
      8     -15.6130      2.00000
      9     -15.5534      2.00000
     10     -15.5300      2.00000
     11     -15.0480      2.00000
     12     -15.0179      2.00000
     13     -14.7859      2.00000
     14     -14.7649      2.00000
     15     -14.7153      2.00000
     16     -14.6788      2.00000
     17     -14.4781      2.00000
     18     -14.4663      2.00000
     19     -14.4222      2.00000
     20     -14.4018      2.00000
     21     -14.3572      2.00000
     22     -14.3157      2.00000
     23     -14.2924      2.00000
     24     -14.2599      2.00000
     25     -14.0837      2.00000
     26     -14.0715      2.00000
     27     -13.4329      2.00000
     28     -13.3932      2.00000
     29     -13.2921      2.00000
     30     -13.2875      2.00000
     31      -3.8010      2.00000
     32      -3.7625      2.00000
     33      -3.7269      2.00000
     34      -3.6754      2.00000
     35      -3.5074      2.00000
     36      -3.3855      2.00000
     37      -2.8319      2.00000
     38      -2.7126      2.00000
     39      -2.4557      2.00000
     40      -2.4081      2.00000
     41      -2.1505      2.00000
     42      -2.0716      2.00000
     43      -2.0327      2.00000
     44      -1.9418      2.00000
     45      -1.8789      2.00000
     46      -1.7957      2.00000
     47      -1.3505      2.00000
     48      -1.3047      2.00000
     49      -1.2575      2.00000
     50      -1.1474      2.00000
     51      -1.0876      2.00000
     52      -1.0073      2.00000
     53      -0.9386      2.00000
     54      -0.8625      2.00000
     55      -0.7400      2.00000
     56      -0.5967      2.00000
     57      -0.5392      2.00000
     58      -0.4865      2.00000
     59      -0.4501      2.00000
     60      -0.3455      2.00000
     61      -0.2683      2.00000
     62      -0.2330      2.00000
     63      -0.1361      2.00000
     64      -0.0897      2.00000
     65       0.1302      2.00000
     66       0.2300      2.00000
     67       0.3646      2.00000
     68       0.4102      2.00000
     69       0.4890      2.00000
     70       0.5621      2.00000
     71       0.6810      2.00000
     72       0.7118      2.00000
     73       0.8477      2.00000
     74       0.9162      2.00000
     75       0.9887      2.00000
     76       1.0147      2.00000
     77       1.0834      2.00000
     78       1.1565      2.00000
     79       1.2332      2.00000
     80       1.2801      2.00000
     81       1.3807      2.00000
     82       1.3986      2.00000
     83       1.4536      2.00000
     84       1.4843      2.00000
     85       1.5104      2.00000
     86       1.5535      2.00000
     87       1.6844      2.00000
     88       1.7929      2.00000
     89       1.8710      2.00000
     90       1.9280      2.00000
     91       1.9501      2.00000
     92       1.9792      2.00000
     93       2.0147      2.00000
     94       2.0858      2.00000
     95       2.1890      2.00000
     96       2.2237      2.00000
     97       2.3540      2.00000
     98       2.4951      2.00000
     99       2.7409      2.00000
    100       2.7763      2.00000
    101       3.0310      2.00000
    102       3.0478      2.00000
    103       9.3024      0.00000
    104       9.3197      0.00000
    105       9.4076      0.00000
    106       9.4270      0.00000
    107       9.6063      0.00000
    108       9.6145      0.00000
    109       9.6982      0.00000
    110       9.7151      0.00000
    111      10.0909      0.00000
    112      10.1191      0.00000
    113      10.2711      0.00000
    114      10.4693      0.00000
    115      10.8316      0.00000
    116      10.9343      0.00000
    117      10.9972      0.00000
    118      11.1244      0.00000
    119      11.2146      0.00000
    120      11.2912      0.00000
    121      11.4839      0.00000
    122      11.5987      0.00000
    123      11.6465      0.00000
    124      11.6714      0.00000
    125      11.8114      0.00000
    126      11.9638      0.00000
    127      12.0777      0.00000
    128      12.2138      0.00000

 k-point    11 :       0.4375    0.1875    0.2500
  band No.  band energies     occupation 
      1     -16.8585      2.00000
      2     -16.8579      2.00000
      3     -16.8012      2.00000
      4     -16.8004      2.00000
      5     -16.7649      2.00000
      6     -16.7635      2.00000
      7     -15.6161      2.00000
      8     -15.5830      2.00000
      9     -15.5318      2.00000
     10     -15.4949      2.00000
     11     -15.0579      2.00000
     12     -15.0135      2.00000
     13     -14.8162      2.00000
     14     -14.7825      2.00000
     15     -14.7206      2.00000
     16     -14.7082      2.00000
     17     -14.4945      2.00000
     18     -14.4680      2.00000
     19     -14.4230      2.00000
     20     -14.4118      2.00000
     21     -14.3740      2.00000
     22     -14.3112      2.00000
     23     -14.2913      2.00000
     24     -14.2478      2.00000
     25     -14.0866      2.00000
     26     -14.0707      2.00000
     27     -13.4590      2.00000
     28     -13.3939      2.00000
     29     -13.2928      2.00000
     30     -13.2883      2.00000
     31      -3.7909      2.00000
     32      -3.7356      2.00000
     33      -3.6626      2.00000
     34      -3.6368      2.00000
     35      -3.5034      2.00000
     36      -3.3221      2.00000
     37      -2.8372      2.00000
     38      -2.5992      2.00000
     39      -2.5217      2.00000
     40      -2.4379      2.00000
     41      -2.1393      2.00000
     42      -2.0859      2.00000
     43      -2.0590      2.00000
     44      -1.9086      2.00000
     45      -1.8267      2.00000
     46      -1.7808      2.00000
     47      -1.3583      2.00000
     48      -1.3038      2.00000
     49      -1.2561      2.00000
     50      -1.1928      2.00000
     51      -1.0943      2.00000
     52      -1.0181      2.00000
     53      -0.9013      2.00000
     54      -0.8123      2.00000
     55      -0.7769      2.00000
     56      -0.6167      2.00000
     57      -0.5920      2.00000
     58      -0.5054      2.00000
     59      -0.4807      2.00000
     60      -0.4189      2.00000
     61      -0.3032      2.00000
     62      -0.2136      2.00000
     63      -0.1509      2.00000
     64      -0.0050      2.00000
     65       0.1232      2.00000
     66       0.1826      2.00000
     67       0.3341      2.00000
     68       0.3891      2.00000
     69       0.4778      2.00000
     70       0.5020      2.00000
     71       0.7180      2.00000
     72       0.7648      2.00000
     73       0.8270      2.00000
     74       0.8976      2.00000
     75       0.9625      2.00000
     76       0.9922      2.00000
     77       1.0275      2.00000
     78       1.1693      2.00000
     79       1.2318      2.00000
     80       1.2914      2.00000
     81       1.3768      2.00000
     82       1.4074      2.00000
     83       1.4637      2.00000
     84       1.4791      2.00000
     85       1.5467      2.00000
     86       1.5867      2.00000
     87       1.7145      2.00000
     88       1.7789      2.00000
     89       1.8638      2.00000
     90       1.9155      2.00000
     91       1.9595      2.00000
     92       1.9728      2.00000
     93       2.0459      2.00000
     94       2.0830      2.00000
     95       2.2153      2.00000
     96       2.2469      2.00000
     97       2.3086      2.00000
     98       2.4921      2.00000
     99       2.7752      2.00000
    100       2.7900      2.00000
    101       2.9920      2.00000
    102       3.0378      2.00000
    103       9.3158      0.00000
    104       9.3242      0.00000
    105       9.3793      0.00000
    106       9.4023      0.00000
    107       9.6131      0.00000
    108       9.6228      0.00000
    109       9.8570      0.00000
    110       9.9246      0.00000
    111      10.0384      0.00000
    112      10.0911      0.00000
    113      10.4527      0.00000
    114      10.5222      0.00000
    115      10.7678      0.00000
    116      10.8605      0.00000
    117      10.9360      0.00000
    118      10.9917      0.00000
    119      11.1726      0.00000
    120      11.2329      0.00000
    121      11.5698      0.00000
    122      11.5985      0.00000
    123      11.6291      0.00000
    124      11.6858      0.00000
    125      11.7975      0.00000
    126      11.8790      0.00000
    127      12.0683      0.00000
    128      12.1463      0.00000

 k-point    12 :      -0.4375    0.1875    0.2500
  band No.  band energies     occupation 
      1     -16.8484      2.00000
      2     -16.8472      2.00000
      3     -16.7983      2.00000
      4     -16.7922      2.00000
      5     -16.7811      2.00000
      6     -16.7747      2.00000
      7     -15.6784      2.00000
      8     -15.6574      2.00000
      9     -15.6016      2.00000
     10     -15.5783      2.00000
     11     -15.0726      2.00000
     12     -15.0349      2.00000
     13     -14.7449      2.00000
     14     -14.7151      2.00000
     15     -14.6555      2.00000
     16     -14.6221      2.00000
     17     -14.4742      2.00000
     18     -14.4576      2.00000
     19     -14.4247      2.00000
     20     -14.3760      2.00000
     21     -14.3343      2.00000
     22     -14.3252      2.00000
     23     -14.2936      2.00000
     24     -14.2105      2.00000
     25     -14.0891      2.00000
     26     -14.0762      2.00000
     27     -13.4607      2.00000
     28     -13.3917      2.00000
     29     -13.2897      2.00000
     30     -13.2819      2.00000
     31      -3.9114      2.00000
     32      -3.8358      2.00000
     33      -3.7685      2.00000
     34      -3.7400      2.00000
     35      -3.4974      2.00000
     36      -3.3144      2.00000
     37      -2.8538      2.00000
     38      -2.7052      2.00000
     39      -2.3868      2.00000
     40      -2.2302      2.00000
     41      -2.1267      2.00000
     42      -2.1008      2.00000
     43      -2.0479      2.00000
     44      -1.9041      2.00000
     45      -1.8283      2.00000
     46      -1.7954      2.00000
     47      -1.4725      2.00000
     48      -1.3821      2.00000
     49      -1.3357      2.00000
     50      -1.2907      2.00000
     51      -1.1800      2.00000
     52      -1.1052      2.00000
     53      -1.0319      2.00000
     54      -0.9028      2.00000
     55      -0.8156      2.00000
     56      -0.6795      2.00000
     57      -0.5785      2.00000
     58      -0.4529      2.00000
     59      -0.3875      2.00000
     60      -0.3327      2.00000
     61      -0.1981      2.00000
     62      -0.1239      2.00000
     63       0.0085      2.00000
     64       0.1242      2.00000
     65       0.1617      2.00000
     66       0.2914      2.00000
     67       0.4127      2.00000
     68       0.4390      2.00000
     69       0.5052      2.00000
     70       0.5302      2.00000
     71       0.6674      2.00000
     72       0.7377      2.00000
     73       0.8803      2.00000
     74       0.8938      2.00000
     75       1.0342      2.00000
     76       1.0571      2.00000
     77       1.1175      2.00000
     78       1.1745      2.00000
     79       1.2066      2.00000
     80       1.2262      2.00000
     81       1.3391      2.00000
     82       1.3834      2.00000
     83       1.4269      2.00000
     84       1.4641      2.00000
     85       1.5250      2.00000
     86       1.5738      2.00000
     87       1.6543      2.00000
     88       1.7099      2.00000
     89       1.7972      2.00000
     90       1.8885      2.00000
     91       1.9743      2.00000
     92       1.9904      2.00000
     93       2.0104      2.00000
     94       2.1303      2.00000
     95       2.2093      2.00000
     96       2.2902      2.00000
     97       2.3843      2.00000
     98       2.4909      2.00000
     99       2.7563      2.00000
    100       2.8589      2.00000
    101       2.9631      2.00000
    102       3.0527      2.00000
    103       9.2830      0.00000
    104       9.2999      0.00000
    105       9.3803      0.00000
    106       9.4304      0.00000
    107       9.4697      0.00000
    108       9.5795      0.00000
    109       9.6519      0.00000
    110       9.6577      0.00000
    111       9.9639      0.00000
    112      10.0949      0.00000
    113      10.3411      0.00000
    114      10.4091      0.00000
    115      10.7902      0.00000
    116      11.0175      0.00000
    117      11.0583      0.00000
    118      11.1317      0.00000
    119      11.2154      0.00000
    120      11.3664      0.00000
    121      11.5677      0.00000
    122      11.6431      0.00000
    123      11.7477      0.00000
    124      11.8232      0.00000
    125      12.0018      0.00000
    126      12.0678      0.00000
    127      12.1045      0.00000
    128      12.1884      0.00000

 k-point    13 :      -0.3125    0.1875    0.2500
  band No.  band energies     occupation 
      1     -16.8305      2.00000
      2     -16.8266      2.00000
      3     -16.8210      2.00000
      4     -16.8144      2.00000
      5     -16.7712      2.00000
      6     -16.7680      2.00000
      7     -15.8268      2.00000
      8     -15.7746      2.00000
      9     -15.6936      2.00000
     10     -15.6264      2.00000
     11     -15.1103      2.00000
     12     -15.0888      2.00000
     13     -14.6260      2.00000
     14     -14.6197      2.00000
     15     -14.5218      2.00000
     16     -14.5002      2.00000
     17     -14.4518      2.00000
     18     -14.4295      2.00000
     19     -14.4004      2.00000
     20     -14.3648      2.00000
     21     -14.3537      2.00000
     22     -14.3162      2.00000
     23     -14.2438      2.00000
     24     -14.1836      2.00000
     25     -14.0860      2.00000
     26     -14.0810      2.00000
     27     -13.4347      2.00000
     28     -13.3903      2.00000
     29     -13.2834      2.00000
     30     -13.2745      2.00000
     31      -4.0621      2.00000
     32      -3.9912      2.00000
     33      -3.9366      2.00000
     34      -3.8876      2.00000
     35      -3.4438      2.00000
     36      -3.3468      2.00000
     37      -2.8788      2.00000
     38      -2.7877      2.00000
     39      -2.2020      2.00000
     40      -2.1708      2.00000
     41      -2.1049      2.00000
     42      -2.0705      2.00000
     43      -1.9918      2.00000
     44      -1.9564      2.00000
     45      -1.8801      2.00000
     46      -1.7040      2.00000
     47      -1.6202      2.00000
     48      -1.5584      2.00000
     49      -1.5529      2.00000
     50      -1.4881      2.00000
     51      -1.3570      2.00000
     52      -1.3225      2.00000
     53      -1.1160      2.00000
     54      -0.9728      2.00000
     55      -0.8881      2.00000
     56      -0.7963      2.00000
     57      -0.3825      2.00000
     58      -0.3046      2.00000
     59      -0.1558      2.00000
     60      -0.1181      2.00000
     61      -0.0526      2.00000
     62       0.0359      2.00000
     63       0.1194      2.00000
     64       0.1832      2.00000
     65       0.3309      2.00000
     66       0.3897      2.00000
     67       0.4694      2.00000
     68       0.5054      2.00000
     69       0.5932      2.00000
     70       0.6312      2.00000
     71       0.6708      2.00000
     72       0.7258      2.00000
     73       0.8541      2.00000
     74       0.9607      2.00000
     75       0.9790      2.00000
     76       1.0527      2.00000
     77       1.1116      2.00000
     78       1.1676      2.00000
     79       1.2026      2.00000
     80       1.2156      2.00000
     81       1.2660      2.00000
     82       1.3074      2.00000
     83       1.3258      2.00000
     84       1.4129      2.00000
     85       1.5233      2.00000
     86       1.5561      2.00000
     87       1.6396      2.00000
     88       1.6947      2.00000
     89       1.7580      2.00000
     90       1.8277      2.00000
     91       1.9500      2.00000
     92       2.0650      2.00000
     93       2.1358      2.00000
     94       2.1806      2.00000
     95       2.3125      2.00000
     96       2.3829      2.00000
     97       2.4559      2.00000
     98       2.4748      2.00000
     99       2.7714      2.00000
    100       2.8796      2.00000
    101       2.9651      2.00000
    102       3.0401      2.00000
    103       8.7228      0.00000
    104       8.9956      0.00000
    105       9.3337      0.00000
    106       9.3686      0.00000
    107       9.4563      0.00000
    108       9.4805      0.00000
    109       9.5731      0.00000
    110       9.7044      0.00000
    111       9.7300      0.00000
    112       9.8999      0.00000
    113      10.5896      0.00000
    114      10.6216      0.00000
    115      10.7542      0.00000
    116      10.9373      0.00000
    117      11.1517      0.00000
    118      11.1835      0.00000
    119      11.3258      0.00000
    120      11.4728      0.00000
    121      11.5500      0.00000
    122      11.6878      0.00000
    123      11.8441      0.00000
    124      11.9605      0.00000
    125      12.0850      0.00000
    126      12.1286      0.00000
    127      12.1977      0.00000
    128      12.3625      0.00000

