 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.14  18:42:52
 running on  432 total cores
 distrk:  each k-point on  216 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,   18 groups


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


 INCAR:
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
 POTCAR:    PAW_PBE P 06Sep2000                   
 POTCAR:    PAW_PBE H 15Jun2001                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE 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 =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    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   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 Ca_sv 06Sep2000               
   VRHFIN =Ca: 3s3p4s                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1006.0909 eV,   73.9456 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ca_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   40.078; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  266.622; ENMIN  =  199.967 eV                                      
   RCLOC  =    1.808    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  420.852                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    1.987    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    7 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -3949.1705   2.0000                                         
     2  0  0.50      -414.3434   2.0000                                         
     2  1  1.50      -334.7047   6.0000                                         
     3  0  0.50       -47.0896   2.0000                                         
     4  0  0.50        -3.7663   2.0000                                         
     3  1  1.50       -28.0061   6.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -47.0896403     23  2.300                                             
     0     -3.7663320     23  2.300                                             
     1    -28.0060855     23  2.300                                             
     1      6.8029130     23  2.300                                             
     2     -4.0817478     23  2.300                                             
     2      0.4464412     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE P 06Sep2000                   
   VRHFIN =P : s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   176.0430 eV,   12.9388 Ry                                         
                                                                                
   TITEL  = PAW_PBE P 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.330; RWIGS  =    1.233    wigner-seitz radius (au A)           
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  342.924                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.935    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.931    radius for radial grids                                 
   RDEPT  =    1.794    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2084.0982   2.0000                                         
     2  0  0.50      -173.9859   2.0000                                         
     2  1  1.50      -124.4865   6.0000                                         
     3  0  0.50       -13.9692   2.0000                                         
     3  1  0.50        -5.5067   3.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.9691527     23  1.900                                             
     0    -11.7794650     23  1.900                                             
     1     -5.5066937     23  1.900                                             
     1     -0.2556953     23  1.900                                             
     2     -5.4423304     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     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
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.51 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.150    20.381    0.17E-03    0.18E-03    0.41E-06
   0      9    10.150    15.268    0.18E-03    0.20E-03    0.43E-06
   1      9    10.150     5.964    0.16E-03    0.20E-03    0.36E-06
   1      9    10.150     5.382    0.13E-03    0.16E-03    0.33E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry 
 Optimized for a Real-space Cutoff    1.75 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     11    10.239    11.817    0.28E-04    0.65E-05    0.58E-07
   0     11    10.239     8.461    0.43E-04    0.12E-04    0.11E-06
   1     10    10.239     3.957    0.25E-05    0.17E-05    0.39E-07
   1     10    10.239     4.314    0.27E-04    0.34E-04    0.18E-06
   2     10    10.239    14.565    0.18E-03    0.36E-03    0.10E-05
   2     10    10.239    14.552    0.17E-03    0.34E-03    0.99E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.42 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.119   160.924    0.43E-04    0.90E-04    0.64E-07
   0      9    10.119   130.086    0.42E-04    0.89E-04    0.63E-07
   1      8    10.119    74.434    0.15E-03    0.16E-03    0.23E-06
   1      8    10.119    49.120    0.15E-03    0.15E-03    0.22E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.34 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.16E-03    0.20E-03    0.36E-06
   0      8     9.919    12.209    0.16E-03    0.20E-03    0.35E-06
   1      8     9.919     4.655    0.19E-03    0.46E-03    0.40E-06
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Ca_sv 06Sep2000               :
 energy of atom  2       EATOM=-1006.0909
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE P 06Sep2000                   :
 energy of atom  3       EATOM= -176.0430
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: O    Ca   P    H                        
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP QUASI-newton optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: O    Ca   P    H                        
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.341  0.084  0.020- 108 1.55  89 2.35  78 2.49
   2  0.351  0.082  0.353- 109 1.54  87 2.36  79 2.48
   3  0.346  0.085  0.687- 110 1.55  88 2.35  80 2.51
   4  0.650  0.911  0.307- 111 1.55  85 2.38  81 2.49
   5  0.677  0.917  0.641- 112 1.55  86 2.37  82 2.53
   6  0.655  0.914  0.974- 113 1.55  84 2.38  83 2.50
   7  0.916  0.257  0.020- 114 1.55  95 2.35  84 2.49
   8  0.918  0.269  0.353- 115 1.54  93 2.36  85 2.48
   9  0.915  0.261  0.687- 116 1.55  94 2.35  86 2.51
  10  0.089  0.739  0.307- 117 1.55  91 2.38  87 2.49
  11  0.083  0.759  0.641- 118 1.55  92 2.37  88 2.53
  12  0.086  0.741  0.974- 119 1.55  90 2.38  89 2.50
  13  0.743  0.659  0.020- 120 1.55  83 2.35  90 2.49
  14  0.731  0.649  0.353- 121 1.54  81 2.36  91 2.48
  15  0.739  0.654  0.687- 122 1.55  82 2.35  92 2.51
  16  0.261  0.350  0.307- 123 1.55  79 2.38  93 2.49
  17  0.241  0.323  0.641- 124 1.55  80 2.37  94 2.53
  18  0.259  0.345  0.974- 125 1.55  78 2.38  95 2.50
  19  0.661  0.917  0.187- 111 1.55  84 2.34  81 2.49
  20  0.684  0.922  0.522- 112 1.55  82 2.46  85 2.47