 k-point    14 :      -0.1875    0.1875    0.2500
  band No.  band energies     occupation 
      1     -16.8497      2.00000
      2     -16.8473      2.00000
      3     -16.8005      2.00000
      4     -16.7998      2.00000
      5     -16.7600      2.00000
      6     -16.7600      2.00000
      7     -15.9430      2.00000
      8     -15.8793      2.00000
      9     -15.7417      2.00000
     10     -15.6480      2.00000
     11     -15.1522      2.00000
     12     -15.1169      2.00000
     13     -14.5348      2.00000
     14     -14.5296      2.00000
     15     -14.4735      2.00000
     16     -14.4497      2.00000
     17     -14.4036      2.00000
     18     -14.3956      2.00000
     19     -14.3842      2.00000
     20     -14.3604      2.00000
     21     -14.3254      2.00000
     22     -14.3197      2.00000
     23     -14.2020      2.00000
     24     -14.1878      2.00000
     25     -14.0844      2.00000
     26     -14.0771      2.00000
     27     -13.3928      2.00000
     28     -13.3901      2.00000
     29     -13.2770      2.00000
     30     -13.2762      2.00000
     31      -4.1628      2.00000
     32      -4.1091      2.00000
     33      -4.0307      2.00000
     34      -3.9863      2.00000
     35      -3.4054      2.00000
     36      -3.4011      2.00000
     37      -2.8627      2.00000
     38      -2.8453      2.00000
     39      -2.1860      2.00000
     40      -2.1820      2.00000
     41      -2.0595      2.00000
     42      -2.0311      2.00000
     43      -2.0099      2.00000
     44      -1.9908      2.00000
     45      -1.8445      2.00000
     46      -1.8312      2.00000
     47      -1.7432      2.00000
     48      -1.7174      2.00000
     49      -1.6086      2.00000
     50      -1.5551      2.00000
     51      -1.4747      2.00000
     52      -1.4519      2.00000
     53      -1.1397      2.00000
     54      -0.9654      2.00000
     55      -0.9248      2.00000
     56      -0.8645      2.00000
     57      -0.3420      2.00000
     58      -0.1171      2.00000
     59      -0.0542      2.00000
     60       0.0049      2.00000
     61       0.0353      2.00000
     62       0.0737      2.00000
     63       0.1882      2.00000
     64       0.2817      2.00000
     65       0.3528      2.00000
     66       0.4015      2.00000
     67       0.4668      2.00000
     68       0.5509      2.00000
     69       0.6522      2.00000
     70       0.6852      2.00000
     71       0.7580      2.00000
     72       0.7723      2.00000
     73       0.8806      2.00000
     74       0.9164      2.00000
     75       1.0278      2.00000
     76       1.0377      2.00000
     77       1.1137      2.00000
     78       1.1255      2.00000
     79       1.1711      2.00000
     80       1.1910      2.00000
     81       1.2325      2.00000
     82       1.2742      2.00000
     83       1.3673      2.00000
     84       1.3838      2.00000
     85       1.4953      2.00000
     86       1.5693      2.00000
     87       1.6038      2.00000
     88       1.6838      2.00000
     89       1.7540      2.00000
     90       1.8045      2.00000
     91       1.9778      2.00000
     92       2.0490      2.00000
     93       2.2761      2.00000
     94       2.3053      2.00000
     95       2.4194      2.00000
     96       2.4521      2.00000
     97       2.5323      2.00000
     98       2.5365      2.00000
     99       2.8513      2.00000
    100       2.8533      2.00000
    101       2.9627      2.00000
    102       2.9784      2.00000
    103       8.2433      0.00000
    104       8.5628      0.00000
    105       9.1269      0.00000
    106       9.4238      0.00000
    107       9.4896      0.00000
    108       9.4952      0.00000
    109       9.5325      0.00000
    110       9.7255      0.00000
    111       9.7419      0.00000
    112       9.7511      0.00000
    113      10.6917      0.00000
    114      10.7127      0.00000
    115      10.7606      0.00000
    116      10.7837      0.00000
    117      10.9993      0.00000
    118      11.3115      0.00000
    119      11.4377      0.00000
    120      11.4964      0.00000
    121      11.6633      0.00000
    122      11.7740      0.00000
    123      11.9147      0.00000
    124      11.9830      0.00000
    125      12.0280      0.00000
    126      12.0917      0.00000
    127      12.1482      0.00000
    128      12.2084      0.00000

 k-point    15 :      -0.0625    0.1875    0.2500
  band No.  band energies     occupation 
      1     -16.8563      2.00000
      2     -16.8533      2.00000
      3     -16.7920      2.00000
      4     -16.7907      2.00000
      5     -16.7629      2.00000
      6     -16.7613      2.00000
      7     -15.9647      2.00000
      8     -15.9076      2.00000
      9     -15.7436      2.00000
     10     -15.6573      2.00000
     11     -15.1566      2.00000
     12     -15.1192      2.00000
     13     -14.5278      2.00000
     14     -14.5234      2.00000
     15     -14.4548      2.00000
     16     -14.4368      2.00000
     17     -14.4060      2.00000
     18     -14.3903      2.00000
     19     -14.3823      2.00000
     20     -14.3629      2.00000
     21     -14.3080      2.00000
     22     -14.2898      2.00000
     23     -14.2254      2.00000
     24     -14.1811      2.00000
     25     -14.0824      2.00000
     26     -14.0766      2.00000
     27     -13.3922      2.00000
     28     -13.3514      2.00000
     29     -13.2911      2.00000
     30     -13.2748      2.00000
     31      -4.1763      2.00000
     32      -4.1328      2.00000
     33      -4.0425      2.00000
     34      -4.0111      2.00000
     35      -3.4676      2.00000
     36      -3.3958      2.00000
     37      -2.9157      2.00000
     38      -2.8304      2.00000
     39      -2.2392      2.00000
     40      -2.1533      2.00000
     41      -2.0546      2.00000
     42      -2.0346      2.00000
     43      -2.0117      2.00000
     44      -1.9586      2.00000
     45      -1.9165      2.00000
     46      -1.8360      2.00000
     47      -1.7798      2.00000
     48      -1.7524      2.00000
     49      -1.6438      2.00000
     50      -1.5169      2.00000
     51      -1.4921      2.00000
     52      -1.3828      2.00000
     53      -1.1358      2.00000
     54      -0.9622      2.00000
     55      -0.9332      2.00000
     56      -0.7436      2.00000
     57      -0.3689      2.00000
     58      -0.2059      2.00000
     59      -0.0783      2.00000
     60      -0.0033      2.00000
     61       0.0687      2.00000
     62       0.1343      2.00000
     63       0.1672      2.00000
     64       0.2451      2.00000
     65       0.3524      2.00000
     66       0.4031      2.00000
     67       0.4510      2.00000
     68       0.5622      2.00000
     69       0.6697      2.00000
     70       0.7118      2.00000
     71       0.7439      2.00000
     72       0.7996      2.00000
     73       0.8644      2.00000
     74       0.9632      2.00000
     75       1.0168      2.00000
     76       1.0533      2.00000
     77       1.0933      2.00000
     78       1.1563      2.00000
     79       1.2073      2.00000
     80       1.2265      2.00000
     81       1.2707      2.00000
     82       1.2926      2.00000
     83       1.3349      2.00000
     84       1.4291      2.00000
     85       1.4972      2.00000
     86       1.5915      2.00000
     87       1.6110      2.00000
     88       1.6498      2.00000
     89       1.7652      2.00000
     90       1.7979      2.00000
     91       1.9788      2.00000
     92       2.0195      2.00000
     93       2.2543      2.00000
     94       2.3177      2.00000
     95       2.4100      2.00000
     96       2.4667      2.00000
     97       2.5673      2.00000
     98       2.6240      2.00000
     99       2.7809      2.00000
    100       2.8801      2.00000
    101       2.9474      2.00000
    102       3.0024      2.00000
    103       8.1468      0.00000
    104       8.4262      0.00000
    105       9.0950      0.00000
    106       9.4261      0.00000
    107       9.5212      0.00000
    108       9.5276      0.00000
    109       9.5413      0.00000
    110       9.6457      0.00000
    111       9.7210      0.00000
    112       9.7297      0.00000
    113      10.6646      0.00000
    114      10.7003      0.00000
    115      10.7333      0.00000
    116      10.7930      0.00000
    117      11.0070      0.00000
    118      11.3414      0.00000
    119      11.4286      0.00000
    120      11.5603      0.00000
    121      11.6645      0.00000
    122      11.7246      0.00000
    123      11.8264      0.00000
    124      11.9918      0.00000
    125      12.0406      0.00000
    126      12.0946      0.00000
    127      12.1417      0.00000
    128      12.2290      0.00000

 k-point    16 :       0.3125    0.3125    0.2500
  band No.  band energies     occupation 
      1     -16.8416      2.00000
      2     -16.8413      2.00000
      3     -16.8229      2.00000
      4     -16.8229      2.00000
      5     -16.7600      2.00000
      6     -16.7599      2.00000
      7     -15.5591      2.00000
      8     -15.5460      2.00000
      9     -15.5216      2.00000
     10     -15.5118      2.00000
     11     -15.0273      2.00000
     12     -15.0204      2.00000
     13     -14.7992      2.00000
     14     -14.7807      2.00000
     15     -14.7647      2.00000
     16     -14.7559      2.00000
     17     -14.5309      2.00000
     18     -14.4842      2.00000
     19     -14.4274      2.00000
     20     -14.3853      2.00000
     21     -14.3555      2.00000
     22     -14.3400      2.00000
     23     -14.2959      2.00000
     24     -14.2707      2.00000
     25     -14.0743      2.00000
     26     -14.0722      2.00000
     27     -13.4357      2.00000
     28     -13.4342      2.00000
     29     -13.2893      2.00000
     30     -13.2878      2.00000
     31      -3.7109      2.00000
     32      -3.7077      2.00000
     33      -3.6032      2.00000
     34      -3.5941      2.00000
     35      -3.3828      2.00000
     36      -3.3790      2.00000
     37      -2.6793      2.00000
     38      -2.6724      2.00000
     39      -2.5698      2.00000
     40      -2.5400      2.00000
     41      -2.1590      2.00000
     42      -2.1184      2.00000
     43      -1.9784      2.00000
     44      -1.9662      2.00000
     45      -1.8803      2.00000
     46      -1.8518      2.00000
     47      -1.3604      2.00000
     48      -1.3229      2.00000
     49      -1.2276      2.00000
     50      -1.1619      2.00000
     51      -1.1068      2.00000
     52      -1.0861      2.00000
     53      -0.8185      2.00000
     54      -0.7592      2.00000
     55      -0.7035      2.00000
     56      -0.6428      2.00000
     57      -0.5707      2.00000
     58      -0.5633      2.00000
     59      -0.4854      2.00000
     60      -0.4803      2.00000
     61      -0.3359      2.00000
     62      -0.2745      2.00000
     63      -0.1955      2.00000
     64      -0.0853      2.00000
     65       0.1059      2.00000
     66       0.1544      2.00000
     67       0.3032      2.00000
     68       0.3721      2.00000
     69       0.6002      2.00000
     70       0.6147      2.00000
     71       0.6833      2.00000
     72       0.7448      2.00000
     73       0.8594      2.00000
     74       0.8720      2.00000
     75       0.9139      2.00000
     76       0.9799      2.00000
     77       1.1487      2.00000
     78       1.1991      2.00000
     79       1.2733      2.00000
     80       1.2915      2.00000
     81       1.3250      2.00000
     82       1.4038      2.00000
     83       1.4327      2.00000
     84       1.4440      2.00000
     85       1.5542      2.00000
     86       1.5772      2.00000
     87       1.7313      2.00000
     88       1.7736      2.00000
     89       1.9442      2.00000
     90       1.9634      2.00000
     91       1.9971      2.00000
     92       2.0050      2.00000
     93       2.0638      2.00000
     94       2.0700      2.00000
     95       2.1876      2.00000
     96       2.2063      2.00000
     97       2.3984      2.00000
     98       2.3989      2.00000
     99       2.7783      2.00000
    100       2.7935      2.00000
    101       2.9845      2.00000
    102       3.0030      2.00000
    103       9.3497      0.00000
    104       9.3509      0.00000
    105       9.3988      0.00000
    106       9.3997      0.00000
    107       9.5847      0.00000
    108       9.5897      0.00000
    109       9.8707      0.00000
    110       9.8796      0.00000
    111       9.9306      0.00000
    112       9.9691      0.00000
    113      10.6758      0.00000
    114      10.8013      0.00000
    115      10.8087      0.00000
    116      10.8865      0.00000
    117      10.9428      0.00000
    118      11.0169      0.00000
    119      11.1443      0.00000
    120      11.1857      0.00000
    121      11.4884      0.00000
    122      11.5047      0.00000
    123      11.5437      0.00000
    124      11.5879      0.00000
    125      11.7777      0.00000
    126      11.8702      0.00000
    127      12.0203      0.00000
    128      12.0594      0.00000

 k-point    17 :       0.4375    0.3125    0.2500
  band No.  band energies     occupation 
      1     -16.8473      2.00000
      2     -16.8449      2.00000
      3     -16.8134      2.00000
      4     -16.8097      2.00000
      5     -16.7644      2.00000
      6     -16.7628      2.00000
      7     -15.5897      2.00000
      8     -15.5624      2.00000
      9     -15.5468      2.00000
     10     -15.5156      2.00000
     11     -15.0486      2.00000
     12     -15.0339      2.00000
     13     -14.7903      2.00000
     14     -14.7760      2.00000
     15     -14.7421      2.00000
     16     -14.7089      2.00000
     17     -14.5141      2.00000
     18     -14.4833      2.00000
     19     -14.4386      2.00000
     20     -14.3845      2.00000
     21     -14.3291      2.00000
     22     -14.3103      2.00000
     23     -14.2907      2.00000
     24     -14.2666      2.00000
     25     -14.0817      2.00000
     26     -14.0773      2.00000
     27     -13.4599      2.00000
     28     -13.4338      2.00000
     29     -13.2883      2.00000
     30     -13.2873      2.00000
     31      -3.7783      2.00000
     32      -3.7359      2.00000
     33      -3.6413      2.00000
     34      -3.6161      2.00000
     35      -3.3882      2.00000
     36      -3.3227      2.00000
     37      -2.7146      2.00000
     38      -2.6120      2.00000
     39      -2.5285      2.00000
     40      -2.4298      2.00000
     41      -2.1527      2.00000
     42      -2.1315      2.00000
     43      -1.9805      2.00000
     44      -1.9215      2.00000
     45      -1.8676      2.00000
     46      -1.8450      2.00000
     47      -1.3631      2.00000
     48      -1.3266      2.00000
     49      -1.2813      2.00000
     50      -1.2195      2.00000
     51      -1.1609      2.00000
     52      -1.0934      2.00000
     53      -0.9087      2.00000
     54      -0.8227      2.00000
     55      -0.7520      2.00000
     56      -0.6975      2.00000
     57      -0.6299      2.00000
     58      -0.5638      2.00000
     59      -0.4927      2.00000
     60      -0.4453      2.00000
     61      -0.3076      2.00000
     62      -0.1983      2.00000
     63      -0.1510      2.00000
     64      -0.0035      2.00000
     65       0.1109      2.00000
     66       0.1721      2.00000
     67       0.3320      2.00000
     68       0.3925      2.00000
     69       0.5280      2.00000
     70       0.5861      2.00000
     71       0.6726      2.00000
     72       0.7946      2.00000
     73       0.8615      2.00000
     74       0.8984      2.00000
     75       0.9415      2.00000
     76       0.9968      2.00000
     77       1.1621      2.00000
     78       1.2072      2.00000
     79       1.2252      2.00000
     80       1.3215      2.00000
     81       1.3743      2.00000
     82       1.3997      2.00000
     83       1.4449      2.00000
     84       1.4610      2.00000
     85       1.5756      2.00000
     86       1.6042      2.00000
     87       1.7077      2.00000
     88       1.7186      2.00000
     89       1.8833      2.00000
     90       1.9459      2.00000
     91       1.9865      2.00000
     92       2.0181      2.00000
     93       2.0336      2.00000
     94       2.1335      2.00000
     95       2.2115      2.00000
     96       2.2385      2.00000
     97       2.3408      2.00000
     98       2.3815      2.00000
     99       2.7671      2.00000
    100       2.8164      2.00000
    101       2.9621      2.00000
    102       3.0117      2.00000
    103       9.3154      0.00000
    104       9.3420      0.00000
    105       9.3872      0.00000
    106       9.4174      0.00000
    107       9.6259      0.00000
    108       9.6365      0.00000
    109       9.7715      0.00000
    110       9.8388      0.00000
    111      10.0676      0.00000
    112      10.1180      0.00000
    113      10.4306      0.00000
    114      10.4588      0.00000
    115      10.8310      0.00000
    116      10.9400      0.00000
    117      11.0197      0.00000
    118      11.0705      0.00000
    119      11.1453      0.00000
    120      11.2515      0.00000
    121      11.5585      0.00000
    122      11.5930      0.00000
    123      11.6561      0.00000
    124      11.6987      0.00000
    125      11.7930      0.00000
    126      11.9243      0.00000
    127      11.9669      0.00000
    128      12.0169      0.00000

 k-point    18 :      -0.4375    0.3125    0.2500
  band No.  band energies     occupation 
      1     -16.8537      2.00000
      2     -16.8509      2.00000
      3     -16.7965      2.00000
      4     -16.7851      2.00000
      5     -16.7787      2.00000
      6     -16.7698      2.00000
      7     -15.6831      2.00000
      8     -15.6467      2.00000
      9     -15.6056      2.00000
     10     -15.5594      2.00000
     11     -15.0776      2.00000
     12     -15.0624      2.00000
     13     -14.7589      2.00000
     14     -14.7260      2.00000
     15     -14.6519      2.00000
     16     -14.6059      2.00000
     17     -14.4634      2.00000
     18     -14.4528      2.00000
     19     -14.4154      2.00000
     20     -14.3851      2.00000
     21     -14.3514      2.00000
     22     -14.3303      2.00000
     23     -14.2419      2.00000
     24     -14.2066      2.00000
     25     -14.0956      2.00000
     26     -14.0905      2.00000
     27     -13.4593      2.00000
     28     -13.4314      2.00000
     29     -13.2858      2.00000
     30     -13.2834      2.00000
     31      -3.9070      2.00000
     32      -3.8477      2.00000
     33      -3.7910      2.00000
     34      -3.7450      2.00000
     35      -3.3770      2.00000
     36      -3.3142      2.00000
     37      -2.7750      2.00000
     38      -2.6966      2.00000
     39      -2.3685      2.00000
     40      -2.2676      2.00000
     41      -2.1035      2.00000
     42      -2.0731      2.00000
     43      -1.9935      2.00000
     44      -1.9148      2.00000
     45      -1.8570      2.00000
     46      -1.7878      2.00000
     47      -1.4501      2.00000
     48      -1.3766      2.00000
     49      -1.3376      2.00000
     50      -1.2791      2.00000
     51      -1.2284      2.00000
     52      -1.1485      2.00000
     53      -1.0756      2.00000
     54      -0.9571      2.00000
     55      -0.8354      2.00000
     56      -0.7572      2.00000
     57      -0.5819      2.00000
     58      -0.4876      2.00000
     59      -0.3931      2.00000
     60      -0.3565      2.00000
     61      -0.1788      2.00000
     62      -0.0900      2.00000
     63       0.0138      2.00000
     64       0.0707      2.00000
     65       0.1902      2.00000
     66       0.2579      2.00000
     67       0.3977      2.00000
     68       0.4284      2.00000
     69       0.5029      2.00000
     70       0.5612      2.00000
     71       0.6872      2.00000
     72       0.7448      2.00000
     73       0.8856      2.00000
     74       0.9171      2.00000
     75       1.0122      2.00000
     76       1.0477      2.00000
     77       1.1007      2.00000
     78       1.1499      2.00000
     79       1.1606      2.00000
     80       1.2783      2.00000
     81       1.3405      2.00000
     82       1.4073      2.00000
     83       1.4518      2.00000
     84       1.4881      2.00000
     85       1.5798      2.00000
     86       1.6352      2.00000
     87       1.6655      2.00000
     88       1.6903      2.00000
     89       1.7870      2.00000
     90       1.8679      2.00000
     91       1.9628      2.00000
     92       2.0227      2.00000
     93       2.0747      2.00000
     94       2.1681      2.00000
     95       2.2374      2.00000
     96       2.2958      2.00000
     97       2.3236      2.00000
     98       2.3609      2.00000
     99       2.7439      2.00000
    100       2.8262      2.00000
    101       2.9822      2.00000
    102       3.0394      2.00000
    103       9.2966      0.00000
    104       9.3337      0.00000
    105       9.3733      0.00000
    106       9.4300      0.00000
    107       9.4782      0.00000
    108       9.6147      0.00000
    109       9.7040      0.00000
    110       9.7140      0.00000
    111      10.0027      0.00000
    112      10.0595      0.00000
    113      10.3940      0.00000
    114      10.4422      0.00000
    115      10.7661      0.00000
    116      10.9641      0.00000
    117      11.0059      0.00000
    118      11.1046      0.00000
    119      11.1764      0.00000
    120      11.4306      0.00000
    121      11.5943      0.00000
    122      11.6711      0.00000
    123      11.7416      0.00000
    124      11.8081      0.00000
    125      11.9507      0.00000
    126      12.0199      0.00000
    127      12.0721      0.00000
    128      12.2956      0.00000