  21  0.660  0.916  0.854- 113 1.55  86 2.35  83 2.49
  22  0.344  0.086  0.141- 108 1.55  87 2.39  78 2.49
  23  0.358  0.087  0.475- 109 1.56  88 2.27  79 2.57
  24  0.346  0.084  0.807- 110 1.55  89 2.38  80 2.48
  25  0.083  0.744  0.187- 117 1.55  90 2.34  87 2.49
  26  0.078  0.763  0.522- 118 1.55  88 2.46  91 2.47
  27  0.084  0.744  0.854- 119 1.55  92 2.35  89 2.49
  28  0.914  0.259  0.141- 114 1.55  93 2.39  84 2.49
  29  0.913  0.271  0.475- 115 1.56  94 2.27  85 2.57
  30  0.916  0.262  0.807- 116 1.55  95 2.38  86 2.48
  31  0.256  0.339  0.187- 123 1.55  78 2.34  93 2.49
  32  0.237  0.316  0.522- 124 1.55  94 2.46  79 2.47
  33  0.256  0.340  0.854- 125 1.55  80 2.35  95 2.49
  34  0.741  0.656  0.141- 120 1.55  81 2.39  90 2.49
  35  0.729  0.642  0.475- 121 1.56  82 2.27  91 2.57
  36  0.738  0.654  0.807- 122 1.55  83 2.38  92 2.48
  37  0.154  0.487  0.080- 114 1.55  98 2.41 105 2.43
  38  0.154  0.495  0.415- 115 1.54 106 2.33  96 2.44
  39  0.155  0.490  0.746- 116 1.55  97 2.39 107 2.43
  40  0.846  0.514  0.247- 117 1.55  99 2.42 102 2.42
  41  0.845  0.522  0.581- 118 1.55 100 2.45 103 2.53
  42  0.846  0.514  0.914- 119 1.55 104 2.41 101 2.44
  43  0.513  0.668  0.080- 120 1.55  98 2.41 105 2.43
  44  0.505  0.659  0.415- 121 1.54 106 2.33  96 2.44
  45  0.510  0.664  0.746- 122 1.55  97 2.39 107 2.43
  46  0.486  0.332  0.247- 123 1.55  99 2.42 102 2.42
  47  0.478  0.323  0.581- 124 1.55 100 2.45 103 2.53
  48  0.486  0.332  0.914- 125 1.55 104 2.41 101 2.44
  49  0.332  0.846  0.080- 108 1.55  98 2.41 105 2.43
  50  0.341  0.846  0.415- 109 1.54 106 2.33  96 2.44
  51  0.336  0.846  0.746- 110 1.55  97 2.39 107 2.43
  52  0.668  0.154  0.247- 111 1.55  99 2.42 102 2.42
  53  0.677  0.155  0.581- 112 1.55 100 2.45 103 2.53
  54  0.668  0.154  0.914- 113 1.55 104 2.41 101 2.44
  55  0.588  0.125  0.079- 108 1.56  84 2.38 101 2.44 102 2.48
  56  0.598  0.126  0.413- 109 1.55 103 2.42  85 2.46  99 2.47
  57  0.591  0.125  0.747- 110 1.56  86 2.37 100 2.44 104 2.49
  58  0.411  0.875  0.244- 111 1.56  87 2.39 105 2.43  96 2.48
  59  0.429  0.874  0.580- 112 1.57  88 2.31  97 2.46 106 2.49
  60  0.412  0.875  0.913- 113 1.56  89 2.37 107 2.44  98 2.49
  61  0.875  0.463  0.079- 114 1.56  90 2.38 101 2.44 102 2.48
  62  0.874  0.472  0.413- 115 1.55 103 2.42  91 2.46  99 2.47
  63  0.875  0.466  0.747- 116 1.56  92 2.37 100 2.44 104 2.49
  64  0.125  0.536  0.244- 117 1.56  93 2.39 105 2.43  96 2.48
  65  0.126  0.555  0.580- 118 1.57  94 2.31  97 2.46 106 2.49
  66  0.125  0.537  0.913- 119 1.56  95 2.37 107 2.44  98 2.49
  67  0.537  0.412  0.079- 120 1.56  78 2.38 101 2.44 102 2.48
  68  0.528  0.402  0.413- 121 1.55 103 2.42  79 2.46  99 2.47
  69  0.534  0.409  0.747- 122 1.56  80 2.37 100 2.44 104 2.49
  70  0.464  0.589  0.244- 123 1.56  81 2.39 105 2.43  96 2.48
  71  0.445  0.571  0.580- 124 1.57  82 2.31  97 2.46 106 2.49
  72  0.463  0.588  0.913- 125 1.56  83 2.37 107 2.44  98 2.49
  73  0.000  0.000  0.091- 128 0.98  84 2.40  90 2.40  78 2.40
  74  1.000  1.000  0.402-  91 2.20  85 2.20  79 2.20
  75  1.000  1.000  0.764- 129 0.98  80 2.38  92 2.38  86 2.38
  76  1.000  0.000  0.262- 126 1.01  93 2.38  81 2.38  87 2.38
  77  1.000  0.000  0.924- 127 0.98  95 2.41  89 2.41  83 2.41
  78  0.251  0.251  0.081-  31 2.34  67 2.38  18 2.38  73 2.40   1 2.49  22 2.49 108 3.07
  79  0.232  0.227  0.410-  74 2.20  16 2.38  68 2.46  32 2.47   2 2.48  23 2.57
  80  0.248  0.245  0.748-  33 2.35  17 2.37  69 2.37  75 2.38  24 2.48   3 2.51
  81  0.752  0.753  0.248-  14 2.36  76 2.38  70 2.39  34 2.39  19 2.49   4 2.49 111 3.07
  82  0.724  0.717  0.578-  35 2.27  71 2.31  15 2.35  20 2.46   5 2.53 112 3.06
  83  0.749  0.749  0.914-  13 2.35  72 2.37  36 2.38  77 2.41  21 2.49   6 2.50
  84  0.749  0.000  0.081-  19 2.34  55 2.38   6 2.38  73 2.40   7 2.49  28 2.49 114 3.07
  85  0.773  0.005  0.410-  74 2.20   4 2.38  56 2.46  20 2.47   8 2.48  29 2.57
  86  0.755  0.003  0.748-  21 2.35   5 2.37  57 2.37  75 2.38  30 2.48   9 2.51
  87  0.247  0.999  0.248-   2 2.36  76 2.38  58 2.39  22 2.39  25 2.49  10 2.49 117 3.07
  88  0.283  0.007  0.578-  23 2.27  59 2.31   3 2.35  26 2.46  11 2.53 118 3.06
  89  0.251  1.000  0.914-   1 2.35  60 2.37  24 2.38  77 2.41  27 2.49  12 2.50
  90  1.000  0.749  0.081-  25 2.34  61 2.38  12 2.38  73 2.40  13 2.49  34 2.49 120 3.07
  91  0.995  0.768  0.410-  74 2.20  10 2.38  62 2.46  26 2.47  14 2.48  35 2.57
  92  0.997  0.752  0.748-  27 2.35  11 2.37  63 2.37  75 2.38  36 2.48  15 2.51
  93  0.001  0.248  0.248-   8 2.36  76 2.38  64 2.39  28 2.39  31 2.49  16 2.49 123 3.07
  94  0.993  0.276  0.578-  29 2.27  65 2.31   9 2.35  32 2.46  17 2.53 124 3.06
  95  0.000  0.251  0.914-   7 2.35  66 2.37  30 2.38  77 2.41  33 2.49  18 2.50
  96  0.333  0.667  0.330-  44 2.44  38 2.44  50 2.44  64 2.48  58 2.48  70 2.48
  97  0.333  0.667  0.665-  51 2.39  45 2.39  39 2.39  71 2.46  65 2.46  59 2.46
  98  0.333  0.667  0.998-  49 2.41  43 2.41  37 2.41  60 2.49  66 2.49  72 2.49
  99  0.667  0.333  0.329-  52 2.42  46 2.42  40 2.42  68 2.47  62 2.47  56 2.47
 100  0.667  0.333  0.664-  57 2.44  69 2.44  63 2.44  53 2.45  47 2.45  41 2.45
 101  0.667  0.333  0.997-  55 2.44  61 2.44  67 2.44  54 2.44  48 2.44  42 2.44
 102  0.667  0.333  0.165-  52 2.42  40 2.42  46 2.42  55 2.48  67 2.48  61 2.48
 103  0.667  0.333  0.493-  62 2.42  68 2.42  56 2.42  41 2.53  47 2.53  53 2.53
 104  0.667  0.333  0.832-  54 2.41  48 2.41  42 2.41  57 2.49  69 2.49  63 2.49
 105  0.333  0.667  0.163-  58 2.43  70 2.43  64 2.43  43 2.43  49 2.43  37 2.43
 106  0.333  0.667  0.493-  44 2.33  38 2.33  50 2.33  65 2.49  59 2.49  71 2.49
 107  0.333  0.667  0.830-  51 2.43  39 2.43  45 2.43  60 2.44  72 2.44  66 2.44
 108  0.399  0.030  0.080-  22 1.55  49 1.55   1 1.55  55 1.56  78 3.07
 109  0.410  0.031  0.413-  50 1.54   2 1.54  56 1.55  23 1.56
 110  0.403  0.030  0.747-  24 1.55  51 1.55   3 1.55  57 1.56
 111  0.599  0.969  0.247-  52 1.55   4 1.55  19 1.55  58 1.56  81 3.07
 112  0.619  0.972  0.581-  20 1.55  53 1.55   5 1.55  59 1.57  82 3.06
 113  0.601  0.970  0.914-   6 1.55  54 1.55  21 1.55  60 1.56
 114  0.970  0.369  0.080-  28 1.55  37 1.55   7 1.55  61 1.56  84 3.07
 115  0.969  0.379  0.413-  38 1.54   8 1.54  62 1.55  29 1.56
 116  0.970  0.372  0.747-  30 1.55  39 1.55   9 1.55  63 1.56
 117  0.031  0.630  0.247-  40 1.55  10 1.55  25 1.55  64 1.56  87 3.07
 118  0.028  0.647  0.581-  26 1.55  41 1.55  11 1.55  65 1.57  88 3.06
 119  0.030  0.631  0.914-  12 1.55  42 1.55  27 1.55  66 1.56
 120  0.631  0.601  0.080-  34 1.55  43 1.55  13 1.55  67 1.56  90 3.07
 121  0.621  0.590  0.413-  44 1.54  14 1.54  68 1.55  35 1.56
 122  0.628  0.597  0.747-  36 1.55  45 1.55  15 1.55  69 1.56
 123  0.370  0.401  0.247-  46 1.55  16 1.55  31 1.55  70 1.56  93 3.07
 124  0.353  0.381  0.581-  32 1.55  47 1.55  17 1.55  71 1.57  94 3.06
 125  0.369  0.399  0.914-  18 1.55  48 1.55  33 1.55  72 1.56
 126  1.000  0.000  0.310-  76 1.01
 127  1.000  1.000  0.971-  77 0.98
 128  0.000  0.000  0.138-  73 0.98
 129  0.000  1.000  0.811-  75 0.98
 