 k-point    19 :      -0.3125    0.3125    0.2500
  band No.  band energies     occupation 
      1     -16.8427      2.00000
      2     -16.8419      2.00000
      3     -16.8062      2.00000
      4     -16.8052      2.00000
      5     -16.7670      2.00000
      6     -16.7670      2.00000
      7     -15.7757      2.00000
      8     -15.7314      2.00000
      9     -15.6632      2.00000
     10     -15.6097      2.00000
     11     -15.0966      2.00000
     12     -15.0896      2.00000
     13     -14.6779      2.00000
     14     -14.6611      2.00000
     15     -14.5705      2.00000
     16     -14.5314      2.00000
     17     -14.4341      2.00000
     18     -14.4172      2.00000
     19     -14.3968      2.00000
     20     -14.3824      2.00000
     21     -14.3575      2.00000
     22     -14.3497      2.00000
     23     -14.2064      2.00000
     24     -14.1929      2.00000
     25     -14.0990      2.00000
     26     -14.0887      2.00000
     27     -13.4338      2.00000
     28     -13.4310      2.00000
     29     -13.2804      2.00000
     30     -13.2789      2.00000
     31      -4.0115      2.00000
     32      -3.9633      2.00000
     33      -3.8932      2.00000
     34      -3.8468      2.00000
     35      -3.3568      2.00000
     36      -3.3527      2.00000
     37      -2.8153      2.00000
     38      -2.7856      2.00000
     39      -2.2339      2.00000
     40      -2.1804      2.00000
     41      -2.0887      2.00000
     42      -2.0493      2.00000
     43      -1.9975      2.00000
     44      -1.9508      2.00000
     45      -1.8187      2.00000
     46      -1.7908      2.00000
     47      -1.5450      2.00000
     48      -1.4972      2.00000
     49      -1.4163      2.00000
     50      -1.3983      2.00000
     51      -1.3531      2.00000
     52      -1.3369      2.00000
     53      -1.1228      2.00000
     54      -1.0079      2.00000
     55      -0.8746      2.00000
     56      -0.8074      2.00000
     57      -0.4625      2.00000
     58      -0.3444      2.00000
     59      -0.2334      2.00000
     60      -0.1916      2.00000
     61      -0.0544      2.00000
     62      -0.0008      2.00000
     63       0.1231      2.00000
     64       0.1867      2.00000
     65       0.2338      2.00000
     66       0.2721      2.00000
     67       0.4911      2.00000
     68       0.5094      2.00000
     69       0.5978      2.00000
     70       0.6158      2.00000
     71       0.6848      2.00000
     72       0.6997      2.00000
     73       0.8687      2.00000
     74       0.9117      2.00000
     75       0.9779      2.00000
     76       1.0270      2.00000
     77       1.0968      2.00000
     78       1.1219      2.00000
     79       1.1697      2.00000
     80       1.2339      2.00000
     81       1.2812      2.00000
     82       1.3212      2.00000
     83       1.3979      2.00000
     84       1.4300      2.00000
     85       1.5568      2.00000
     86       1.6003      2.00000
     87       1.6510      2.00000
     88       1.7313      2.00000
     89       1.7625      2.00000
     90       1.8125      2.00000
     91       1.9715      2.00000
     92       2.0498      2.00000
     93       2.1467      2.00000
     94       2.1856      2.00000
     95       2.2908      2.00000
     96       2.3099      2.00000
     97       2.3985      2.00000
     98       2.4149      2.00000
     99       2.7991      2.00000
    100       2.8001      2.00000
    101       3.0083      2.00000
    102       3.0153      2.00000
    103       8.9991      0.00000
    104       9.2039      0.00000
    105       9.3558      0.00000
    106       9.3686      0.00000
    107       9.4148      0.00000
    108       9.4222      0.00000
    109       9.6996      0.00000
    110       9.7420      0.00000
    111       9.7521      0.00000
    112       9.9573      0.00000
    113      10.6044      0.00000
    114      10.6404      0.00000
    115      10.7789      0.00000
    116      10.8997      0.00000
    117      10.9809      0.00000
    118      11.0834      0.00000
    119      11.3263      0.00000
    120      11.4483      0.00000
    121      11.6369      0.00000
    122      11.7487      0.00000
    123      11.8822      0.00000
    124      11.9479      0.00000
    125      11.9719      0.00000
    126      12.0716      0.00000
    127      12.2283      0.00000
    128      12.2648      0.00000

 k-point    20 :      -0.1875    0.3125    0.2500
  band No.  band energies     occupation 
      1     -16.8306      2.00000
      2     -16.8266      2.00000
      3     -16.8208      2.00000
      4     -16.8145      2.00000
      5     -16.7712      2.00000
      6     -16.7680      2.00000
      7     -15.8267      2.00000
      8     -15.7752      2.00000
      9     -15.6922      2.00000
     10     -15.6273      2.00000
     11     -15.1099      2.00000
     12     -15.0891      2.00000
     13     -14.6286      2.00000
     14     -14.6163      2.00000
     15     -14.5280      2.00000
     16     -14.4941      2.00000
     17     -14.4516      2.00000
     18     -14.4256      2.00000
     19     -14.4048      2.00000
     20     -14.3697      2.00000
     21     -14.3513      2.00000
     22     -14.3139      2.00000
     23     -14.2443      2.00000
     24     -14.1831      2.00000
     25     -14.0888      2.00000
     26     -14.0785      2.00000
     27     -13.4347      2.00000
     28     -13.3903      2.00000
     29     -13.2835      2.00000
     30     -13.2745      2.00000
     31      -4.0589      2.00000
     32      -3.9979      2.00000
     33      -3.9354      2.00000
     34      -3.8851      2.00000
     35      -3.4438      2.00000
     36      -3.3467      2.00000
     37      -2.8792      2.00000
     38      -2.7889      2.00000
     39      -2.1970      2.00000
     40      -2.1763      2.00000
     41      -2.1050      2.00000
     42      -2.0449      2.00000
     43      -2.0264      2.00000
     44      -1.9493      2.00000
     45      -1.8764      2.00000
     46      -1.7065      2.00000
     47      -1.6168      2.00000
     48      -1.5709      2.00000
     49      -1.5420      2.00000
     50      -1.4827      2.00000
     51      -1.3528      2.00000
     52      -1.3254      2.00000
     53      -1.1275      2.00000
     54      -0.9667      2.00000
     55      -0.8954      2.00000
     56      -0.7724      2.00000
     57      -0.4804      2.00000
     58      -0.2112      2.00000
     59      -0.1710      2.00000
     60      -0.1033      2.00000
     61      -0.0592      2.00000
     62       0.0384      2.00000
     63       0.1357      2.00000
     64       0.2354      2.00000
     65       0.2789      2.00000
     66       0.3528      2.00000
     67       0.4481      2.00000
     68       0.5261      2.00000
     69       0.5822      2.00000
     70       0.6450      2.00000
     71       0.6661      2.00000
     72       0.7526      2.00000
     73       0.8419      2.00000
     74       0.9551      2.00000
     75       0.9833      2.00000
     76       1.0594      2.00000
     77       1.1055      2.00000
     78       1.1552      2.00000
     79       1.1950      2.00000
     80       1.2411      2.00000
     81       1.2621      2.00000
     82       1.3066      2.00000
     83       1.3252      2.00000
     84       1.4061      2.00000
     85       1.5109      2.00000
     86       1.5891      2.00000
     87       1.6280      2.00000
     88       1.6914      2.00000
     89       1.7576      2.00000
     90       1.8231      2.00000
     91       1.9847      2.00000
     92       2.0292      2.00000
     93       2.1397      2.00000
     94       2.1812      2.00000
     95       2.3217      2.00000
     96       2.3749      2.00000
     97       2.4613      2.00000
     98       2.4728      2.00000
     99       2.7699      2.00000
    100       2.8797      2.00000
    101       2.9654      2.00000
    102       3.0396      2.00000
    103       8.7440      0.00000
    104       8.9640      0.00000
    105       9.3059      0.00000
    106       9.3814      0.00000
    107       9.4623      0.00000
    108       9.4856      0.00000
    109       9.5897      0.00000
    110       9.7037      0.00000
    111       9.7272      0.00000
    112       9.9123      0.00000
    113      10.5851      0.00000
    114      10.6209      0.00000
    115      10.7766      0.00000
    116      10.8732      0.00000
    117      11.1571      0.00000
    118      11.2670      0.00000
    119      11.2804      0.00000
    120      11.3986      0.00000
    121      11.6089      0.00000
    122      11.7606      0.00000
    123      11.7777      0.00000
    124      11.9461      0.00000
    125      12.1187      0.00000
    126      12.1615      0.00000
    127      12.2005      0.00000
    128      12.2657      0.00000

 k-point    21 :      -0.0625    0.3125    0.2500
  band No.  band energies     occupation 
      1     -16.8413      2.00000
      2     -16.8345      2.00000
      3     -16.8129      2.00000
      4     -16.8060      2.00000
      5     -16.7725      2.00000
      6     -16.7714      2.00000
      7     -15.8035      2.00000
      8     -15.7645      2.00000
      9     -15.6729      2.00000
     10     -15.6259      2.00000
     11     -15.1021      2.00000
     12     -15.0673      2.00000
     13     -14.6594      2.00000
     14     -14.6363      2.00000
     15     -14.5587      2.00000
     16     -14.5333      2.00000
     17     -14.4346      2.00000
     18     -14.4143      2.00000
     19     -14.3885      2.00000
     20     -14.3727      2.00000
     21     -14.3433      2.00000
     22     -14.3109      2.00000
     23     -14.2913      2.00000
     24     -14.1865      2.00000
     25     -14.0894      2.00000
     26     -14.0742      2.00000
     27     -13.4341      2.00000
     28     -13.3498      2.00000
     29     -13.3003      2.00000
     30     -13.2768      2.00000
     31      -4.0356      2.00000
     32      -3.9682      2.00000
     33      -3.9219      2.00000
     34      -3.8664      2.00000
     35      -3.5462      2.00000
     36      -3.3482      2.00000
     37      -2.9209      2.00000
     38      -2.7916      2.00000
     39      -2.3009      2.00000
     40      -2.1724      2.00000
     41      -2.0965      2.00000
     42      -2.0565      2.00000
     43      -2.0135      2.00000
     44      -1.9549      2.00000
     45      -1.7661      2.00000
     46      -1.7258      2.00000
     47      -1.5983      2.00000
     48      -1.5488      2.00000
     49      -1.5140      2.00000
     50      -1.4377      2.00000
     51      -1.2582      2.00000
     52      -1.2430      2.00000
     53      -1.1133      2.00000
     54      -0.9434      2.00000
     55      -0.8756      2.00000
     56      -0.5914      2.00000
     57      -0.5003      2.00000
     58      -0.2896      2.00000
     59      -0.1867      2.00000
     60      -0.1582      2.00000
     61      -0.1031      2.00000
     62       0.0302      2.00000
     63       0.0511      2.00000
     64       0.1891      2.00000
     65       0.2718      2.00000
     66       0.3233      2.00000
     67       0.3719      2.00000
     68       0.5059      2.00000
     69       0.6054      2.00000
     70       0.6103      2.00000
     71       0.6855      2.00000
     72       0.7228      2.00000
     73       0.8656      2.00000
     74       0.9439      2.00000
     75       1.0064      2.00000
     76       1.0626      2.00000
     77       1.1052      2.00000
     78       1.1643      2.00000
     79       1.2110      2.00000
     80       1.2251      2.00000
     81       1.3149      2.00000
     82       1.3402      2.00000
     83       1.3941      2.00000
     84       1.4549      2.00000
     85       1.4788      2.00000
     86       1.5983      2.00000
     87       1.6341      2.00000
     88       1.6664      2.00000
     89       1.7952      2.00000
     90       1.8216      2.00000
     91       1.9208      2.00000
     92       1.9894      2.00000
     93       2.1010      2.00000
     94       2.1433      2.00000
     95       2.2090      2.00000
     96       2.3414      2.00000
     97       2.4407      2.00000
     98       2.6241      2.00000
     99       2.7266      2.00000
    100       2.8507      2.00000
    101       2.9870      2.00000
    102       3.0624      2.00000
    103       8.8413      0.00000
    104       9.0073      0.00000
    105       9.3248      0.00000
    106       9.3807      0.00000
    107       9.4656      0.00000
    108       9.4797      0.00000
    109       9.6640      0.00000
    110       9.6790      0.00000
    111       9.6984      0.00000
    112       9.9025      0.00000
    113      10.5724      0.00000
    114      10.6051      0.00000
    115      10.7664      0.00000
    116      10.8866      0.00000
    117      11.0382      0.00000
    118      11.2227      0.00000
    119      11.3361      0.00000
    120      11.4750      0.00000
    121      11.5936      0.00000
    122      11.7064      0.00000
    123      11.8189      0.00000
    124      11.9534      0.00000
    125      12.0223      0.00000
    126      12.0814      0.00000
    127      12.2494      0.00000
    128      12.3452      0.00000

 k-point    22 :       0.4375    0.4375    0.2500
  band No.  band energies     occupation 
      1     -16.8617      2.00000
      2     -16.8615      2.00000
      3     -16.7902      2.00000
      4     -16.7901      2.00000
      5     -16.7650      2.00000
      6     -16.7649      2.00000
      7     -15.6284      2.00000
      8     -15.6214      2.00000
      9     -15.5145      2.00000
     10     -15.5060      2.00000
     11     -15.0771      2.00000
     12     -15.0679      2.00000
     13     -14.8222      2.00000
     14     -14.7899      2.00000
     15     -14.6835      2.00000
     16     -14.6573      2.00000
     17     -14.4719      2.00000
     18     -14.4635      2.00000
     19     -14.4155      2.00000
     20     -14.4074      2.00000
     21     -14.3455      2.00000
     22     -14.3318      2.00000
     23     -14.2357      2.00000
     24     -14.2259      2.00000
     25     -14.0993      2.00000
     26     -14.0945      2.00000
     27     -13.4579      2.00000
     28     -13.4562      2.00000
     29     -13.2896      2.00000
     30     -13.2888      2.00000
     31      -3.8078      2.00000
     32      -3.8074      2.00000
     33      -3.6978      2.00000
     34      -3.6977      2.00000
     35      -3.3223      2.00000
     36      -3.3208      2.00000
     37      -2.6538      2.00000
     38      -2.5765      2.00000
     39      -2.5188      2.00000
     40      -2.4418      2.00000
     41      -2.1002      2.00000
     42      -2.0815      2.00000
     43      -1.9603      2.00000
     44      -1.9025      2.00000
     45      -1.8062      2.00000
     46      -1.7844      2.00000
     47      -1.3787      2.00000
     48      -1.3299      2.00000
     49      -1.2594      2.00000
     50      -1.2203      2.00000
     51      -1.1620      2.00000
     52      -1.1220      2.00000
     53      -0.9839      2.00000
     54      -0.9381      2.00000
     55      -0.8311      2.00000
     56      -0.7543      2.00000
     57      -0.6300      2.00000
     58      -0.5897      2.00000
     59      -0.4873      2.00000
     60      -0.4825      2.00000
     61      -0.2293      2.00000
     62      -0.1169      2.00000
     63      -0.0761      2.00000
     64      -0.0052      2.00000
     65       0.1375      2.00000
     66       0.1518      2.00000
     67       0.3467      2.00000
     68       0.3749      2.00000
     69       0.4399      2.00000
     70       0.4760      2.00000
     71       0.7550      2.00000
     72       0.7869      2.00000
     73       0.9107      2.00000
     74       0.9290      2.00000
     75       0.9513      2.00000
     76       0.9882      2.00000
     77       1.1273      2.00000
     78       1.1597      2.00000
     79       1.1797      2.00000
     80       1.3006      2.00000
     81       1.4447      2.00000
     82       1.4507      2.00000
     83       1.5235      2.00000
     84       1.5294      2.00000
     85       1.6223      2.00000
     86       1.6445      2.00000
     87       1.6930      2.00000
     88       1.7043      2.00000
     89       1.8603      2.00000
     90       1.8809      2.00000
     91       1.9742      2.00000
     92       1.9887      2.00000
     93       2.0534      2.00000
     94       2.1795      2.00000
     95       2.2108      2.00000
     96       2.2373      2.00000
     97       2.2774      2.00000
     98       2.2833      2.00000
     99       2.7538      2.00000
    100       2.7630      2.00000
    101       3.0014      2.00000
    102       3.0239      2.00000
    103       9.3024      0.00000
    104       9.3063      0.00000
    105       9.3829      0.00000
    106       9.3838      0.00000
    107       9.7078      0.00000
    108       9.7121      0.00000
    109       9.8809      0.00000
    110       9.9249      0.00000
    111      10.2013      0.00000
    112      10.2071      0.00000
    113      10.3178      0.00000
    114      10.3524      0.00000
    115      10.6957      0.00000
    116      10.7806      0.00000
    117      10.9951      0.00000
    118      11.0284      0.00000
    119      11.0684      0.00000
    120      11.3441      0.00000
    121      11.5956      0.00000
    122      11.6732      0.00000
    123      11.7011      0.00000
    124      11.7325      0.00000
    125      11.8206      0.00000
    126      11.8640      0.00000
    127      12.0341      0.00000
    128      12.0970      0.00000

 k-point    23 :      -0.4375    0.4375    0.2500
  band No.  band energies     occupation 
      1     -16.8652      2.00000
      2     -16.8649      2.00000
      3     -16.7830      2.00000
      4     -16.7828      2.00000
      5     -16.7665      2.00000
      6     -16.7664      2.00000
      7     -15.6701      2.00000
      8     -15.6473      2.00000
      9     -15.5509      2.00000
     10     -15.5193      2.00000
     11     -15.0874      2.00000
     12     -15.0792      2.00000
     13     -14.8115      2.00000
     14     -14.7807      2.00000
     15     -14.6472      2.00000
     16     -14.5970      2.00000
     17     -14.4591      2.00000
     18     -14.4380      2.00000
     19     -14.4086      2.00000
     20     -14.3974      2.00000
     21     -14.3597      2.00000
     22     -14.3553      2.00000
     23     -14.2052      2.00000
     24     -14.1922      2.00000
     25     -14.1148      2.00000
     26     -14.1058      2.00000
     27     -13.4574      2.00000
     28     -13.4548      2.00000
     29     -13.2895      2.00000
     30     -13.2872      2.00000
     31      -3.8743      2.00000
     32      -3.8463      2.00000
     33      -3.7759      2.00000
     34      -3.7448      2.00000
     35      -3.3170      2.00000
     36      -3.3152      2.00000
     37      -2.7061      2.00000
     38      -2.6453      2.00000
     39      -2.4427      2.00000
     40      -2.3661      2.00000
     41      -2.0730      2.00000
     42      -2.0345      2.00000
     43      -1.9428      2.00000
     44      -1.8780      2.00000
     45      -1.7932      2.00000
     46      -1.7634      2.00000
     47      -1.4030      2.00000
     48      -1.3628      2.00000
     49      -1.2630      2.00000
     50      -1.2339      2.00000
     51      -1.1574      2.00000
     52      -1.1396      2.00000
     53      -1.1078      2.00000
     54      -1.0039      2.00000
     55      -0.8445      2.00000
     56      -0.7859      2.00000
     57      -0.5915      2.00000
     58      -0.5618      2.00000
     59      -0.4842      2.00000
     60      -0.4403      2.00000
     61      -0.1259      2.00000
     62      -0.0900      2.00000
     63      -0.0218      2.00000
     64       0.0466      2.00000
     65       0.1367      2.00000
     66       0.1838      2.00000
     67       0.3660      2.00000
     68       0.3961      2.00000
     69       0.4451      2.00000
     70       0.4550      2.00000
     71       0.7512      2.00000
     72       0.7942      2.00000
     73       0.9102      2.00000
     74       0.9542      2.00000
     75       0.9668      2.00000
     76       0.9959      2.00000
     77       1.0551      2.00000
     78       1.1466      2.00000
     79       1.1691      2.00000
     80       1.2490      2.00000
     81       1.3690      2.00000
     82       1.4609      2.00000
     83       1.5417      2.00000
     84       1.5626      2.00000
     85       1.6411      2.00000
     86       1.6837      2.00000
     87       1.7183      2.00000
     88       1.7451      2.00000
     89       1.7879      2.00000
     90       1.8162      2.00000
     91       1.9343      2.00000
     92       1.9959      2.00000
     93       2.1081      2.00000
     94       2.1643      2.00000
     95       2.1816      2.00000
     96       2.2064      2.00000
     97       2.2877      2.00000
     98       2.3196      2.00000
     99       2.7495      2.00000
    100       2.7546      2.00000
    101       3.0148      2.00000
    102       3.0366      2.00000
    103       9.2958      0.00000
    104       9.3030      0.00000
    105       9.3865      0.00000
    106       9.3883      0.00000
    107       9.7377      0.00000
    108       9.7421      0.00000
    109       9.7878      0.00000
    110       9.8848      0.00000
    111      10.0329      0.00000
    112      10.0970      0.00000
    113      10.4138      0.00000
    114      10.4678      0.00000
    115      10.7022      0.00000
    116      10.7843      0.00000
    117      10.9233      0.00000
    118      11.0407      0.00000
    119      11.1350      0.00000
    120      11.3558      0.00000
    121      11.5520      0.00000
    122      11.6023      0.00000
    123      11.7496      0.00000
    124      11.8004      0.00000
    125      11.8751      0.00000
    126      11.9370      0.00000
    127      12.2366      0.00000
    128      12.3293      0.00000

 k-point    24 :      -0.3125    0.4375    0.2500
  band No.  band energies     occupation 
      1     -16.8536      2.00000
      2     -16.8509      2.00000
      3     -16.7965      2.00000
      4     -16.7851      2.00000
      5     -16.7787      2.00000
      6     -16.7698      2.00000
      7     -15.6823      2.00000
      8     -15.6503      2.00000
      9     -15.5998      2.00000
     10     -15.5625      2.00000
     11     -15.0762      2.00000
     12     -15.0636      2.00000
     13     -14.7582      2.00000
     14     -14.7265      2.00000
     15     -14.6543      2.00000
     16     -14.6028      2.00000
     17     -14.4707      2.00000
     18     -14.4437      2.00000
     19     -14.4174      2.00000
     20     -14.3868      2.00000
     21     -14.3514      2.00000
     22     -14.3295      2.00000
     23     -14.2418      2.00000
     24     -14.2065      2.00000
     25     -14.0986      2.00000
     26     -14.0877      2.00000
     27     -13.4593      2.00000
     28     -13.4314      2.00000
     29     -13.2863      2.00000
     30     -13.2830      2.00000
     31      -3.9085      2.00000
     32      -3.8367      2.00000
     33      -3.8070      2.00000
     34      -3.7386      2.00000
     35      -3.3770      2.00000
     36      -3.3141      2.00000
     37      -2.7678      2.00000
     38      -2.7075      2.00000
     39      -2.3590      2.00000
     40      -2.2827      2.00000
     41      -2.0846      2.00000
     42      -2.0566      2.00000
     43      -2.0029      2.00000
     44      -1.9396      2.00000
     45      -1.8501      2.00000
     46      -1.7908      2.00000
     47      -1.4468      2.00000
     48      -1.3844      2.00000
     49      -1.3395      2.00000
     50      -1.2663      2.00000
     51      -1.2413      2.00000
     52      -1.1331      2.00000
     53      -1.0633      2.00000
     54      -0.9775      2.00000
     55      -0.8067      2.00000
     56      -0.7698      2.00000
     57      -0.5983      2.00000
     58      -0.5058      2.00000
     59      -0.3939      2.00000
     60      -0.3243      2.00000
     61      -0.1764      2.00000
     62      -0.1123      2.00000
     63      -0.0324      2.00000
     64       0.1390      2.00000
     65       0.1927      2.00000
     66       0.2524      2.00000
     67       0.3822      2.00000
     68       0.4504      2.00000
     69       0.4842      2.00000
     70       0.5649      2.00000
     71       0.6992      2.00000
     72       0.7491      2.00000
     73       0.8768      2.00000
     74       0.9399      2.00000
     75       0.9662      2.00000
     76       1.0457      2.00000
     77       1.0703      2.00000
     78       1.1833      2.00000
     79       1.2096      2.00000
     80       1.2669      2.00000
     81       1.3251      2.00000
     82       1.4051      2.00000
     83       1.4269      2.00000
     84       1.4833      2.00000
     85       1.5652      2.00000
     86       1.6233      2.00000
     87       1.6950      2.00000
     88       1.7407      2.00000
     89       1.7736      2.00000
     90       1.8617      2.00000
     91       1.9539      2.00000
     92       2.0130      2.00000
     93       2.0952      2.00000
     94       2.1433      2.00000
     95       2.2582      2.00000
     96       2.2827      2.00000
     97       2.3282      2.00000
     98       2.3624      2.00000
     99       2.7432      2.00000
    100       2.8256      2.00000
    101       2.9809      2.00000
    102       3.0406      2.00000
    103       9.2947      0.00000
    104       9.3315      0.00000
    105       9.3730      0.00000
    106       9.4295      0.00000
    107       9.4966      0.00000
    108       9.6163      0.00000
    109       9.7014      0.00000
    110       9.7195      0.00000
    111       9.9054      0.00000
    112      10.1415      0.00000
    113      10.3970      0.00000
    114      10.4436      0.00000
    115      10.7952      0.00000
    116      10.8935      0.00000
    117      11.0148      0.00000
    118      11.1197      0.00000
    119      11.2570      0.00000
    120      11.3524      0.00000
    121      11.5518      0.00000
    122      11.7013      0.00000
    123      11.7387      0.00000
    124      11.7737      0.00000
    125      11.9651      0.00000
    126      12.0510      0.00000
    127      12.1349      0.00000
    128      12.2733      0.00000

 k-point    25 :      -0.1875    0.4375    0.2500
  band No.  band energies     occupation 
      1     -16.8481      2.00000
      2     -16.8475      2.00000
      3     -16.7983      2.00000
      4     -16.7922      2.00000
      5     -16.7811      2.00000
      6     -16.7747      2.00000
      7     -15.6804      2.00000
      8     -15.6541      2.00000
      9     -15.6034      2.00000
     10     -15.5779      2.00000
     11     -15.0724      2.00000
     12     -15.0350      2.00000
     13     -14.7451      2.00000
     14     -14.7161      2.00000
     15     -14.6511      2.00000
     16     -14.6259      2.00000
     17     -14.4755      2.00000
     18     -14.4570      2.00000
     19     -14.4200      2.00000
     20     -14.3791      2.00000
     21     -14.3400      2.00000
     22     -14.3229      2.00000
     23     -14.2897      2.00000
     24     -14.2118      2.00000
     25     -14.0898      2.00000
     26     -14.0753      2.00000
     27     -13.4607      2.00000
     28     -13.3917      2.00000
     29     -13.2898      2.00000
     30     -13.2819      2.00000
     31      -3.9117      2.00000
     32      -3.8250      2.00000
     33      -3.7924      2.00000
     34      -3.7265      2.00000
     35      -3.4974      2.00000
     36      -3.3139      2.00000
     37      -2.8495      2.00000
     38      -2.7157      2.00000
     39      -2.3807      2.00000
     40      -2.2230      2.00000
     41      -2.1360      2.00000
     42      -2.1088      2.00000
     43      -2.0036      2.00000
     44      -1.9524      2.00000
     45      -1.8244      2.00000
     46      -1.7909      2.00000
     47      -1.4699      2.00000
     48      -1.3638      2.00000
     49      -1.3501      2.00000
     50      -1.2808      2.00000
     51      -1.1976      2.00000
     52      -1.0887      2.00000
     53      -1.0321      2.00000
     54      -0.9184      2.00000
     55      -0.8037      2.00000
     56      -0.6689      2.00000
     57      -0.6068      2.00000
     58      -0.4880      2.00000
     59      -0.3674      2.00000
     60      -0.2655      2.00000
     61      -0.2075      2.00000
     62      -0.1340      2.00000
     63      -0.0651      2.00000
     64       0.1596      2.00000
     65       0.2220      2.00000
     66       0.2699      2.00000
     67       0.3931      2.00000
     68       0.4512      2.00000
     69       0.4786      2.00000
     70       0.5502      2.00000
     71       0.6672      2.00000
     72       0.7252      2.00000
     73       0.8600      2.00000
     74       0.9149      2.00000
     75       1.0367      2.00000
     76       1.0840      2.00000
     77       1.1105      2.00000
     78       1.1438      2.00000
     79       1.2107      2.00000
     80       1.2415      2.00000
     81       1.3468      2.00000
     82       1.3685      2.00000
     83       1.4173      2.00000
     84       1.4488      2.00000
     85       1.5213      2.00000
     86       1.6091      2.00000
     87       1.6394      2.00000
     88       1.7236      2.00000
     89       1.8271      2.00000
     90       1.8785      2.00000
     91       1.9214      2.00000
     92       1.9810      2.00000
     93       2.0577      2.00000
     94       2.1192      2.00000
     95       2.2053      2.00000
     96       2.2961      2.00000
     97       2.3836      2.00000
     98       2.4926      2.00000
     99       2.7559      2.00000
    100       2.8585      2.00000
    101       2.9619      2.00000
    102       3.0534      2.00000
    103       9.2721      0.00000
    104       9.3103      0.00000
    105       9.4013      0.00000
    106       9.4272      0.00000
    107       9.4699      0.00000
    108       9.5660      0.00000
    109       9.6476      0.00000
    110       9.6613      0.00000
    111       9.9015      0.00000
    112      10.1577      0.00000
    113      10.3453      0.00000
    114      10.4108      0.00000
    115      10.8626      0.00000
    116      10.9145      0.00000
    117      11.0646      0.00000
    118      11.1183      0.00000
    119      11.2719      0.00000
    120      11.3531      0.00000
    121      11.5142      0.00000
    122      11.6319      0.00000
    123      11.7196      0.00000
    124      11.9030      0.00000
    125      11.9939      0.00000
    126      12.0298      0.00000
    127      12.1408      0.00000
    128      12.2619      0.00000

 k-point    26 :      -0.0625    0.4375    0.2500
  band No.  band energies     occupation 
      1     -16.8659      2.00000
      2     -16.8643      2.00000
      3     -16.7813      2.00000
      4     -16.7805      2.00000
      5     -16.7769      2.00000
      6     -16.7751      2.00000
      7     -15.6768      2.00000
      8     -15.6569      2.00000
      9     -15.5610      2.00000
     10     -15.5433      2.00000
     11     -15.0782      2.00000
     12     -15.0171      2.00000
     13     -14.7942      2.00000
     14     -14.7634      2.00000
     15     -14.6627      2.00000
     16     -14.6303      2.00000
     17     -14.4553      2.00000
     18     -14.4307      2.00000
     19     -14.4268      2.00000
     20     -14.3882      2.00000
     21     -14.3732      2.00000
     22     -14.3270      2.00000
     23     -14.2981      2.00000
     24     -14.1970      2.00000
     25     -14.1041      2.00000
     26     -14.0714      2.00000
     27     -13.4581      2.00000
     28     -13.3505      2.00000
     29     -13.3075      2.00000
     30     -13.2866      2.00000
     31      -3.8909      2.00000
     32      -3.8177      2.00000
     33      -3.7902      2.00000
     34      -3.7055      2.00000
     35      -3.6084      2.00000
     36      -3.3133      2.00000
     37      -2.9072      2.00000
     38      -2.6910      2.00000
     39      -2.4329      2.00000
     40      -2.3241      2.00000
     41      -2.1398      2.00000
     42      -2.0575      2.00000
     43      -1.9796      2.00000
     44      -1.9136      2.00000
     45      -1.7836      2.00000
     46      -1.6799      2.00000
     47      -1.4208      2.00000
     48      -1.3240      2.00000
     49      -1.2916      2.00000
     50      -1.2276      2.00000
     51      -1.1404      2.00000
     52      -1.0539      2.00000
     53      -0.9478      2.00000
     54      -0.8958      2.00000
     55      -0.8212      2.00000
     56      -0.6092      2.00000
     57      -0.5460      2.00000
     58      -0.4813      2.00000
     59      -0.4122      2.00000
     60      -0.2861      2.00000
     61      -0.2138      2.00000
     62      -0.1343      2.00000
     63      -0.0427      2.00000
     64       0.0845      2.00000
     65       0.1638      2.00000
     66       0.2404      2.00000
     67       0.3403      2.00000
     68       0.3888      2.00000
     69       0.4670      2.00000
     70       0.4994      2.00000
     71       0.6351      2.00000
     72       0.7423      2.00000
     73       0.7969      2.00000
     74       0.9342      2.00000
     75       0.9487      2.00000
     76       1.0179      2.00000
     77       1.0572      2.00000
     78       1.1071      2.00000
     79       1.1781      2.00000
     80       1.2472      2.00000
     81       1.3772      2.00000
     82       1.4515      2.00000
     83       1.4827      2.00000
     84       1.5290      2.00000
     85       1.5471      2.00000
     86       1.6112      2.00000
     87       1.6903      2.00000
     88       1.7121      2.00000
     89       1.7942      2.00000
     90       1.8707      2.00000
     91       1.8972      2.00000
     92       1.9272      2.00000
     93       2.0199      2.00000
     94       2.1168      2.00000
     95       2.2049      2.00000
     96       2.2501      2.00000
     97       2.3248      2.00000
     98       2.5783      2.00000
     99       2.7517      2.00000
    100       2.7842      2.00000
    101       3.0156      2.00000
    102       3.0714      2.00000
    103       9.3079      0.00000
    104       9.3125      0.00000
    105       9.3712      0.00000
    106       9.3870      0.00000
    107       9.6281      0.00000
    108       9.6350      0.00000
    109       9.6802      0.00000
    110       9.7660      0.00000
    111      10.0236      0.00000
    112      10.1489      0.00000
    113      10.3721      0.00000
    114      10.4616      0.00000
    115      10.7487      0.00000
    116      10.8201      0.00000
    117      10.9541      0.00000
    118      10.9937      0.00000
    119      11.1833      0.00000
    120      11.4120      0.00000
    121      11.5307      0.00000
    122      11.6486      0.00000
    123      11.7273      0.00000
    124      11.8330      0.00000
    125      11.8572      0.00000
    126      11.9362      0.00000
    127      12.1871      0.00000
    128      12.2790      0.00000