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052344  0.030221  0.000000      1.000000
  0.000000  0.060442  0.000000      1.000000
  0.052344  0.090663  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    522
   number of dos      NEDOS =   1000   number of ions     NIONS =    129
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 573440
   max r-space proj   IRMAX =   7891   max aug-charges    IRDMAX=  16896
   dimension x,y,z NGX =    64 NGY =   64 NGZ =  140
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  280
   support grid    NGXF=   128 NGYF=  128 NGZF=  280
   ions per type =              77  30  18   4
 NGX,Y,Z   is equivalent  to a cutoff of  11.14, 11.14, 11.22 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.28, 22.28, 22.45 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    62 NGY =   62 NGZ =  135
 SYSTEM =  HAp                                     
 POSCAR =  O    Ca   P    H                        

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = acc       normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      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  =  400.0 eV  29.40 Ry    5.42 a.u.  15.58 15.58 33.81*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL=  0     # 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
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    500    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    500    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =     20    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =   0.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.79E+15 period in steps = 40.00 mass=   0.789E-36a.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 =  16.00 40.08 30.97  1.00
  Ionic Valenz
   ZVAL   =   6.00 10.00  5.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     856.0000    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 =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.48E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.70        85.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.318530  2.491661 23.654023  1.738522
  Thomas-Fermi vector in A             =   2.448493
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      T    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