 k-point    27 :      -0.4375   -0.4375    0.2500
  band No.  band energies     occupation 
      1     -16.8616      2.00000
      2     -16.8615      2.00000
      3     -16.7901      2.00000
      4     -16.7901      2.00000
      5     -16.7649      2.00000
      6     -16.7649      2.00000
      7     -15.6288      2.00000
      8     -15.6209      2.00000
      9     -15.5141      2.00000
     10     -15.5064      2.00000
     11     -15.0733      2.00000
     12     -15.0722      2.00000
     13     -14.8174      2.00000
     14     -14.7954      2.00000
     15     -14.6827      2.00000
     16     -14.6560      2.00000
     17     -14.4812      2.00000
     18     -14.4506      2.00000
     19     -14.4315      2.00000
     20     -14.3940      2.00000
     21     -14.3468      2.00000
     22     -14.3327      2.00000
     23     -14.2358      2.00000
     24     -14.2255      2.00000
     25     -14.1014      2.00000
     26     -14.0925      2.00000
     27     -13.4583      2.00000
     28     -13.4558      2.00000
     29     -13.2905      2.00000
     30     -13.2879      2.00000
     31      -3.8285      2.00000
     32      -3.7610      2.00000
     33      -3.7476      2.00000
     34      -3.6738      2.00000
     35      -3.3229      2.00000
     36      -3.3201      2.00000
     37      -2.6357      2.00000
     38      -2.6071      2.00000
     39      -2.4913      2.00000
     40      -2.4652      2.00000
     41      -2.0845      2.00000
     42      -2.0570      2.00000
     43      -1.9714      2.00000
     44      -1.9241      2.00000
     45      -1.8039      2.00000
     46      -1.7917      2.00000
     47      -1.3761      2.00000
     48      -1.3444      2.00000
     49      -1.2423      2.00000
     50      -1.2362      2.00000
     51      -1.1531      2.00000
     52      -1.1058      2.00000
     53      -0.9836      2.00000
     54      -0.9338      2.00000
     55      -0.8085      2.00000
     56      -0.7922      2.00000
     57      -0.6086      2.00000
     58      -0.5970      2.00000
     59      -0.4988      2.00000
     60      -0.4740      2.00000
     61      -0.2061      2.00000
     62      -0.2025      2.00000
     63      -0.0618      2.00000
     64       0.0177      2.00000
     65       0.1458      2.00000
     66       0.1624      2.00000
     67       0.3507      2.00000
     68       0.3681      2.00000
     69       0.4250      2.00000
     70       0.5019      2.00000
     71       0.7694      2.00000
     72       0.7858      2.00000
     73       0.8865      2.00000
     74       0.9306      2.00000
     75       0.9429      2.00000
     76       1.0035      2.00000
     77       1.0791      2.00000
     78       1.2036      2.00000
     79       1.2492      2.00000
     80       1.2541      2.00000
     81       1.3612      2.00000
     82       1.4635      2.00000
     83       1.5136      2.00000
     84       1.5636      2.00000
     85       1.6227      2.00000
     86       1.6254      2.00000
     87       1.7223      2.00000
     88       1.7525      2.00000
     89       1.8192      2.00000
     90       1.9006      2.00000
     91       1.9357      2.00000
     92       1.9881      2.00000
     93       2.1179      2.00000
     94       2.1231      2.00000
     95       2.2204      2.00000
     96       2.2409      2.00000
     97       2.2765      2.00000
     98       2.2862      2.00000
     99       2.7493      2.00000
    100       2.7661      2.00000
    101       2.9983      2.00000
    102       3.0271      2.00000
    103       9.3015      0.00000
    104       9.3069      0.00000
    105       9.3828      0.00000
    106       9.3839      0.00000
    107       9.7073      0.00000
    108       9.7128      0.00000
    109       9.8915      0.00000
    110       9.9159      0.00000
    111      10.1836      0.00000
    112      10.2375      0.00000
    113      10.2989      0.00000
    114      10.3552      0.00000
    115      10.7057      0.00000
    116      10.7425      0.00000
    117      10.9640      0.00000
    118      11.0608      0.00000
    119      11.1920      0.00000
    120      11.2560      0.00000
    121      11.5863      0.00000
    122      11.6103      0.00000
    123      11.7144      0.00000
    124      11.7407      0.00000
    125      11.8383      0.00000
    126      11.8927      0.00000
    127      12.0638      0.00000
    128      12.1642      0.00000

 k-point    28 :      -0.3125   -0.4375    0.2500
  band No.  band energies     occupation 
      1     -16.8473      2.00000
      2     -16.8450      2.00000
      3     -16.8134      2.00000
      4     -16.8097      2.00000
      5     -16.7644      2.00000
      6     -16.7628      2.00000
      7     -15.5866      2.00000
      8     -15.5712      2.00000
      9     -15.5381      2.00000
     10     -15.5185      2.00000
     11     -15.0484      2.00000
     12     -15.0341      2.00000
     13     -14.7880      2.00000
     14     -14.7808      2.00000
     15     -14.7359      2.00000
     16     -14.7121      2.00000
     17     -14.5134      2.00000
     18     -14.4889      2.00000
     19     -14.4322      2.00000
     20     -14.3838      2.00000
     21     -14.3343      2.00000
     22     -14.3116      2.00000
     23     -14.2812      2.00000
     24     -14.2723      2.00000
     25     -14.0820      2.00000
     26     -14.0768      2.00000
     27     -13.4599      2.00000
     28     -13.4338      2.00000
     29     -13.2885      2.00000
     30     -13.2871      2.00000
     31      -3.7803      2.00000
     32      -3.7305      2.00000
     33      -3.6506      2.00000
     34      -3.6104      2.00000
     35      -3.3881      2.00000
     36      -3.3224      2.00000
     37      -2.6924      2.00000
     38      -2.6452      2.00000
     39      -2.5240      2.00000
     40      -2.4360      2.00000
     41      -2.1254      2.00000
     42      -2.0918      2.00000
     43      -2.0267      2.00000
     44      -1.9399      2.00000
     45      -1.8685      2.00000
     46      -1.8400      2.00000
     47      -1.3563      2.00000
     48      -1.3380      2.00000
     49      -1.2725      2.00000
     50      -1.2285      2.00000
     51      -1.1603      2.00000
     52      -1.0807      2.00000
     53      -0.9019      2.00000
     54      -0.8164      2.00000
     55      -0.7490      2.00000
     56      -0.7077      2.00000
     57      -0.6239      2.00000
     58      -0.5456      2.00000
     59      -0.5317      2.00000
     60      -0.4290      2.00000
     61      -0.3012      2.00000
     62      -0.2552      2.00000
     63      -0.1390      2.00000
     64       0.0213      2.00000
     65       0.1219      2.00000
     66       0.1708      2.00000
     67       0.3313      2.00000
     68       0.3836      2.00000
     69       0.5109      2.00000
     70       0.6088      2.00000
     71       0.7050      2.00000
     72       0.7836      2.00000
     73       0.8391      2.00000
     74       0.8751      2.00000
     75       0.9318      2.00000
     76       1.0660      2.00000
     77       1.1257      2.00000
     78       1.1933      2.00000
     79       1.2727      2.00000
     80       1.3161      2.00000
     81       1.3401      2.00000
     82       1.3933      2.00000
     83       1.4342      2.00000
     84       1.5009      2.00000
     85       1.5214      2.00000
     86       1.5866      2.00000
     87       1.7171      2.00000
     88       1.8095      2.00000
     89       1.8642      2.00000
     90       1.9386      2.00000
     91       1.9645      2.00000
     92       2.0000      2.00000
     93       2.0501      2.00000
     94       2.1391      2.00000
     95       2.1979      2.00000
     96       2.2534      2.00000
     97       2.3356      2.00000
     98       2.3847      2.00000
     99       2.7666      2.00000
    100       2.8164      2.00000
    101       2.9608      2.00000
    102       3.0127      2.00000
    103       9.3155      0.00000
    104       9.3418      0.00000
    105       9.3871      0.00000
    106       9.4174      0.00000
    107       9.6234      0.00000
    108       9.6394      0.00000
    109       9.7869      0.00000
    110       9.8245      0.00000
    111      10.0810      0.00000
    112      10.1072      0.00000
    113      10.3552      0.00000
    114      10.5311      0.00000
    115      10.8657      0.00000
    116      10.8940      0.00000
    117      11.0389      0.00000
    118      11.0747      0.00000
    119      11.1396      0.00000
    120      11.2612      0.00000
    121      11.5547      0.00000
    122      11.5716      0.00000
    123      11.6264      0.00000
    124      11.7180      0.00000
    125      11.8050      0.00000
    126      11.9454      0.00000
    127      11.9889      0.00000
    128      12.0743      0.00000

 k-point    29 :      -0.1875   -0.4375    0.2500
  band No.  band energies     occupation 
      1     -16.8584      2.00000
      2     -16.8579      2.00000
      3     -16.8012      2.00000
      4     -16.8004      2.00000
      5     -16.7649      2.00000
      6     -16.7635      2.00000
      7     -15.6128      2.00000
      8     -15.5902      2.00000
      9     -15.5230      2.00000
     10     -15.5000      2.00000
     11     -15.0578      2.00000
     12     -15.0137      2.00000
     13     -14.8130      2.00000
     14     -14.7855      2.00000
     15     -14.7241      2.00000
     16     -14.7048      2.00000
     17     -14.4950      2.00000
     18     -14.4646      2.00000
     19     -14.4325      2.00000
     20     -14.4075      2.00000
     21     -14.3670      2.00000
     22     -14.3192      2.00000
     23     -14.2878      2.00000
     24     -14.2478      2.00000
     25     -14.0871      2.00000
     26     -14.0700      2.00000
     27     -13.4591      2.00000
     28     -13.3939      2.00000
     29     -13.2926      2.00000
     30     -13.2885      2.00000
     31      -3.7915      2.00000
     32      -3.7306      2.00000
     33      -3.6749      2.00000
     34      -3.6290      2.00000
     35      -3.5032      2.00000
     36      -3.3219      2.00000
     37      -2.8338      2.00000
     38      -2.6227      2.00000
     39      -2.4987      2.00000
     40      -2.4394      2.00000
     41      -2.1358      2.00000
     42      -2.1111      2.00000
     43      -1.9872      2.00000
     44      -1.9705      2.00000
     45      -1.8264      2.00000
     46      -1.7755      2.00000
     47      -1.3496      2.00000
     48      -1.3151      2.00000
     49      -1.2617      2.00000
     50      -1.1640      2.00000
     51      -1.1206      2.00000
     52      -0.9843      2.00000
     53      -0.9029      2.00000
     54      -0.8300      2.00000
     55      -0.7749      2.00000
     56      -0.6351      2.00000
     57      -0.5971      2.00000
     58      -0.5091      2.00000
     59      -0.4712      2.00000
     60      -0.4027      2.00000
     61      -0.3197      2.00000
     62      -0.2187      2.00000
     63      -0.1301      2.00000
     64       0.0021      2.00000
     65       0.1125      2.00000
     66       0.1912      2.00000
     67       0.3377      2.00000
     68       0.3712      2.00000
     69       0.4697      2.00000
     70       0.5244      2.00000
     71       0.7026      2.00000
     72       0.7763      2.00000
     73       0.7951      2.00000
     74       0.8899      2.00000
     75       0.9562      2.00000
     76       1.0370      2.00000
     77       1.0816      2.00000
     78       1.1516      2.00000
     79       1.1915      2.00000
     80       1.2685      2.00000
     81       1.3675      2.00000
     82       1.3995      2.00000
     83       1.4782      2.00000
     84       1.5142      2.00000
     85       1.5469      2.00000
     86       1.6197      2.00000
     87       1.6492      2.00000
     88       1.8211      2.00000
     89       1.8810      2.00000
     90       1.9145      2.00000
     91       1.9453      2.00000
     92       1.9575      2.00000
     93       2.0019      2.00000
     94       2.1168      2.00000
     95       2.2049      2.00000
     96       2.2627      2.00000
     97       2.3071      2.00000
     98       2.4930      2.00000
     99       2.7746      2.00000
    100       2.7905      2.00000
    101       2.9910      2.00000
    102       3.0380      2.00000
    103       9.3154      0.00000
    104       9.3248      0.00000
    105       9.3797      0.00000
    106       9.4017      0.00000
    107       9.6109      0.00000
    108       9.6248      0.00000
    109       9.8598      0.00000
    110       9.9251      0.00000
    111      10.0533      0.00000
    112      10.0766      0.00000
    113      10.3898      0.00000
    114      10.5842      0.00000
    115      10.7882      0.00000
    116      10.8572      0.00000
    117      10.9486      0.00000
    118      11.0133      0.00000
    119      11.0653      0.00000
    120      11.2880      0.00000
    121      11.5628      0.00000
    122      11.5964      0.00000
    123      11.6426      0.00000
    124      11.6920      0.00000
    125      11.8393      0.00000
    126      11.9058      0.00000
    127      11.9913      0.00000
    128      12.0979      0.00000

 k-point    30 :      -0.0625   -0.4375    0.2500
  band No.  band energies     occupation 
      1     -16.8722      2.00000
      2     -16.8711      2.00000
      3     -16.7826      2.00000
      4     -16.7824      2.00000
      5     -16.7691      2.00000
      6     -16.7673      2.00000
      7     -15.6630      2.00000
      8     -15.6229      2.00000
      9     -15.5374      2.00000
     10     -15.4870      2.00000
     11     -15.0802      2.00000
     12     -15.0174      2.00000
     13     -14.8251      2.00000
     14     -14.7977      2.00000
     15     -14.6890      2.00000
     16     -14.6447      2.00000
     17     -14.4619      2.00000
     18     -14.4539      2.00000
     19     -14.4224      2.00000
     20     -14.4149      2.00000
     21     -14.3709      2.00000
     22     -14.3212      2.00000
     23     -14.2973      2.00000
     24     -14.2064      2.00000
     25     -14.1062      2.00000
     26     -14.0705      2.00000
     27     -13.4566      2.00000
     28     -13.3510      2.00000
     29     -13.3091      2.00000
     30     -13.2901      2.00000
     31      -3.8341      2.00000
     32      -3.8047      2.00000
     33      -3.7434      2.00000
     34      -3.6686      2.00000
     35      -3.6157      2.00000
     36      -3.3178      2.00000
     37      -2.9104      2.00000
     38      -2.6111      2.00000
     39      -2.5106      2.00000
     40      -2.3949      2.00000
     41      -2.1517      2.00000
     42      -2.0636      2.00000
     43      -1.9678      2.00000
     44      -1.8971      2.00000
     45      -1.7819      2.00000
     46      -1.6712      2.00000
     47      -1.3797      2.00000
     48      -1.2859      2.00000
     49      -1.2393      2.00000
     50      -1.1294      2.00000
     51      -1.1083      2.00000
     52      -1.0015      2.00000
     53      -0.9140      2.00000
     54      -0.8699      2.00000
     55      -0.8238      2.00000
     56      -0.6132      2.00000
     57      -0.5622      2.00000
     58      -0.5040      2.00000
     59      -0.4386      2.00000
     60      -0.3380      2.00000
     61      -0.2395      2.00000
     62      -0.1522      2.00000
     63      -0.0325      2.00000
     64       0.0070      2.00000
     65       0.1319      2.00000
     66       0.1858      2.00000
     67       0.3394      2.00000
     68       0.3790      2.00000
     69       0.4378      2.00000
     70       0.4495      2.00000
     71       0.6349      2.00000
     72       0.7307      2.00000
     73       0.7918      2.00000
     74       0.8418      2.00000
     75       0.9150      2.00000
     76       1.0078      2.00000
     77       1.0708      2.00000
     78       1.0895      2.00000
     79       1.1858      2.00000
     80       1.2355      2.00000
     81       1.3826      2.00000
     82       1.4710      2.00000
     83       1.5304      2.00000
     84       1.5652      2.00000
     85       1.5960      2.00000
     86       1.6095      2.00000
     87       1.7016      2.00000
     88       1.7509      2.00000
     89       1.8100      2.00000
     90       1.8703      2.00000
     91       1.8868      2.00000
     92       1.9403      2.00000
     93       2.0197      2.00000
     94       2.1041      2.00000
     95       2.1981      2.00000
     96       2.2267      2.00000
     97       2.2965      2.00000
     98       2.5531      2.00000
     99       2.7420      2.00000
    100       2.7667      2.00000
    101       3.0348      2.00000
    102       3.0705      2.00000
    103       9.2913      0.00000
    104       9.3129      0.00000
    105       9.3660      0.00000
    106       9.3834      0.00000
    107       9.6388      0.00000
    108       9.6434      0.00000
    109       9.9304      0.00000
    110      10.0193      0.00000
    111      10.1486      0.00000
    112      10.1807      0.00000
    113      10.2644      0.00000
    114      10.4074      0.00000
    115      10.6091      0.00000
    116      10.7972      0.00000
    117      10.9048      0.00000
    118      11.0203      0.00000
    119      11.1039      0.00000
    120      11.3662      0.00000
    121      11.4549      0.00000
    122      11.5997      0.00000
    123      11.6927      0.00000
    124      11.7377      0.00000
    125      11.8005      0.00000
    126      11.9701      0.00000
    127      12.1681      0.00000
    128      12.3044      0.00000

 k-point    31 :      -0.3125   -0.3125    0.2500
  band No.  band energies     occupation 
      1     -16.8417      2.00000
      2     -16.8412      2.00000
      3     -16.8229      2.00000
      4     -16.8229      2.00000
      5     -16.7600      2.00000
      6     -16.7599      2.00000
      7     -15.5604      2.00000
      8     -15.5427      2.00000
      9     -15.5254      2.00000
     10     -15.5100      2.00000
     11     -15.0261      2.00000
     12     -15.0217      2.00000
     13     -14.7959      2.00000
     14     -14.7849      2.00000
     15     -14.7669      2.00000
     16     -14.7526      2.00000
     17     -14.5275      2.00000
     18     -14.4917      2.00000
     19     -14.4252      2.00000
     20     -14.3671      2.00000
     21     -14.3613      2.00000
     22     -14.3543      2.00000
     23     -14.2916      2.00000
     24     -14.2713      2.00000
     25     -14.0732      2.00000
     26     -14.0732      2.00000
     27     -13.4356      2.00000
     28     -13.4343      2.00000
     29     -13.2887      2.00000
     30     -13.2884      2.00000
     31      -3.7134      2.00000
     32      -3.7047      2.00000
     33      -3.6084      2.00000
     34      -3.5891      2.00000
     35      -3.3815      2.00000
     36      -3.3801      2.00000
     37      -2.7084      2.00000
     38      -2.6212      2.00000
     39      -2.5717      2.00000
     40      -2.5666      2.00000
     41      -2.1583      2.00000
     42      -2.0728      2.00000
     43      -2.0274      2.00000
     44      -1.9558      2.00000
     45      -1.8754      2.00000
     46      -1.8620      2.00000
     47      -1.3644      2.00000
     48      -1.3165      2.00000
     49      -1.2422      2.00000
     50      -1.1582      2.00000
     51      -1.1283      2.00000
     52      -1.0387      2.00000
     53      -0.7738      2.00000
     54      -0.7702      2.00000
     55      -0.7284      2.00000
     56      -0.6544      2.00000
     57      -0.6269      2.00000
     58      -0.5340      2.00000
     59      -0.5063      2.00000
     60      -0.4483      2.00000
     61      -0.3229      2.00000
     62      -0.3041      2.00000
     63      -0.1811      2.00000
     64      -0.0734      2.00000
     65       0.1192      2.00000
     66       0.1442      2.00000
     67       0.3177      2.00000
     68       0.3493      2.00000
     69       0.5916      2.00000
     70       0.6219      2.00000
     71       0.7119      2.00000
     72       0.7268      2.00000
     73       0.8065      2.00000
     74       0.8415      2.00000
     75       0.9660      2.00000
     76       1.0545      2.00000
     77       1.1645      2.00000
     78       1.1802      2.00000
     79       1.1992      2.00000
     80       1.3105      2.00000
     81       1.3133      2.00000
     82       1.3827      2.00000
     83       1.4405      2.00000
     84       1.4883      2.00000
     85       1.5178      2.00000
     86       1.6027      2.00000
     87       1.6973      2.00000
     88       1.8738      2.00000
     89       1.9193      2.00000
     90       1.9461      2.00000
     91       1.9689      2.00000
     92       2.0008      2.00000
     93       2.0194      2.00000
     94       2.1070      2.00000
     95       2.1832      2.00000
     96       2.2274      2.00000
     97       2.3857      2.00000
     98       2.4098      2.00000
     99       2.7821      2.00000
    100       2.7904      2.00000
    101       2.9856      2.00000
    102       3.0011      2.00000
    103       9.3491      0.00000
    104       9.3514      0.00000
    105       9.3968      0.00000
    106       9.4017      0.00000
    107       9.5816      0.00000
    108       9.5923      0.00000
    109       9.8609      0.00000
    110       9.9185      0.00000
    111       9.9311      0.00000
    112       9.9395      0.00000
    113      10.6739      0.00000
    114      10.7797      0.00000
    115      10.8082      0.00000
    116      10.8961      0.00000
    117      10.9455      0.00000
    118      11.0192      0.00000
    119      11.1162      0.00000
    120      11.2282      0.00000
    121      11.4853      0.00000
    122      11.5409      0.00000
    123      11.5606      0.00000
    124      11.5772      0.00000
    125      11.8071      0.00000
    126      11.8873      0.00000
    127      11.9354      0.00000
    128      12.0775      0.00000