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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           94
 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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05234420  0.03022094  0.00000000       0.250
   0.00000000  0.06044188  0.00000000       0.250
   0.05234420  0.09066282  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.34051139  0.08392839  0.02025301
   0.35127284  0.08223587  0.35318890
   0.34608168  0.08478953  0.68657859
   0.64993222  0.91118063  0.30746169
   0.67654056  0.91716872  0.64071013
   0.65517700  0.91373403  0.97406581
   0.91607147  0.25658246  0.02025298
   0.91776365  0.26903596  0.35318895
   0.91521183  0.26129066  0.68657888
   0.08881883  0.73875323  0.30746146
   0.08283120  0.75937220  0.64071010
   0.08626615  0.74144393  0.97406570
   0.74341747  0.65948967  0.02025294
   0.73096295  0.64872790  0.35318911
   0.73870880  0.65391985  0.68657876
   0.26124791  0.35006722  0.30746155
   0.24062819  0.32345906  0.64071008
   0.25855646  0.34482215  0.97406578
   0.66088171  0.91726285  0.18694758
   0.68449082  0.92167379  0.52209543
   0.65986084  0.91623885  0.85358982
   0.34424949  0.08564989  0.14077097
   0.35754085  0.08700554  0.47454051
   0.34641606  0.08434669  0.80723641
   0.08273677  0.74361989  0.18694740
   0.07832685  0.76281615  0.52209536
   0.08376107  0.74362256  0.85358972
   0.91434943  0.25859941  0.14077116
   0.91299331  0.27053615  0.47454063
   0.91565391  0.26206862  0.80723661
   0.25638060  0.33911737  0.18694752
   0.23718344  0.31551106  0.52209543
   0.25637739  0.34013722  0.85358985
   0.74140095  0.65575131  0.14077112
   0.72946320  0.64245618  0.47454076
   0.73793092  0.65358432  0.80723650
   0.15447194  0.48664111  0.08002241
   0.15378825  0.49527312  0.41488713
   0.15450035  0.49011071  0.74621059
   0.84577451  0.51356259  0.24694620
   0.84483844  0.52178060  0.58137731
   0.84552590  0.51370052  0.91361923
   0.51335871  0.66783073  0.08002238
   0.50472471  0.65851260  0.41488744
   0.50988994  0.66439026  0.74621049
   0.48643744  0.33221185  0.24694628
   0.47821994  0.32305891  0.58137699
   0.48630002  0.33182558  0.91361935
   0.33216958  0.84552812  0.08002233
   0.34148521  0.84621136  0.41488727
   0.33561090  0.84550007  0.74621037
   0.66778647  0.15422498  0.24694633
   0.67694197  0.15516151  0.58137724
   0.66817373  0.15447409  0.91361923
   0.58759663  0.12471057  0.07941436
   0.59817524  0.12570120  0.41303172
   0.59107606  0.12479282  0.74650670
   0.41101541  0.87548024  0.24442524
   0.42940678  0.87408795  0.57983683
   0.41245203  0.87531688  0.91254767
   0.87528978  0.46288562  0.07941423
   0.87429900  0.47247433  0.41303112
   0.87520748  0.46628208  0.74650651
   0.12451922  0.53553626  0.24442524
   0.12591186  0.55531835  0.57983735
   0.12468295  0.53713554  0.91254765
   0.53711505  0.41240455  0.07941440
   0.52752572  0.40182357  0.41303117
   0.53371704  0.40892475  0.74650662
   0.46446478  0.58898377  0.24442511
   0.44468127  0.57059387  0.57983730
   0.46286412  0.58754708  0.91254748
   0.00000017  0.00000023  0.09118314
   0.99999975  0.99999996  0.40196762
   0.99999999  0.99999937  0.76363612
   0.99999993  0.00000063  0.26156533
   0.99999992  0.00000008  0.92380599
   0.25082378  0.25060246  0.08100488
   0.23226792  0.22696502  0.40996055
   0.24782397  0.24501992  0.74842287
   0.75210596  0.75316775  0.24800711
   0.72386905  0.71675845  0.57830406
   0.74863541  0.74866014  0.91432149
   0.74939779  0.00022085  0.08100496
   0.77303502  0.00530322  0.40996056
   0.75497944  0.00280328  0.74842292
   0.24683271  0.99893893  0.24800704
   0.28324131  0.00711028  0.57830397
   0.25133966  0.99997585  0.91432141
   0.99977903  0.74917697  0.08100478
   0.99469697  0.76773233  0.40996052
   0.99719580  0.75217495  0.74842293
   0.00106195  0.24789500  0.24800697
   0.99288910  0.27613026  0.57830411
   0.00002470  0.25136415  0.91432154
   0.33333330  0.66666636  0.32960232
   0.33333360  0.66666691  0.66478596
   0.33333348  0.66666681  0.99805922
   0.66666617  0.33333269  0.32896905
   0.66666609  0.33333301  0.66423601
   0.66666652  0.33333292  0.99734176
   0.66666661  0.33333296  0.16476368
   0.66666786  0.33333466  0.49344189
   0.66666643  0.33333326  0.83180584
   0.33333371  0.66666707  0.16307722
   0.33333236  0.66666595  0.49309800
   0.33333369  0.66666733  0.83034612
   0.39894270  0.03030745  0.08044757
   0.41031337  0.03081426  0.41322820
   0.40256713  0.03017812  0.74700669
   0.59942283  0.96919675  0.24665318
   0.61902601  0.97159735  0.58059974
   0.60104225  0.96959691  0.91369990
   0.96969222  0.36863508  0.08044761
   0.96918542  0.37949886  0.41322801
   0.96982252  0.37238813  0.74700683
   0.03080375  0.63022695  0.24665313
   0.02840295  0.64742861  0.58059990
   0.03040310  0.63144592  0.91369985
   0.63136508  0.60105760  0.08044763
   0.62050001  0.58968541  0.41322811
   0.62761131  0.59743361  0.74700681
   0.36977354  0.40057634  0.24665309
   0.35257056  0.38097363  0.58059985
   0.36855416  0.39895686  0.91369985
   0.99999998  0.00000044  0.31032344
   0.99999994  0.99999986  0.97105213
   0.00000048  0.00000013  0.13844675
   0.00000016  0.99999965  0.81088291
 
 position of ions in cartesian coordinates  (Angst):
   2.85176954  0.69429007  0.41993706
   2.96264816  0.68028888  7.32321311
   2.90086486  0.70141381 14.23589844
   1.85638427  7.53765988  6.37508000
   2.08195168  7.58719582 13.28483643
   1.89428803  7.55878269 20.19681677
   7.52500013  2.12255535  0.41993647
   7.48168518  2.22557581  7.32321415
   7.49430190  2.16150351 14.23590443
  -2.67993187  6.11126973  6.37507516
  -2.83560447  6.28183830 13.28483594
  -2.71716645  6.13352830 20.19681441
   3.95146577  5.45556903  0.41993563
   3.88389727  5.36654326  7.32321745
   3.93308971  5.40949319 14.23590204
   0.82353248  2.89589961  6.37507700
   0.75365228  2.67578605 13.28483555
   0.82287421  2.85251025 20.19681619
   1.93192631  7.58797451  3.87627394
   2.13637726  7.62446364 10.82541404
   1.92706554  7.57950359 17.69880120
   2.87925437  0.70853102  2.91882272
   2.99974083  0.71974552  9.83938416
   2.90617401  0.69775038 16.73768404
  -2.76127214  6.15152868  3.87627027
  -2.89507927  6.31032804 10.82541265
  -2.75150072  6.15155081 17.69879918
   7.49891776  2.13924038  2.91882679
   7.42895313  2.23798598  9.83938655
   7.49480914  2.16793910 16.73768817
   0.82933651  2.80531799  3.87627279
   0.75870787  2.61003687 10.82541404
   0.82443497  2.81375455 17.69880183
   3.95005828  5.42464380  2.91882590
   3.89952562  5.31466100  9.83938925
   3.92726176  5.40671757 16.73768602
  -0.84869581  4.02569483  1.65922874
  -0.89645379  4.09710239  8.60249810
  -0.86499555  4.05439683 15.47234111
   5.62615534  4.24840041  5.12031840
   5.57796403  4.31638310 12.05459717
   5.62312177  4.24954140 18.94348403
   1.71407090  5.52456973  1.65922816
   1.67610171  5.44748633  8.60250464
   1.69736859  5.49610876 15.47233915
   3.05985676  2.74819269  5.12032010
   3.02507708  2.67247583 12.05459063
   3.06038898  2.74499731 18.94348656
  -0.86537266  6.99455541  1.65922698
  -0.77965146  7.00020744  8.60250096
  -0.83236662  6.99432335 15.47233668
   5.64221023  1.27581231  5.12032122
   5.72519211  1.28355963 12.05459573
   5.64471965  1.27787303 18.94348405
   5.01718756  1.03165696  1.64662099
   5.11350470  1.03985186  8.56402714
   5.05003070  1.03233738 15.47848075
  -0.25527862  7.24233161  5.06804747
  -0.07295173  7.23081402 12.02265601
  -0.24077560  7.24098027 18.92126572
   6.15012693  3.82917972  1.64661826
   6.09486649  3.90850143  8.56401463
   6.13311908  3.85727658 15.47847692
  -1.36833595  4.43017556  5.06804749
  -1.44951407  4.59382114 12.02266689
  -1.37441026  4.44340546 18.92126533
   3.16093058  3.41157961  1.64662180
   3.11986738  3.32404937  8.56401570
   3.14509210  3.38279321 15.47847912
   1.62360766  4.87231530  5.06804476
   1.52246407  4.72018653 12.02266571
   1.61517969  4.86043045 18.92126168
   0.00000054  0.00000190  1.89064138
   4.77607608  8.27240979  8.33461799
   4.77608113  8.27240495 15.83365162
   9.55215274  0.00000518  5.42343952
   9.55215531  0.00000063 19.15470192
   1.19901102  2.07308630  1.67959974
   1.13465679  1.87754776  8.50034775
   1.19701904  2.02690527 15.51821174
   3.58704569  6.23051257  5.14231589
   3.49121595  5.92931987 11.99087481
   3.57542313  6.19322374 18.95804505
   7.15731013  0.00182695  1.67960136
   7.35882288  0.04387040  8.50034785
   7.19829308  0.02318985 15.51821291
  -2.41322583  8.26363255  5.14231447
   2.67160599  0.05881918 11.99087291
  -2.37512717  8.27221040 18.95804337
   5.97191789  6.19749915  1.67959776
   5.83475140  6.35099672  8.50034703
   5.93292390  6.22229967 15.51821312
  -1.17382200  2.05068908  5.14231307
   8.16541233  2.28426277 11.99087570
  -1.20029893  2.07938738 18.95804619
   0.00000115  5.51493755  6.83415599
   0.00000138  5.51494214 13.78403799
   0.00000069  5.51494130 20.69430927
   4.77607656  2.75746475  6.82102532
   4.77607423  2.75746738 13.77263512
   4.77607876  2.75746661 20.67943316
   4.77607942  2.75746697  3.41630085
   4.77608330  2.75748100 10.23129585
   4.77607628  2.75746945 17.24712025
   0.00000162  5.51494344  3.38133292
  -0.00000584  5.51493418 10.22416540
   0.00000019  5.51494559 17.21685363
   3.66601234  0.25071570  1.66804422
   3.77220616  0.25490818  8.56810091
   3.70125115  0.24964578 15.48884790
   1.09682114  8.01759299  5.11424278
   1.27260837  8.03745175 12.03847471
   1.11037894  8.02090330 18.94515677
   7.50202184  3.04950058  1.66804495
   7.44529455  3.13937019  8.56809706
   7.48534156  3.08054736 15.48885072
  -2.71577102  5.21349583  5.11424173
  -2.82086024  5.35579500 12.03847801
  -2.72541994  5.22357963 18.94515558
   3.16019993  4.97219499  1.66804541
   3.11072956  4.87811955  8.56809911
   3.14165174  4.94221587 15.48885047
   1.61895074  3.31373179  5.11424087
   1.54824925  3.15157015 12.03847687
   1.61503782  3.30033474 18.94515568
   9.55215414  0.00000362  6.43441697
   4.77607836  8.27240898 20.13432936
   0.00000398  0.00000104  2.87063104
  -4.77607506  8.27240726 16.81329259
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   29731
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   29726
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   29726
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   29726

 maximum and minimum number of plane-waves per node :      2494     2440

 maximum number of plane-waves:     29731
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   33
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -33

 NGX is ok and might be reduce to  64
 NGY is ok and might be reduce to  64
 NGZ is ok and might be reduce to 134

 real space projection operators:
  total allocation   :      60724.00 KBytes
  max/ min on nodes  :       5675.96       4736.66


 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    66826. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24301. kBytes
   fftplans  :       2759. kBytes
   grid      :       4751. kBytes
   one-center:        171. kBytes
   wavefun   :       4844. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 67
  (NGX  =128   NGY  =128   NGZ  =280)
  gives a total of  64387 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     856.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          899
 Maximum index for augmentation-charges          709 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.150
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.01