 k-point    32 :      -0.1875   -0.3125    0.2500
  band No.  band energies     occupation 
      1     -16.8572      2.00000
      2     -16.8564      2.00000
      3     -16.7992      2.00000
      4     -16.7988      2.00000
      5     -16.7693      2.00000
      6     -16.7685      2.00000
      7     -15.6392      2.00000
      8     -15.5945      2.00000
      9     -15.5737      2.00000
     10     -15.5218      2.00000
     11     -15.0481      2.00000
     12     -15.0180      2.00000
     13     -14.7834      2.00000
     14     -14.7676      2.00000
     15     -14.7153      2.00000
     16     -14.6784      2.00000
     17     -14.4799      2.00000
     18     -14.4543      2.00000
     19     -14.4435      2.00000
     20     -14.3889      2.00000
     21     -14.3534      2.00000
     22     -14.3230      2.00000
     23     -14.2920      2.00000
     24     -14.2585      2.00000
     25     -14.0837      2.00000
     26     -14.0715      2.00000
     27     -13.4329      2.00000
     28     -13.3932      2.00000
     29     -13.2917      2.00000
     30     -13.2879      2.00000
     31      -3.7947      2.00000
     32      -3.7757      2.00000
     33      -3.7190      2.00000
     34      -3.6760      2.00000
     35      -3.5075      2.00000
     36      -3.3857      2.00000
     37      -2.8483      2.00000
     38      -2.6804      2.00000
     39      -2.4822      2.00000
     40      -2.4031      2.00000
     41      -2.1191      2.00000
     42      -2.1114      2.00000
     43      -2.0022      2.00000
     44      -1.9657      2.00000
     45      -1.8675      2.00000
     46      -1.8002      2.00000
     47      -1.3592      2.00000
     48      -1.3178      2.00000
     49      -1.2416      2.00000
     50      -1.1509      2.00000
     51      -1.0840      2.00000
     52      -0.9955      2.00000
     53      -0.9115      2.00000
     54      -0.8659      2.00000
     55      -0.7592      2.00000
     56      -0.6061      2.00000
     57      -0.5353      2.00000
     58      -0.5077      2.00000
     59      -0.4276      2.00000
     60      -0.3833      2.00000
     61      -0.2988      2.00000
     62      -0.2064      2.00000
     63      -0.1189      2.00000
     64      -0.0600      2.00000
     65       0.1668      2.00000
     66       0.2117      2.00000
     67       0.3592      2.00000
     68       0.3818      2.00000
     69       0.4992      2.00000
     70       0.5559      2.00000
     71       0.6715      2.00000
     72       0.7055      2.00000
     73       0.8304      2.00000
     74       0.8997      2.00000
     75       1.0173      2.00000
     76       1.0683      2.00000
     77       1.1042      2.00000
     78       1.1549      2.00000
     79       1.1991      2.00000
     80       1.2482      2.00000
     81       1.3496      2.00000
     82       1.4064      2.00000
     83       1.4602      2.00000
     84       1.4905      2.00000
     85       1.5308      2.00000
     86       1.5979      2.00000
     87       1.6561      2.00000
     88       1.8102      2.00000
     89       1.8443      2.00000
     90       1.9224      2.00000
     91       1.9399      2.00000
     92       1.9819      2.00000
     93       2.0140      2.00000
     94       2.0979      2.00000
     95       2.1709      2.00000
     96       2.2416      2.00000
     97       2.3532      2.00000
     98       2.4955      2.00000
     99       2.7501      2.00000
    100       2.7676      2.00000
    101       3.0328      2.00000
    102       3.0457      2.00000
    103       9.3026      0.00000
    104       9.3196      0.00000
    105       9.4073      0.00000
    106       9.4266      0.00000
    107       9.6066      0.00000
    108       9.6135      0.00000
    109       9.6562      0.00000
    110       9.7755      0.00000
    111      10.0935      0.00000
    112      10.1151      0.00000
    113      10.2523      0.00000
    114      10.4383      0.00000
    115      10.8385      0.00000
    116      11.0030      0.00000
    117      11.0463      0.00000
    118      11.0900      0.00000
    119      11.1300      0.00000
    120      11.2999      0.00000
    121      11.5670      0.00000
    122      11.5875      0.00000
    123      11.6495      0.00000
    124      11.6881      0.00000
    125      11.8519      0.00000
    126      11.8908      0.00000
    127      12.0108      0.00000
    128      12.1241      0.00000

 k-point    33 :      -0.0625   -0.3125    0.2500
  band No.  band energies     occupation 
      1     -16.8552      2.00000
      2     -16.8529      2.00000
      3     -16.7945      2.00000
      4     -16.7919      2.00000
      5     -16.7758      2.00000
      6     -16.7752      2.00000
      7     -15.7325      2.00000
      8     -15.6754      2.00000
      9     -15.6483      2.00000
     10     -15.5799      2.00000
     11     -15.0785      2.00000
     12     -15.0343      2.00000
     13     -14.7255      2.00000
     14     -14.7156      2.00000
     15     -14.6326      2.00000
     16     -14.5895      2.00000
     17     -14.4355      2.00000
     18     -14.4242      2.00000
     19     -14.4105      2.00000
     20     -14.3730      2.00000
     21     -14.3465      2.00000
     22     -14.3228      2.00000
     23     -14.3055      2.00000
     24     -14.2112      2.00000
     25     -14.0951      2.00000
     26     -14.0715      2.00000
     27     -13.4320      2.00000
     28     -13.3501      2.00000
     29     -13.3046      2.00000
     30     -13.2836      2.00000
     31      -3.9309      2.00000
     32      -3.9060      2.00000
     33      -3.8266      2.00000
     34      -3.8016      2.00000
     35      -3.5825      2.00000
     36      -3.3638      2.00000
     37      -2.9147      2.00000
     38      -2.7660      2.00000
     39      -2.3880      2.00000
     40      -2.2315      2.00000
     41      -2.1152      2.00000
     42      -2.0820      2.00000
     43      -1.9892      2.00000
     44      -1.9586      2.00000
     45      -1.8331      2.00000
     46      -1.7145      2.00000
     47      -1.4766      2.00000
     48      -1.4197      2.00000
     49      -1.3427      2.00000
     50      -1.2644      2.00000
     51      -1.1795      2.00000
     52      -1.0945      2.00000
     53      -1.0379      2.00000
     54      -0.9094      2.00000
     55      -0.8084      2.00000
     56      -0.5749      2.00000
     57      -0.5146      2.00000
     58      -0.3607      2.00000
     59      -0.3184      2.00000
     60      -0.2270      2.00000
     61      -0.2109      2.00000
     62      -0.0975      2.00000
     63       0.0219      2.00000
     64       0.0503      2.00000
     65       0.1724      2.00000
     66       0.2467      2.00000
     67       0.3457      2.00000
     68       0.4975      2.00000
     69       0.5297      2.00000
     70       0.5718      2.00000
     71       0.6912      2.00000
     72       0.7082      2.00000
     73       0.8520      2.00000
     74       0.9357      2.00000
     75       0.9739      2.00000
     76       1.0471      2.00000
     77       1.1002      2.00000
     78       1.1653      2.00000
     79       1.2018      2.00000
     80       1.2419      2.00000
     81       1.3453      2.00000
     82       1.4144      2.00000
     83       1.4479      2.00000
     84       1.4729      2.00000
     85       1.5257      2.00000
     86       1.5926      2.00000
     87       1.6351      2.00000
     88       1.7205      2.00000
     89       1.7839      2.00000
     90       1.8559      2.00000
     91       1.9018      2.00000
     92       1.9946      2.00000
     93       2.0209      2.00000
     94       2.1216      2.00000
     95       2.1778      2.00000
     96       2.2878      2.00000
     97       2.3448      2.00000
     98       2.6082      2.00000
     99       2.7331      2.00000
    100       2.7627      2.00000
    101       3.0383      2.00000
    102       3.0707      2.00000
    103       9.1705      0.00000
    104       9.3125      0.00000
    105       9.3433      0.00000
    106       9.3985      0.00000
    107       9.4397      0.00000
    108       9.5071      0.00000
    109       9.6582      0.00000
    110       9.6768      0.00000
    111       9.7396      0.00000
    112      10.1100      0.00000
    113      10.4325      0.00000
    114      10.5205      0.00000
    115      10.8298      0.00000
    116      10.8757      0.00000
    117      11.0187      0.00000
    118      11.1682      0.00000
    119      11.2606      0.00000
    120      11.3236      0.00000
    121      11.5934      0.00000
    122      11.7120      0.00000
    123      11.7709      0.00000
    124      11.8343      0.00000
    125      11.9599      0.00000
    126      12.0305      0.00000
    127      12.1842      0.00000
    128      12.2692      0.00000

 k-point    34 :      -0.1875   -0.1875    0.2500
  band No.  band energies     occupation 
      1     -16.8421      2.00000
      2     -16.8408      2.00000
      3     -16.8057      2.00000
      4     -16.8044      2.00000
      5     -16.7772      2.00000
      6     -16.7771      2.00000
      7     -15.7484      2.00000
      8     -15.7011      2.00000
      9     -15.6595      2.00000
     10     -15.6032      2.00000
     11     -15.0616      2.00000
     12     -15.0601      2.00000
     13     -14.6873      2.00000
     14     -14.6846      2.00000
     15     -14.6013      2.00000
     16     -14.6007      2.00000
     17     -14.4472      2.00000
     18     -14.4276      2.00000
     19     -14.4001      2.00000
     20     -14.3675      2.00000
     21     -14.3334      2.00000
     22     -14.3146      2.00000
     23     -14.2819      2.00000
     24     -14.2519      2.00000
     25     -14.0808      2.00000
     26     -14.0751      2.00000
     27     -13.3926      2.00000
     28     -13.3895      2.00000
     29     -13.2877      2.00000
     30     -13.2868      2.00000
     31      -3.9386      2.00000
     32      -3.9173      2.00000
     33      -3.8452      2.00000
     34      -3.8393      2.00000
     35      -3.4724      2.00000
     36      -3.4704      2.00000
     37      -2.8883      2.00000
     38      -2.8236      2.00000
     39      -2.2924      2.00000
     40      -2.2751      2.00000
     41      -2.1063      2.00000
     42      -2.0759      2.00000
     43      -2.0409      2.00000
     44      -1.9285      2.00000
     45      -1.8694      2.00000
     46      -1.8643      2.00000
     47      -1.4864      2.00000
     48      -1.4499      2.00000
     49      -1.3182      2.00000
     50      -1.2535      2.00000
     51      -1.2025      2.00000
     52      -1.1950      2.00000
     53      -0.9786      2.00000
     54      -0.9347      2.00000
     55      -0.7379      2.00000
     56      -0.7216      2.00000
     57      -0.5030      2.00000
     58      -0.3422      2.00000
     59      -0.2290      2.00000
     60      -0.1722      2.00000
     61      -0.1502      2.00000
     62      -0.1140      2.00000
     63      -0.0165      2.00000
     64       0.0226      2.00000
     65       0.1992      2.00000
     66       0.2459      2.00000
     67       0.3708      2.00000
     68       0.5027      2.00000
     69       0.5440      2.00000
     70       0.6151      2.00000
     71       0.6603      2.00000
     72       0.7540      2.00000
     73       0.9346      2.00000
     74       0.9375      2.00000
     75       1.0448      2.00000
     76       1.0747      2.00000
     77       1.1521      2.00000
     78       1.2064      2.00000
     79       1.2165      2.00000
     80       1.2638      2.00000
     81       1.3179      2.00000
     82       1.3443      2.00000
     83       1.3753      2.00000
     84       1.4722      2.00000
     85       1.5029      2.00000
     86       1.5365      2.00000
     87       1.6700      2.00000
     88       1.7050      2.00000
     89       1.7534      2.00000
     90       1.8670      2.00000
     91       1.9667      2.00000
     92       2.0013      2.00000
     93       2.0723      2.00000
     94       2.1008      2.00000
     95       2.1930      2.00000
     96       2.2517      2.00000
     97       2.4749      2.00000
     98       2.4834      2.00000
     99       2.7488      2.00000
    100       2.7626      2.00000
    101       3.0528      2.00000
    102       3.0592      2.00000
    103       9.0163      0.00000
    104       9.2950      0.00000
    105       9.3416      0.00000
    106       9.3426      0.00000
    107       9.4705      0.00000
    108       9.4788      0.00000
    109       9.5973      0.00000
    110       9.6330      0.00000
    111       9.6996      0.00000
    112      10.0836      0.00000
    113      10.4353      0.00000
    114      10.4524      0.00000
    115      10.8939      0.00000
    116      10.9420      0.00000
    117      11.1458      0.00000
    118      11.1689      0.00000
    119      11.2985      0.00000
    120      11.3661      0.00000
    121      11.5675      0.00000
    122      11.6024      0.00000
    123      11.7555      0.00000
    124      11.8291      0.00000
    125      12.0547      0.00000
    126      12.0804      0.00000
    127      12.2191      0.00000
    128      12.2210      0.00000

 k-point    35 :      -0.0625   -0.1875    0.2500
  band No.  band energies     occupation 
      1     -16.8397      2.00000
      2     -16.8348      2.00000
      3     -16.8137      2.00000
      4     -16.8088      2.00000
      5     -16.7684      2.00000
      6     -16.7681      2.00000
      7     -15.8940      2.00000
      8     -15.8150      2.00000
      9     -15.7402      2.00000
     10     -15.6319      2.00000
     11     -15.1264      2.00000
     12     -15.0919      2.00000
     13     -14.5899      2.00000
     14     -14.5841      2.00000
     15     -14.5061      2.00000
     16     -14.4806      2.00000
     17     -14.4262      2.00000
     18     -14.3974      2.00000
     19     -14.3877      2.00000
     20     -14.3493      2.00000
     21     -14.3265      2.00000
     22     -14.2994      2.00000
     23     -14.2568      2.00000
     24     -14.2062      2.00000
     25     -14.0826      2.00000
     26     -14.0740      2.00000
     27     -13.3911      2.00000
     28     -13.3505      2.00000
     29     -13.2958      2.00000
     30     -13.2800      2.00000
     31      -4.1022      2.00000
     32      -4.0472      2.00000
     33      -3.9860      2.00000
     34      -3.9566      2.00000
     35      -3.5042      2.00000
     36      -3.4183      2.00000
     37      -2.9233      2.00000
     38      -2.8689      2.00000
     39      -2.2217      2.00000
     40      -2.1297      2.00000
     41      -2.0810      2.00000
     42      -2.0470      2.00000
     43      -2.0279      2.00000
     44      -1.9819      2.00000
     45      -1.8663      2.00000
     46      -1.8340      2.00000
     47      -1.6998      2.00000
     48      -1.6659      2.00000
     49      -1.4974      2.00000
     50      -1.4282      2.00000
     51      -1.3931      2.00000
     52      -1.3383      2.00000
     53      -1.0933      2.00000
     54      -0.9466      2.00000
     55      -0.8165      2.00000
     56      -0.6418      2.00000
     57      -0.5033      2.00000
     58      -0.2343      2.00000
     59      -0.1344      2.00000
     60      -0.0653      2.00000
     61       0.0073      2.00000
     62       0.0728      2.00000
     63       0.1497      2.00000
     64       0.1986      2.00000
     65       0.2486      2.00000
     66       0.2890      2.00000
     67       0.3574      2.00000
     68       0.5469      2.00000
     69       0.6295      2.00000
     70       0.6823      2.00000
     71       0.7073      2.00000
     72       0.8084      2.00000
     73       0.9483      2.00000
     74       1.0027      2.00000
     75       1.0227      2.00000
     76       1.0660      2.00000
     77       1.1543      2.00000
     78       1.1864      2.00000
     79       1.1988      2.00000
     80       1.2445      2.00000
     81       1.2778      2.00000
     82       1.3382      2.00000
     83       1.3400      2.00000
     84       1.4527      2.00000
     85       1.4639      2.00000
     86       1.5510      2.00000
     87       1.6225      2.00000
     88       1.6618      2.00000
     89       1.7489      2.00000
     90       1.7953      2.00000
     91       1.9876      2.00000
     92       2.0182      2.00000
     93       2.1449      2.00000
     94       2.2283      2.00000
     95       2.2790      2.00000
     96       2.3967      2.00000
     97       2.4778      2.00000
     98       2.6260      2.00000
     99       2.7389      2.00000
    100       2.8086      2.00000
    101       3.0094      2.00000
    102       3.0446      2.00000
    103       8.4223      0.00000
    104       8.8077      0.00000
    105       9.1665      0.00000
    106       9.4045      0.00000
    107       9.4777      0.00000
    108       9.5012      0.00000
    109       9.5235      0.00000
    110       9.6796      0.00000
    111       9.6878      0.00000
    112       9.8718      0.00000
    113      10.6024      0.00000
    114      10.6499      0.00000
    115      10.7606      0.00000
    116      10.8029      0.00000
    117      11.1066      0.00000
    118      11.2213      0.00000
    119      11.4291      0.00000
    120      11.5524      0.00000
    121      11.6484      0.00000
    122      11.7036      0.00000
    123      11.8286      0.00000
    124      11.9081      0.00000
    125      11.9944      0.00000
    126      12.1395      0.00000
    127      12.1750      0.00000
    128      12.3100      0.00000