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.72: real time    1.73
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    1.78

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.7931741E+04  (-0.3887310E+05)
 number of electron     856.0000000 magnetization 
 augmentation part      856.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -16679.39341828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.95165335
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.03229611
  eigenvalues    EBANDS =      -579.21146573
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      7931.74128131 eV

  energy without entropy =     7931.77357742  energy(sigma->0) =     7931.75742936


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




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


     EDDAV:  cpu time    2.11: real time    2.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.11: real time    2.12

 eigenvalue-minimisations  :  5292
 total energy-change (2. order) :-0.8259746E+04  (-0.8044433E+04)
 number of electron     856.0000000 magnetization 
 augmentation part      856.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -16679.39341828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.95165335
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8838.98940133
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -328.00435817 eV

  energy without entropy =     -328.00435817  energy(sigma->0) =     -328.00435817


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




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


     EDDAV:  cpu time    2.10: real time    2.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.10: real time    2.14

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) :-0.6660274E+03  (-0.6634457E+03)
 number of electron     856.0000000 magnetization 
 augmentation part      856.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -16679.39341828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.95165335
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9505.01684618
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -994.03180303 eV

  energy without entropy =     -994.03180303  energy(sigma->0) =     -994.03180303


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




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


     EDDAV:  cpu time    3.22: real time    3.23
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.22: real time    3.24

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) :-0.2953184E+02  (-0.2949288E+02)
 number of electron     856.0000000 magnetization 
 augmentation part      856.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -16679.39341828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.95165335
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9534.54869095
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =     -1023.56364780 eV

  energy without entropy =    -1023.56364780  energy(sigma->0) =    -1023.56364780


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




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


     EDDAV:  cpu time    2.58: real time    2.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.63: real time    2.64

 eigenvalue-minimisations  :  6732
 total energy-change (2. order) :-0.1893719E+01  (-0.1893411E+01)
 number of electron     856.0000042 magnetization 
 augmentation part      134.2595305 magnetization 

 Broyden mixing:
  rms(total) = 0.10135E+02    rms(broyden)= 0.10131E+02
  rms(prec ) = 0.10485E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -16679.39341828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3511.95165335
  PAW double counting   =     51591.48171708   -51282.52252593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9536.44241006
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.45736690 eV

  energy without entropy =    -1025.45736690  energy(sigma->0) =    -1025.45736690


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1060705E+03  (-0.5669802E+02)
 number of electron     856.0000031 magnetization 
 augmentation part      124.3955609 magnetization 

 Broyden mixing:
  rms(total) = 0.43894E+01    rms(broyden)= 0.43880E+01
  rms(prec ) = 0.44333E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2809
  1.2809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17739.75532770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3588.67826495
  PAW double counting   =     69211.99823078   -69053.35017359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8296.42544492
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -919.38683354 eV

  energy without entropy =     -919.38683354  energy(sigma->0) =     -919.38683354


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.00: real time    1.00
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  5587
 total energy-change (2. order) : 0.8632907E+00  (-0.2914680E+01)
 number of electron     856.0000031 magnetization 
 augmentation part      122.4938009 magnetization 

 Broyden mixing:
  rms(total) = 0.18907E+01    rms(broyden)= 0.18903E+01
  rms(prec ) = 0.19207E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5894
  1.1623  2.0166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17832.26573320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3595.97995887
  PAW double counting   =     86420.15196130   -86349.11599458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8122.74135219
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.52354286 eV

  energy without entropy =     -918.52354286  energy(sigma->0) =     -918.52354286


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.38

 eigenvalue-minimisations  :  4628
 total energy-change (2. order) : 0.2590100E+00  (-0.1037458E+01)
 number of electron     856.0000031 magnetization 
 augmentation part      123.0966661 magnetization 

 Broyden mixing:
  rms(total) = 0.36510E+00    rms(broyden)= 0.36497E+00
  rms(prec ) = 0.39267E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3966
  2.2164  0.9867  0.9867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17768.32762545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3591.87230716
  PAW double counting   =     99639.63577115   -99628.90243344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8122.01016927
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.26453290 eV

  energy without entropy =     -918.26453290  energy(sigma->0) =     -918.26453290


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.97: real time    0.97
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.52

 eigenvalue-minimisations  :  5387
 total energy-change (2. order) : 0.2700274E+00  (-0.1165589E+00)
 number of electron     856.0000031 magnetization 
 augmentation part      122.6967518 magnetization 

 Broyden mixing:
  rms(total) = 0.12805E+00    rms(broyden)= 0.12801E+00
  rms(prec ) = 0.14188E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4426
  2.3480  1.3345  1.1977  0.8902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17822.72762365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3595.71760782
  PAW double counting   =    101685.07154504  -101683.81998337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8061.70366832
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -917.99450553 eV

  energy without entropy =     -917.99450553  energy(sigma->0) =     -917.99450553


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  6054
 total energy-change (2. order) :-0.7497843E-01  (-0.8384729E-01)
 number of electron     856.0000031 magnetization 
 augmentation part      122.2845262 magnetization 

 Broyden mixing:
  rms(total) = 0.12082E+00    rms(broyden)= 0.12074E+00
  rms(prec ) = 0.12732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5405
  2.3432  2.3432  1.0730  1.0730  0.8703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17859.41690651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3598.15073772
  PAW double counting   =    102327.32913690  -102328.25021728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8025.34985173
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.06948396 eV

  energy without entropy =     -918.06948396  energy(sigma->0) =     -918.06948396


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  5963
 total energy-change (2. order) :-0.6643547E-02  (-0.2749204E-01)
 number of electron     856.0000031 magnetization 
 augmentation part      122.3434572 magnetization 

 Broyden mixing:
  rms(total) = 0.30638E-01    rms(broyden)= 0.30590E-01
  rms(prec ) = 0.34375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5773
  2.6584  2.6584  1.2781  1.0063  1.0063  0.8566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17849.97758225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.21988270
  PAW double counting   =    101807.57702221  -101805.21769167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.14537543
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.07612750 eV

  energy without entropy =     -918.07612750  energy(sigma->0) =     -918.07612750


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.16: real time    1.16
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.71

 eigenvalue-minimisations  :  6619
 total energy-change (2. order) :-0.6177628E-02  (-0.6334773E-02)
 number of electron     856.0000031 magnetization 
 augmentation part      122.2651927 magnetization 

 Broyden mixing:
  rms(total) = 0.19837E-01    rms(broyden)= 0.19831E-01
  rms(prec ) = 0.20985E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6865
  2.8534  2.8534  2.2912  0.9887  0.9887  1.0002  0.8298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17858.27613811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.66331663
  PAW double counting   =    101805.81625495  -101801.94798959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8030.80536594
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.08230513 eV

  energy without entropy =     -918.08230513  energy(sigma->0) =     -918.08230513


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.24: real time    1.25
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.79: real time    1.80

 eigenvalue-minimisations  :  7306
 total energy-change (2. order) :-0.2392143E-02  (-0.2495204E-02)
 number of electron     856.0000031 magnetization 
 augmentation part      122.2083411 magnetization 

 Broyden mixing:
  rms(total) = 0.48552E-02    rms(broyden)= 0.48394E-02
  rms(prec ) = 0.52661E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6931
  3.7958  2.5730  2.4156  0.9798  0.9798  0.9944  0.9944  0.8124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17862.29972887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.87248394
  PAW double counting   =    101926.88848015  -101921.84188588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8028.17166354
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.08469728 eV

  energy without entropy =     -918.08469728  energy(sigma->0) =     -918.08469728


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.25: real time    1.25
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.79: real time    1.80

 eigenvalue-minimisations  :  7436
 total energy-change (2. order) :-0.9252623E-03  (-0.9168112E-03)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1813977 magnetization 

 Broyden mixing:
  rms(total) = 0.35006E-02    rms(broyden)= 0.34933E-02
  rms(prec ) = 0.36713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7257
  4.5650  2.7903  2.3375  1.1909  0.9899  0.9899  0.9425  0.9425  0.7828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17863.61235638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.93355668
  PAW double counting   =    101940.83167022  -101935.21965400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.48645601
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.08562254 eV

  energy without entropy =     -918.08562254  energy(sigma->0) =     -918.08562254


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 18
  RMM-DIIS:  cpu time    1.26: real time    1.26
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.81

 eigenvalue-minimisations  :  7457
 total energy-change (2. order) :-0.2301147E-03  (-0.2381235E-03)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1724705 magnetization 

 Broyden mixing:
  rms(total) = 0.13582E-02    rms(broyden)= 0.13544E-02
  rms(prec ) = 0.14391E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7323
  4.3607  2.8759  2.3249  1.9794  0.9842  0.9842  1.1404  0.9517  0.9517  0.7702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17863.79895778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.92802886
  PAW double counting   =    101938.27812280  -101932.19843138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.76223209
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.08585265 eV

  energy without entropy =     -918.08585265  energy(sigma->0) =     -918.08585265


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.24: real time    1.25
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.79: real time    1.80

 eigenvalue-minimisations  :  7349
 total energy-change (2. order) :-0.9154589E-04  (-0.9788220E-04)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1657109 magnetization 

 Broyden mixing:
  rms(total) = 0.15459E-02    rms(broyden)= 0.15445E-02
  rms(prec ) = 0.16118E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7710
  4.8693  3.0257  2.3310  2.3310  1.5547  0.9855  0.9855  0.9726  0.9726  0.8087
  0.6447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17863.65907796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.92144801
  PAW double counting   =    101943.16566455  -101937.01070251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.97089322
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.08594420 eV

  energy without entropy =     -918.08594420  energy(sigma->0) =     -918.08594420


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.24: real time    1.25
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.79

 eigenvalue-minimisations  :  7224
 total energy-change (2. order) :-0.2481061E-04  (-0.2327369E-04)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1621988 magnetization 

 Broyden mixing:
  rms(total) = 0.59346E-03    rms(broyden)= 0.59261E-03
  rms(prec ) = 0.63451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7718
  4.8512  3.2364  2.6632  2.3557  1.7878  0.9814  0.9814  0.9797  0.9797  0.9388
  0.8250  0.6811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17863.76011131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.92533841
  PAW double counting   =    101946.54562579  -101940.23306640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8028.03137244
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.08596901 eV

  energy without entropy =     -918.08596901  energy(sigma->0) =     -918.08596901


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.75

 eigenvalue-minimisations  :  6889
 total energy-change (2. order) :-0.1098591E-04  (-0.9990866E-05)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1599052 magnetization 

 Broyden mixing:
  rms(total) = 0.57548E-03    rms(broyden)= 0.57505E-03
  rms(prec ) = 0.60894E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7941
  5.0285  3.6640  2.8399  2.3791  1.9098  0.9904  0.9904  1.1296  1.1296  0.9144
  0.9144  0.8001  0.6328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17863.84213293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.93140986
  PAW double counting   =    101946.93474371  -101940.57911509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8027.99850247
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.08598000 eV

  energy without entropy =     -918.08598000  energy(sigma->0) =     -918.08598000


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.68: real time    1.69

 eigenvalue-minimisations  :  6197
 total energy-change (2. order) :-0.4613932E-05  (-0.2417810E-05)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1593778 magnetization 

 Broyden mixing:
  rms(total) = 0.13944E-03    rms(broyden)= 0.13913E-03
  rms(prec ) = 0.15202E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7526
  4.9113  3.8679  2.8074  2.3139  2.1257  1.3722  0.9900  0.9900  0.9953  0.9611
  0.9611  0.8251  0.7767  0.6389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17863.86523489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.93206507
  PAW double counting   =    101946.19879532  -101939.79170497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8028.02752208
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.08598461 eV

  energy without entropy =     -918.08598461  energy(sigma->0) =     -918.08598461


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  4190
 total energy-change (2. order) :-0.9031210E-06  (-0.9784104E-06)
 number of electron     856.0000031 magnetization 
 augmentation part      122.1593778 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48431.06464235
  -Hartree energ DENC   =    -17863.85170865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.93125001
  PAW double counting   =    101946.45291492  -101940.04805827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8028.03800047
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.08598551 eV