 k-point    36 :      -0.0625   -0.0625    0.2500
  band No.  band energies     occupation 
      1     -16.8704      2.00000
      2     -16.8670      2.00000
      3     -16.7723      2.00000
      4     -16.7718      2.00000
      5     -16.7619      2.00000
      6     -16.7619      2.00000
      7     -16.0259      2.00000
      8     -15.9481      2.00000
      9     -15.7792      2.00000
     10     -15.6536      2.00000
     11     -15.1852      2.00000
     12     -15.1232      2.00000
     13     -14.4951      2.00000
     14     -14.4942      2.00000
     15     -14.4420      2.00000
     16     -14.4363      2.00000
     17     -14.3961      2.00000
     18     -14.3858      2.00000
     19     -14.3456      2.00000
     20     -14.3452      2.00000
     21     -14.2745      2.00000
     22     -14.2633      2.00000
     23     -14.2046      2.00000
     24     -14.1959      2.00000
     25     -14.0845      2.00000
     26     -14.0793      2.00000
     27     -13.3538      2.00000
     28     -13.3512      2.00000
     29     -13.2881      2.00000
     30     -13.2872      2.00000
     31      -4.2268      2.00000
     32      -4.1641      2.00000
     33      -4.0976      2.00000
     34      -4.0514      2.00000
     35      -3.4420      2.00000
     36      -3.4418      2.00000
     37      -2.8952      2.00000
     38      -2.8674      2.00000
     39      -2.1838      2.00000
     40      -2.1747      2.00000
     41      -2.0787      2.00000
     42      -2.0737      2.00000
     43      -2.0228      2.00000
     44      -2.0043      2.00000
     45      -1.9748      2.00000
     46      -1.9714      2.00000
     47      -1.8042      2.00000
     48      -1.7642      2.00000
     49      -1.6141      2.00000
     50      -1.6112      2.00000
     51      -1.4080      2.00000
     52      -1.4006      2.00000
     53      -1.1702      2.00000
     54      -0.9237      2.00000
     55      -0.8174      2.00000
     56      -0.7873      2.00000
     57      -0.3897      2.00000
     58      -0.2299      2.00000
     59      -0.1393      2.00000
     60      -0.0514      2.00000
     61       0.0390      2.00000
     62       0.0672      2.00000
     63       0.1902      2.00000
     64       0.3534      2.00000
     65       0.4299      2.00000
     66       0.4802      2.00000
     67       0.4978      2.00000
     68       0.5681      2.00000
     69       0.6848      2.00000
     70       0.7272      2.00000
     71       0.7664      2.00000
     72       0.8318      2.00000
     73       0.8995      2.00000
     74       0.9211      2.00000
     75       0.9619      2.00000
     76       1.0193      2.00000
     77       1.1223      2.00000
     78       1.1802      2.00000
     79       1.2136      2.00000
     80       1.2605      2.00000
     81       1.2911      2.00000
     82       1.3047      2.00000
     83       1.3822      2.00000
     84       1.4145      2.00000
     85       1.5199      2.00000
     86       1.5816      2.00000
     87       1.6532      2.00000
     88       1.6698      2.00000
     89       1.7615      2.00000
     90       1.7718      2.00000
     91       1.9641      2.00000
     92       2.0285      2.00000
     93       2.3557      2.00000
     94       2.3649      2.00000
     95       2.4750      2.00000
     96       2.4990      2.00000
     97       2.6325      2.00000
     98       2.6459      2.00000
     99       2.8426      2.00000
    100       2.8551      2.00000
    101       2.9291      2.00000
    102       2.9593      2.00000
    103       7.8700      0.00000
    104       8.3022      0.00000
    105       8.8582      0.00000
    106       9.4395      0.00000
    107       9.5320      0.00000
    108       9.5398      0.00000
    109       9.5631      0.00000
    110       9.6521      0.00000
    111       9.7234      0.00000
    112       9.7235      0.00000
    113      10.5957      0.00000
    114      10.7059      0.00000
    115      10.7188      0.00000
    116      10.7768      0.00000
    117      10.9270      0.00000
    118      11.2877      0.00000
    119      11.5707      0.00000
    120      11.5732      0.00000
    121      11.6582      0.00000
    122      11.7073      0.00000
    123      11.8814      0.00000
    124      11.9396      0.00000
    125      12.0271      0.00000
    126      12.0455      0.00000
    127      12.1542      0.00000
    128      12.3401      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
-16.910  -0.000  -0.002  12.784   0.000   0.002   0.001  -0.001
 -0.000 -16.886  -0.007   0.000  12.761   0.006  -0.000   0.000
 -0.002  -0.007 -16.893   0.002   0.006  12.767   0.000  -0.000
 12.784   0.000   0.002  -6.887  -0.000  -0.002   0.001   0.000
  0.000  12.761   0.006  -0.000  -6.866  -0.006  -0.000  -0.000
  0.002   0.006  12.767  -0.002  -0.006  -6.872   0.000   0.000
  0.001  -0.000   0.000   0.001  -0.000   0.000   3.366  -0.041
 -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.041   0.014
 -0.001  -0.000  -0.009   0.000   0.000   0.008   0.000  -0.000
  0.000  -0.007  -0.000  -0.000   0.006   0.000   0.000  -0.000
  0.006   0.000   0.000  -0.005  -0.000  -0.000  -0.002   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000
  0.009   0.000  -0.001  -0.007  -0.000   0.000  -0.001   0.000
 -0.000  -0.000  -0.006   0.000   0.000   0.005   0.000  -0.000
  0.000  -0.005  -0.000  -0.000   0.004   0.000   0.000  -0.000
  0.004   0.000   0.000  -0.003  -0.000  -0.000  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000
  0.006   0.000  -0.000  -0.005  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.090  -0.000  -0.001   0.123  -0.001  -0.002  -0.006   0.038  -0.000   0.000   0.005  -0.003   0.004   0.000  -0.000  -0.003
 -0.000   2.095  -0.004  -0.001   0.134  -0.006   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.000   0.002   0.001   0.000
 -0.001  -0.004   2.095  -0.002  -0.006   0.133  -0.000   0.002  -0.005  -0.003   0.000  -0.000  -0.000   0.003   0.001  -0.000
  0.123  -0.001  -0.002   0.175  -0.001  -0.003  -0.022   0.005  -0.000   0.000   0.011  -0.004   0.009   0.000  -0.000  -0.004
 -0.001   0.134  -0.006  -0.001   0.194  -0.011   0.000   0.000  -0.005  -0.004  -0.000  -0.000  -0.000   0.002   0.001   0.000
 -0.002  -0.006   0.133  -0.003  -0.011   0.192  -0.001   0.000  -0.011  -0.004   0.001  -0.000  -0.001   0.005   0.002  -0.000
 -0.006   0.000  -0.000  -0.022   0.000  -0.001   0.490  -0.129  -0.004  -0.001   0.005  -0.015   0.011   0.001   0.001  -0.002
  0.038  -0.000   0.002   0.005   0.000   0.000  -0.129   0.044   0.001   0.001  -0.002   0.007  -0.005  -0.001  -0.000   0.001
 -0.000  -0.003  -0.005  -0.000  -0.005  -0.011  -0.004   0.001   0.098   0.077  -0.002   0.009   0.001  -0.039  -0.031   0.001
  0.000  -0.001  -0.003   0.000  -0.004  -0.004  -0.001   0.001   0.077   0.122  -0.000  -0.005   0.010  -0.031  -0.049   0.000
  0.005  -0.000   0.000   0.011  -0.000   0.001   0.005  -0.002  -0.002  -0.000   0.048  -0.020   0.011   0.001   0.000  -0.017
 -0.003  -0.000  -0.000  -0.004  -0.000  -0.000  -0.015   0.007   0.009  -0.005  -0.020   0.164  -0.074  -0.003   0.002   0.008
  0.004  -0.000  -0.000   0.009  -0.000  -0.001   0.011  -0.005   0.001   0.010   0.011  -0.074   0.073  -0.000  -0.004  -0.004
  0.000   0.002   0.003   0.000   0.002   0.005   0.001  -0.001  -0.039  -0.031   0.001  -0.003  -0.000   0.016   0.013  -0.000
 -0.000   0.001   0.001  -0.000   0.001   0.002   0.001  -0.000  -0.031  -0.049   0.000   0.002  -0.004   0.013   0.021  -0.000
 -0.003   0.000  -0.000  -0.004   0.000  -0.000  -0.002   0.001   0.001   0.000  -0.017   0.008  -0.004  -0.000  -0.000   0.006
  0.001   0.000   0.000   0.002   0.000   0.000   0.006  -0.003  -0.003   0.002   0.008  -0.066   0.030   0.001  -0.001  -0.004
 -0.002   0.000   0.000  -0.004   0.000   0.000  -0.005   0.002  -0.000  -0.004  -0.004   0.030  -0.030   0.000   0.001   0.002


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


    CHARGE:  cpu time    0.5400: real time    0.5411
    FORLOC:  cpu time    0.0160: real time    0.0162
    FORNL :  cpu time    2.9322: real time    2.9311
    STRESS:  cpu time    8.7725: real time    8.7790
    FORCOR:  cpu time    0.0600: real time    0.0579
    FORHAR:  cpu time    0.0240: real time    0.0248
    MIXING:  cpu time    0.0000: real time    0.0016
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   356.49354   356.49354   356.49354
  Ewald   -3112.16651 -2930.86506 -3215.27157     0.00000     0.00000   -29.33642
  Hartree  1264.60870  1291.58900  1227.98182     0.00000     0.00000     1.92819
  E(xc)    -939.12175  -938.38519  -940.03888     0.00000    -0.00000    -0.25633
  Local   -1070.55701 -1225.06345  -964.81619    -0.00000    -0.00000    13.94343
  n-local  -337.69691  -337.27053  -333.02761    -0.00022    -0.00027    -0.17805
  augment   262.03993   258.43692   263.54884    -0.00000    -0.00000     0.79713
  Kinetic  3576.45683  3525.09290  3605.15280    -0.00002     0.00079    13.10356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05682     0.02815     0.02274     0.00000     0.00000     0.00152
  in kB       0.20527     0.10170     0.08216     0.00000     0.00000     0.00549
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      443.45
      direct lattice vectors                 reciprocal lattice vectors
    -2.560194247 -4.460638781  0.274873637    -0.195107285 -0.112091569  0.001773366
    -2.560194247  4.460638781  0.274873637    -0.195107285  0.112091569  0.001773366
    -0.176296253  0.000000000-19.396266833    -0.005529915 -0.000000000 -0.051506050

  length of vectors
     5.150480408  5.150480408 19.397068011     0.225021149  0.225021149  0.051802058


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.526E+00 -.981E+01 0.468E-02   0.509E+00 0.954E+01 -.284E-02   0.165E-01 0.268E+00 -.158E-02   -.711E-04 0.426E-03 0.321E-04
   -.526E+00 0.981E+01 0.468E-02   0.509E+00 -.954E+01 -.284E-02   0.165E-01 -.268E+00 -.158E-02   -.711E-04 -.426E-03 0.321E-04
   -.468E+01 0.794E+01 0.205E+02   0.432E+01 -.710E+01 -.181E+02   0.363E+00 -.839E+00 -.244E+01   -.804E-06 -.197E-03 -.170E-02
   -.468E+01 -.794E+01 0.205E+02   0.432E+01 0.710E+01 -.181E+02   0.363E+00 0.839E+00 -.244E+01   -.804E-06 0.197E-03 -.170E-02
   0.644E-01 -.242E+00 -.292E+00   0.223E-01 0.165E+00 0.223E+00   -.869E-01 0.759E-01 0.685E-01   -.105E-03 0.707E-04 0.195E-04
   0.644E-01 0.242E+00 -.292E+00   0.223E-01 -.165E+00 0.223E+00   -.869E-01 -.759E-01 0.685E-01   -.105E-03 -.707E-04 0.195E-04
   0.795E+01 -.450E+01 -.755E+00   -.550E+01 0.310E+01 0.533E+00   -.245E+01 0.140E+01 0.223E+00   -.276E-03 0.151E-03 0.317E-04
   0.795E+01 0.450E+01 -.755E+00   -.550E+01 -.310E+01 0.533E+00   -.245E+01 -.140E+01 0.223E+00   -.276E-03 -.151E-03 0.317E-04
   -.122E+02 0.402E+01 -.188E+02   0.109E+02 -.364E+01 0.166E+02   0.125E+01 -.385E+00 0.229E+01   0.477E-03 -.244E-04 0.164E-02
   -.122E+02 -.402E+01 -.188E+02   0.109E+02 0.364E+01 0.166E+02   0.125E+01 0.385E+00 0.229E+01   0.477E-03 0.244E-04 0.164E-02
   0.123E+02 -.517E+01 0.202E+02   -.112E+02 0.473E+01 -.190E+02   -.106E+01 0.443E+00 -.112E+01   -.585E-03 -.637E-04 -.167E-02
   0.123E+02 0.517E+01 0.202E+02   -.112E+02 -.473E+01 -.190E+02   -.106E+01 -.443E+00 -.112E+01   -.585E-03 0.637E-04 -.167E-02
   0.478E+01 -.702E+01 -.218E+02   -.435E+01 0.631E+01 0.205E+02   -.432E+00 0.705E+00 0.127E+01   -.613E-04 0.403E-03 0.170E-02
   0.478E+01 0.702E+01 -.218E+02   -.435E+01 -.631E+01 0.205E+02   -.432E+00 -.705E+00 0.127E+01   -.613E-04 -.403E-03 0.170E-02
   -.342E+02 -.632E+02 0.205E+02   0.381E+02 0.702E+02 -.225E+02   -.392E+01 -.704E+01 0.194E+01   0.704E-04 0.126E-03 -.385E-03
   -.342E+02 0.632E+02 0.205E+02   0.381E+02 -.702E+02 -.225E+02   -.392E+01 0.704E+01 0.194E+01   0.704E-04 -.126E-03 -.385E-03
   0.348E+02 0.630E+02 -.203E+02   -.386E+02 -.701E+02 0.222E+02   0.388E+01 0.708E+01 -.189E+01   -.123E-04 -.157E-03 0.378E-03
   0.348E+02 -.630E+02 -.203E+02   -.386E+02 0.701E+02 0.222E+02   0.388E+01 -.708E+01 -.189E+01   -.123E-04 0.157E-03 0.378E-03
   -.128E+02 -.414E+02 0.706E+02   0.121E+02 0.557E+02 -.868E+02   0.752E+00 -.143E+02 0.162E+02   -.118E-03 0.138E-03 -.272E-02
   -.128E+02 0.414E+02 0.706E+02   0.121E+02 -.557E+02 -.868E+02   0.752E+00 0.143E+02 0.162E+02   -.118E-03 -.138E-03 -.272E-02
   -.190E+02 0.387E+02 0.306E+02   0.213E+02 -.441E+02 -.244E+02   -.239E+01 0.541E+01 -.617E+01   -.384E-03 0.269E-03 -.139E-02
   -.190E+02 -.387E+02 0.306E+02   0.213E+02 0.441E+02 -.244E+02   -.239E+01 -.541E+01 -.617E+01   -.384E-03 -.269E-03 -.139E-02
   -.570E+02 -.304E+00 -.634E+02   0.713E+02 -.571E+01 0.785E+02   -.142E+02 0.601E+01 -.151E+02   0.429E-03 0.438E-04 0.265E-02
   -.570E+02 0.304E+00 -.634E+02   0.713E+02 0.571E+01 0.785E+02   -.142E+02 -.601E+01 -.151E+02   0.429E-03 -.438E-04 0.265E-02
   0.365E+02 0.282E+01 -.221E+02   -.382E+02 -.415E+01 0.401E+02   0.176E+01 0.133E+01 -.179E+02   -.285E-03 -.170E-03 -.116E-02
   0.365E+02 -.282E+01 -.221E+02   -.382E+02 0.415E+01 0.401E+02   0.176E+01 -.133E+01 -.179E+02   -.285E-03 0.170E-03 -.116E-02
   0.158E+01 0.130E+02 -.688E+02   0.125E+02 0.972E+01 0.741E+02   -.141E+02 -.228E+02 -.529E+01   0.857E-04 -.302E-03 0.167E-02
   0.158E+01 -.130E+02 -.688E+02   0.125E+02 -.972E+01 0.741E+02   -.141E+02 0.228E+02 -.529E+01   0.857E-04 0.302E-03 0.167E-02
   -.191E+02 0.428E+02 0.673E+02   0.291E+02 -.508E+02 -.845E+02   -.100E+02 0.798E+01 0.172E+02   -.177E-03 -.161E-03 -.274E-02
   -.191E+02 -.428E+02 0.673E+02   0.291E+02 0.508E+02 -.845E+02   -.100E+02 -.798E+01 0.172E+02   -.177E-03 0.161E-03 -.274E-02
   0.177E+02 -.350E+02 0.163E+02   -.201E+02 0.389E+02 -.338E+02   0.240E+01 -.384E+01 0.175E+02   0.192E-03 0.214E-03 0.116E-02
   0.177E+02 0.350E+02 0.163E+02   -.201E+02 -.389E+02 -.338E+02   0.240E+01 0.384E+01 0.175E+02   0.192E-03 -.214E-03 0.116E-02
   0.207E+02 0.383E+02 -.673E+02   -.313E+02 -.464E+02 0.843E+02   0.105E+02 0.804E+01 -.170E+02   0.239E-03 -.223E-03 0.268E-02
   0.207E+02 -.383E+02 -.673E+02   -.313E+02 0.464E+02 0.843E+02   0.105E+02 -.804E+01 -.170E+02   0.239E-03 0.223E-03 0.268E-02
   -.477E+02 0.167E+00 -.235E+02   0.527E+02 0.109E+01 0.165E+02   -.496E+01 -.126E+01 0.699E+01   -.193E-03 0.724E-04 0.148E-02
   -.477E+02 -.167E+00 -.235E+02   0.527E+02 -.109E+01 0.165E+02   -.496E+01 0.126E+01 0.699E+01   -.193E-03 -.724E-04 0.148E-02
   0.594E+02 0.705E+01 0.373E+02   -.747E+02 -.153E+02 -.470E+02   0.152E+02 0.828E+01 0.970E+01   -.954E-03 -.281E-03 -.290E-02
   0.594E+02 -.705E+01 0.373E+02   -.747E+02 0.153E+02 -.470E+02   0.152E+02 -.828E+01 0.970E+01   -.954E-03 0.281E-03 -.290E-02
   -.113E+00 -.139E+02 0.683E+02   -.135E+02 -.913E+01 -.735E+02   0.136E+02 0.230E+02 0.516E+01   0.437E-04 0.231E-03 -.167E-02
   -.113E+00 0.139E+02 0.683E+02   -.135E+02 0.913E+01 -.735E+02   0.136E+02 -.230E+02 0.516E+01   0.437E-04 -.231E-03 -.167E-02
   0.166E+02 -.504E+02 -.450E+02   -.154E+02 0.668E+02 0.562E+02   -.124E+01 -.163E+02 -.112E+02   0.276E-03 0.711E-03 0.299E-02
   0.166E+02 0.504E+02 -.450E+02   -.154E+02 -.668E+02 0.562E+02   -.124E+01 0.163E+02 -.112E+02   0.276E-03 -.711E-03 0.299E-02
 -----------------------------------------------------------------------------------------------
   0.103E+02 -.246E-09 -.969E+00   0.302E-13 0.000E+00 -.142E-13   -.103E+02 -.355E-14 0.967E+00   -.282E-02 -.965E-13 0.175E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -2.69279     -3.61807    -14.25589        -0.000314      0.001602      0.000343
     -2.60464      3.61807     -4.55775        -0.000314     -0.001602      0.000343
     -2.48452     -0.62505    -12.17205        -0.000294      0.002196     -0.001284
     -2.39637      0.62505     -2.47391        -0.000294     -0.002196     -0.001284
     -3.92388     -0.73643     -9.26814        -0.000286     -0.000695      0.000017
     -4.01203      0.73643    -18.96627        -0.000286      0.000695      0.000017
     -1.36732      0.75269     -9.54487         0.000987     -0.001185      0.000379
     -1.45547     -0.75269    -19.24300         0.000987      0.001185      0.000379
     -2.87240     -2.30268     -6.63322         0.003073     -0.000921      0.000267
     -2.96055      2.30268    -16.33136         0.003073      0.000921      0.000267
     -2.43492      2.31262    -12.24212         0.001109     -0.000133     -0.001549
     -2.34677     -2.31262     -2.54398         0.001109      0.000133     -0.001549
     -2.80543      0.64284     -6.57560        -0.001369     -0.002387      0.002967
     -2.89358     -0.64284    -16.27374        -0.001369      0.002387      0.002967
     -1.96710     -3.04580    -10.65820        -0.000711     -0.002741      0.006570
     -1.87895      3.04580     -0.96007        -0.000711      0.002741      0.006570
     -3.33369      3.06538     -8.15899        -0.000043      0.001828     -0.003277
     -3.42183     -3.06538    -17.85712        -0.000043     -0.001828     -0.003277
     -4.15589     -0.94831    -12.73074         0.002489      0.001034      0.001050
     -4.06774      0.94831     -3.03261         0.002489     -0.001034      0.001050
     -2.46522     -0.46645    -10.44297         0.000899     -0.000204     -0.000086
     -2.37707      0.46645     -0.74484         0.000899      0.000204     -0.000086
     -1.25252      0.90230     -6.06330        -0.001268     -0.002078     -0.000571
     -1.34066     -0.90230    -15.76143        -0.001268      0.002078     -0.000571
     -2.10700      2.27749    -10.63826        -0.001103      0.000194     -0.000746
     -2.01885     -2.27749     -0.94013        -0.001103     -0.000194     -0.000746
     -2.87815      3.89582     -8.37859        -0.002642     -0.005266     -0.000420
     -2.96630     -3.89582    -18.07673        -0.002642      0.005266     -0.000420
     -1.97428      0.89129    -12.94708         0.001694     -0.001600      0.000877
     -1.88613     -0.89129     -3.24895         0.001694      0.001600      0.000877
     -2.85956      0.52945     -8.20845        -0.001777     -0.001235     -0.001733
     -2.94770     -0.52945    -17.90658        -0.001777      0.001235     -0.001733
     -3.32776     -0.75142     -5.86976        -0.002293     -0.001069     -0.001314
     -3.41591      0.75142    -15.56789        -0.002293      0.001069     -0.001314
     -3.26473     -2.23901     -8.32315        -0.000990     -0.001598     -0.000474
     -3.35288      2.23901    -18.02129        -0.000990      0.001598     -0.000474
     -1.49006     -1.95788    -12.80954         0.001638      0.000955     -0.000365
     -1.40192      1.95788     -3.11140         0.001638     -0.000955     -0.000365
     -2.42666     -3.87239    -10.43294         0.004352      0.005256      0.000038
     -2.33851      3.87239     -0.73481         0.004352     -0.005256      0.000038
     -3.70373      1.91066     -6.01263        -0.003151     -0.002688     -0.000691
     -3.79188     -1.91066    -15.71076        -0.003151      0.002688     -0.000691
 -----------------------------------------------------------------------------------
    total drift:                                0.002136     -0.000000     -0.001986


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -302.62549178 eV

  energy  without entropy=     -302.62549178  energy(sigma->0) =     -302.62549178
 


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


    POTLOK:  cpu time    0.0640: real time    0.0650

 Electric field gradients (V/A^2)
---------------------------------------------------------------------
 ion       V_xx      V_yy      V_zz      V_xy      V_xz      V_yz
---------------------------------------------------------------------
   1      -2.568     6.806    -4.238     1.360     4.832     0.422
   2      -2.568     6.806    -4.238    -1.360     4.832    -0.422
   3      11.110     3.635   -14.746     1.371     2.652    -3.572
   4      11.110     3.635   -14.746    -1.371     2.652     3.572
   5      -3.098     1.419     1.678     6.511     7.732    11.445
   6      -3.098     1.419     1.678    -6.511     7.732   -11.445
   7       2.344    -7.152     4.808   -10.775    -7.006   -11.309
   8       2.344    -7.152     4.808    10.775    -7.006    11.309
   9       2.404    10.435   -12.839    -0.588    -6.830     3.159
  10       2.404    10.435   -12.839     0.588    -6.830    -3.159
  11       1.302     6.507    -7.809    -0.761    -3.067     1.477
  12       1.302     6.507    -7.809     0.761    -3.067    -1.477
  13       7.582     1.036    -8.618     0.357     0.955    -1.368
  14       7.582     1.036    -8.618    -0.357     0.955     1.368
  15      -6.261    24.361   -18.100    24.387    -7.395   -13.240
  16      -6.261    24.361   -18.100   -24.387    -7.395    13.240
  17      -6.548    24.743   -18.195    24.289    -7.406   -12.835
  18      -6.548    24.743   -18.195   -24.289    -7.406    12.835
  19      20.923     4.431   -25.354    30.196    -3.006   -35.947
  20      20.923     4.431   -25.354   -30.196    -3.006    35.947
  21      -3.262   -20.998    24.260    27.314   -10.498    14.969
  22      -3.262   -20.998    24.260   -27.314   -10.498   -14.969
  23      42.691   -13.248   -29.443    21.826    19.567   -19.625
  24      42.691   -13.248   -29.443   -21.826    19.567    19.625
  25     -44.184    -6.724    50.908     2.883    30.236    -4.412
  26     -44.184    -6.724    50.908    -2.883    30.236     4.412
  27      -4.132    74.418   -70.286    54.372   -35.961   -47.756
  28      -4.132    74.418   -70.286   -54.372   -35.961    47.756
  29     -25.447    47.072   -21.625    -9.263   -29.830    14.811
  30     -25.447    47.072   -21.625     9.263   -29.830   -14.811
  31     -22.026   -36.137    58.163    21.440    -4.623    13.266
  32     -22.026   -36.137    58.163   -21.440    -4.623   -13.266
  33     -24.986    47.877   -22.891     9.104   -30.875   -15.165
  34     -24.986    47.877   -22.891    -9.104   -30.875    15.165
  35     -33.113    16.657    16.455     3.626    27.362    -3.705
  36     -33.113    16.657    16.455    -3.626    27.362     3.705
  37      48.199   -11.055   -37.143   -19.190    10.826    17.101
  38      48.199   -11.055   -37.143    19.190    10.826   -17.101
  39      -0.514    71.472   -70.957    55.219   -30.919   -52.134
  40      -0.514    71.472   -70.957   -55.219   -30.919    52.134
  41      21.142    12.366   -33.508   -31.713    -2.704    27.994
  42      21.142    12.366   -33.508    31.713    -2.704   -27.994
---------------------------------------------------------------------


 Electric field gradients after diagonalization (V/A^2)
 (convention: |V_zz| > |V_xx| > |V_yy|)
----------------------------------------------------------------------
 ion       V_xx      V_yy      V_zz     asymmetry (V_yy - V_xx)/ V_zz 
----------------------------------------------------------------------
   1       7.132     1.195    -8.327       0.713
   2       7.132     1.195    -8.327       0.713
   3      11.516     4.205   -15.721       0.465
   4      11.516     4.205   -15.721       0.465
   5     -10.142    -7.706    17.848       0.137
   6     -10.142    -7.706    17.848       0.137
   7      11.687     9.339   -21.026       0.112
   8      11.687     9.339   -21.026       0.112
   9      11.174     4.566   -15.740       0.420
  10      11.174     4.566   -15.740       0.420
  11       6.887     1.951    -8.838       0.558
  12       6.887     1.951    -8.838       0.558
  13       7.650     1.219    -8.868       0.725
  14       7.650     1.219    -8.868       0.725
  15     -21.948   -19.743    41.691       0.053
  16     -21.948   -19.743    41.691       0.053
  17     -21.918   -19.738    41.656       0.052
  18     -21.918   -19.738    41.656       0.052
  19     -52.526    -0.078    52.604       0.997
  20     -52.526    -0.078    52.604       0.997
  21      29.049    16.580   -45.629       0.273
  22      29.049    16.580   -45.629       0.273
  23     -51.255    -0.952    52.207       0.964
  24     -51.255    -0.952    52.207       0.964
  25     -53.327    -6.557    59.884       0.781
  26     -53.327    -6.557    59.884       0.781
  27     -90.132   -30.332   120.464       0.496
  28     -90.132   -30.332   120.464       0.496
  29      53.420     0.126   -53.547       0.995
  30      53.420     0.126   -53.547       0.995
  31     -53.283    -6.746    60.029       0.775
  32     -53.283    -6.746    60.029       0.775
  33      54.295     0.699   -54.993       0.975
  34      54.295     0.699   -54.993       0.975
  35      28.897    16.722   -45.619       0.267
  36      28.897    16.722   -45.619       0.267
  37     -49.136    -5.091    54.226       0.812
  38     -49.136    -5.091    54.226       0.812
  39     -90.197   -30.354   120.551       0.496
  40     -90.197   -30.354   120.551       0.496
  41     -48.893    -4.967    53.860       0.816
  42     -48.893    -4.967    53.860       0.816
----------------------------------------------------------------------


 Eigenvectors
----------------------------------------------------------------------

 ion   1
 xx       0.196     0.973     0.119
 yy       0.736    -0.227     0.637
 zz      -0.647     0.037     0.761


 ion   2
 xx       0.196    -0.973     0.119
 yy      -0.736    -0.227    -0.637
 zz      -0.647    -0.037     0.761


 ion   3
 xx       0.988     0.135     0.081
 yy      -0.116     0.973    -0.200
 zz      -0.106     0.188     0.976


 ion   4
 xx       0.988    -0.135     0.081
 yy       0.116     0.973     0.200
 zz      -0.106    -0.188     0.976


 ion   5
 xx      -0.288    -0.587     0.757
 yy      -0.854     0.516     0.075
 zz      -0.434    -0.624    -0.649


 ion   6
 xx      -0.288     0.587     0.757
 yy       0.854     0.516    -0.075
 zz      -0.434     0.624    -0.649


 ion   7
 xx      -0.149    -0.445     0.883
 yy       0.863    -0.494    -0.103
 zz       0.482     0.747     0.458


 ion   8
 xx      -0.149     0.445     0.883
 yy      -0.863    -0.494     0.103
 zz       0.482    -0.747     0.458


 ion   9
 xx      -0.209     0.960     0.186
 yy      -0.914    -0.259     0.312
 zz       0.347    -0.105     0.932


 ion  10
 xx      -0.209    -0.960     0.186
 yy       0.914    -0.259    -0.312
 zz       0.347     0.105     0.932


 ion  11
 xx      -0.209     0.968     0.141
 yy      -0.936    -0.240     0.258
 zz       0.283    -0.078     0.956


 ion  12
 xx      -0.209    -0.968     0.141
 yy       0.936    -0.240    -0.258
 zz       0.283     0.078     0.956


 ion  13
 xx       0.998     0.042     0.055
 yy      -0.034     0.989    -0.141
 zz      -0.060     0.139     0.988


 ion  14
 xx       0.998    -0.042     0.055
 yy       0.034     0.989     0.141
 zz      -0.060    -0.139     0.988


 ion  15
 xx       0.144     0.201     0.969
 yy       0.871    -0.490    -0.028
 zz       0.469     0.848    -0.246


 ion  16
 xx       0.144    -0.201     0.969
 yy      -0.871    -0.490     0.028
 zz       0.469    -0.848    -0.246


 ion  17
 xx       0.255     0.131     0.958
 yy       0.847    -0.508    -0.156
 zz       0.466     0.852    -0.240


 ion  18
 xx       0.255    -0.131     0.958
 yy      -0.847    -0.508     0.156
 zz       0.466    -0.852    -0.240


 ion  19
 xx      -0.215     0.600     0.770
 yy      -0.713     0.442    -0.544
 zz       0.667     0.667    -0.333


 ion  20
 xx      -0.215    -0.600     0.770
 yy      -0.713    -0.442    -0.544
 zz      -0.667     0.667     0.333


 ion  21
 xx      -0.129     0.219     0.967
 yy       0.813     0.582    -0.023
 zz       0.568    -0.783     0.253


 ion  22
 xx       0.129     0.219    -0.967
 yy       0.813    -0.582    -0.023
 zz       0.568     0.783     0.253


 ion  23
 xx      -0.292     0.566     0.771
 yy      -0.114     0.780    -0.615
 zz      -0.950    -0.268    -0.163


 ion  24
 xx      -0.292    -0.566     0.771
 yy       0.114     0.780     0.615
 zz      -0.950     0.268    -0.163


 ion  25
 xx      -0.956     0.086     0.281
 yy       0.097     0.995     0.026
 zz       0.277    -0.052     0.959


 ion  26
 xx       0.956     0.086    -0.281
 yy       0.097    -0.995     0.026
 zz       0.277     0.052     0.959


 ion  27
 xx       0.280     0.181     0.943
 yy       0.847    -0.509    -0.153
 zz      -0.453    -0.841     0.296


 ion  28
 xx      -0.280     0.181    -0.943
 yy       0.847     0.509    -0.153
 zz      -0.453     0.841     0.296


 ion  29
 xx       0.212    -0.939    -0.270
 yy       0.659     0.342    -0.671
 zz      -0.722     0.035    -0.691


 ion  30
 xx       0.212     0.939    -0.270
 yy       0.659    -0.342    -0.671
 zz       0.722     0.035     0.691


 ion  31
 xx      -0.574     0.810    -0.120
 yy       0.819     0.571    -0.058
 zz      -0.021     0.132     0.991


 ion  32
 xx       0.574     0.810     0.120
 yy       0.819    -0.571    -0.058
 zz      -0.021    -0.132     0.991


 ion  33
 xx       0.213     0.939    -0.270
 yy       0.671    -0.341    -0.659
 zz       0.710     0.041     0.703


 ion  34
 xx       0.213    -0.939    -0.270
 yy       0.671     0.341    -0.659
 zz      -0.710     0.041    -0.703


 ion  35
 xx       0.391    -0.159     0.907
 yy       0.134     0.984     0.114
 zz      -0.911     0.077     0.406


 ion  36
 xx       0.391     0.159     0.907
 yy      -0.134     0.984    -0.114
 zz      -0.911    -0.077     0.406


 ion  37
 xx      -0.190    -0.480     0.856
 yy       0.197     0.836     0.512
 zz      -0.962     0.266    -0.064


 ion  38
 xx      -0.190     0.480     0.856
 yy      -0.197     0.836    -0.512
 zz      -0.962    -0.266    -0.064


 ion  39
 xx       0.176     0.247     0.953
 yy       0.871    -0.490    -0.034
 zz      -0.458    -0.836     0.302


 ion  40
 xx      -0.176     0.247    -0.953
 yy       0.871     0.490    -0.034
 zz      -0.458     0.836     0.302


 ion  41
 xx       0.188     0.487    -0.853
 yy       0.703     0.540     0.463
 zz      -0.686     0.687     0.241


 ion  42
 xx      -0.188     0.487     0.853
 yy       0.703    -0.540     0.463
 zz      -0.686    -0.687     0.241


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

           NMR quadrupolar parameters
 
 Cq : quadrupolar parameter    Cq=e*Q*V_zz/h
 eta: asymmetry parameters     (V_yy - V_xx)/ V_zz
 Q  : nuclear electric quadrupole moment in mb (millibarn)
----------------------------------------------------------------------
 ion       Cq(MHz)       eta       Q (mb) 
----------------------------------------------------------------------
   1       0.000       0.713       0.000
   2       0.000       0.713       0.000
   3      -5.573       0.465     146.600
   4      -5.573       0.465     146.600
   5       6.327       0.137     146.600
   6       6.327       0.137     146.600
   7      -7.453       0.112     146.600
   8      -7.453       0.112     146.600
   9      -5.580       0.420     146.600
  10      -5.580       0.420     146.600
  11       0.000       0.558       0.000
  12       0.000       0.558       0.000
  13       0.000       0.725       0.000
  14       0.000       0.725       0.000
  15       0.000       0.053       0.000
  16       0.000       0.053       0.000
  17       0.000       0.052       0.000
  18       0.000       0.052       0.000
  19       0.000       0.997       0.000
  20       0.000       0.997       0.000
  21       0.000       0.273       0.000
  22       0.000       0.273       0.000
  23       0.000       0.964       0.000
  24       0.000       0.964       0.000
  25       0.000       0.781       0.000
  26       0.000       0.781       0.000
  27       0.000       0.496       0.000
  28       0.000       0.496       0.000
  29       0.000       0.995       0.000
  30       0.000       0.995       0.000
  31       0.000       0.775       0.000
  32       0.000       0.775       0.000
  33       0.000       0.975       0.000
  34       0.000       0.975       0.000
  35       0.000       0.267       0.000
  36       0.000       0.267       0.000
  37       0.000       0.812       0.000
  38       0.000       0.812       0.000
  39       0.000       0.496       0.000
  40       0.000       0.496       0.000
  41       0.000       0.816       0.000
  42       0.000       0.816       0.000
----------------------------------------------------------------------



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


     LOOP+:  cpu time  265.1766: real time  266.2244
    4ORBIT:  cpu time    0.0000: real time    0.0000
 BZINTS: Fermi energy:  3.129744;204.000000 electrons
         Band energy:-897.081588;  BLOECHL correction:  0.000000

 total amount of memory used by VASP on root node    93395. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      13758. kBytes
   fftplans  :       4851. kBytes
   grid      :       9447. kBytes
   one-center:        171. kBytes
   wavefun   :      35168. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      270.493
                            User time (sec):      269.117
                          System time (sec):        1.376
                         Elapsed time (sec):      272.053
  
                   Maximum memory used (kb):       95060.
                   Average memory used (kb):           0.
  
                          Minor page faults:        27813
                          Major page faults:           23
                 Voluntary context switches:        11142