  energy without entropy =     -918.08598551  energy(sigma->0) =     -918.08598551


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4652       2 -71.2826       3 -71.8334       4 -71.2024       5 -71.9492
       6 -71.5569       7 -71.4652       8 -71.2827       9 -71.8334      10 -71.2024
      11 -71.9492      12 -71.5569      13 -71.4652      14 -71.2826      15 -71.8334
      16 -71.2024      17 -71.9493      18 -71.5569      19 -71.2876      20 -71.8506
      21 -71.6467      22 -71.3564      23 -71.4521      24 -71.7465      25 -71.2876
      26 -71.8506      27 -71.6467      28 -71.3564      29 -71.4521      30 -71.7464
      31 -71.2876      32 -71.8507      33 -71.6467      34 -71.3564      35 -71.4521
      36 -71.7465      37 -71.6564      38 -71.5556      39 -72.0246      40 -71.4894
      41 -72.1987      42 -71.8455      43 -71.6564      44 -71.5556      45 -72.0246
      46 -71.4895      47 -72.1987      48 -71.8456      49 -71.6564      50 -71.5555
      51 -72.0246      52 -71.4895      53 -72.1987      54 -71.8456      55 -71.6402
      56 -71.4471      57 -71.9944      58 -71.4504      59 -72.2921      60 -71.8245
      61 -71.6402      62 -71.4471      63 -71.9944      64 -71.4504      65 -72.2921
      66 -71.8245      67 -71.6402      68 -71.4471      69 -71.9944      70 -71.4504
      71 -72.2920      72 -71.8245      73 -71.1003      74 -68.7513      75 -71.4119
      76 -70.4274      77 -71.3087      78 -44.5329      79 -43.9191      80 -44.8533
      81 -44.3414      82 -45.3519      83 -44.7324      84 -44.5329      85 -43.9191
      86 -44.8532      87 -44.3414      88 -45.3519      89 -44.7324      90 -44.5329
      91 -43.9191      92 -44.8532      93 -44.3415      94 -45.3519      95 -44.7324
      96 -44.6683      97 -45.3627      98 -44.9370      99 -44.5890     100 -45.2931
     101 -44.8938     102 -44.7721     103 -44.9722     104 -45.1087     105 -44.6608
     106 -45.0083     107 -45.0543     108 -86.4613     109 -86.3572     110 -86.8244
     111 -86.2901     112 -87.0000     113 -86.6499     114 -86.4613     115 -86.3572
     116 -86.8244     117 -86.2901     118 -87.0000     119 -86.6499     120 -86.4613
     121 -86.3572     122 -86.8244     123 -86.2902     124 -87.0000     125 -86.6499
     126 -34.2550     127 -36.0085     128 -35.7911     129 -36.0668
 
 
 
 E-fermi :   3.3248     XC(G=0):  -9.9320     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4842      2.00000
      2     -36.4817      2.00000
      3     -36.4817      2.00000
      4     -36.4784      2.00000
      5     -36.4090      2.00000
      6     -36.2229      2.00000
      7     -36.1725      2.00000
      8     -36.1369      2.00000
      9     -36.0889      2.00000
     10     -36.0504      2.00000
     11     -36.0113      2.00000
     12     -35.9830      2.00000
     13     -35.9796      2.00000
     14     -35.9796      2.00000
     15     -35.8850      2.00000
     16     -35.8590      2.00000
     17     -35.8564      2.00000
     18     -35.8564      2.00000
     19     -35.7878      2.00000
     20     -35.7736      2.00000
     21     -35.7075      2.00000
     22     -35.6602      2.00000
     23     -35.6575      2.00000
     24     -35.6575      2.00000
     25     -35.4669      2.00000
     26     -35.4637      2.00000
     27     -35.4637      2.00000
     28     -35.0669      2.00000
     29     -35.0586      2.00000
     30     -35.0586      2.00000
     31     -18.7016      2.00000
     32     -18.7016      2.00000
     33     -18.6885      2.00000
     34     -18.5886      2.00000
     35     -18.5284      2.00000
     36     -18.5284      2.00000
     37     -18.3930      2.00000
     38     -18.3315      2.00000
     39     -18.3315      2.00000
     40     -18.2072      2.00000
     41     -18.1934      2.00000
     42     -18.1449      2.00000
     43     -18.1449      2.00000
     44     -18.1187      2.00000
     45     -18.1187      2.00000
     46     -18.0293      2.00000
     47     -17.9494      2.00000
     48     -17.9494      2.00000
     49     -17.8621      2.00000
     50     -17.7809      2.00000
     51     -17.7696      2.00000
     52     -17.7696      2.00000
     53     -17.6807      2.00000
     54     -17.6193      2.00000
     55     -17.6157      2.00000
     56     -17.6157      2.00000
     57     -17.5432      2.00000
     58     -17.5432      2.00000
     59     -17.5235      2.00000
     60     -17.5016      2.00000
     61     -17.5016      2.00000
     62     -17.4529      2.00000
     63     -17.4380      2.00000
     64     -17.3986      2.00000
     65     -17.3986      2.00000
     66     -17.3632      2.00000
     67     -17.3433      2.00000
     68     -17.3365      2.00000
     69     -17.3365      2.00000
     70     -17.2819      2.00000
     71     -17.2819      2.00000
     72     -17.2751      2.00000
     73     -17.2667      2.00000
     74     -17.2667      2.00000
     75     -17.2125      2.00000
     76     -17.2125      2.00000
     77     -17.2072      2.00000
     78     -17.1895      2.00000
     79     -17.1563      2.00000
     80     -17.1563      2.00000
     81     -17.1246      2.00000
     82     -17.1241      2.00000
     83     -17.1241      2.00000
     84     -17.1026      2.00000
     85     -17.0914      2.00000
     86     -17.0914      2.00000
     87     -17.0767      2.00000
     88     -17.0730      2.00000
     89     -17.0730      2.00000
     90     -17.0453      2.00000
     91     -17.0453      2.00000
     92     -17.0298      2.00000
     93     -17.0162      2.00000
     94     -17.0035      2.00000
     95     -17.0035      2.00000
     96     -16.9765      2.00000
     97     -16.9591      2.00000
     98     -16.9591      2.00000
     99     -16.9331      2.00000
    100     -16.9302      2.00000
    101     -16.9302      2.00000
    102     -16.8992      2.00000
    103     -16.8992      2.00000
    104     -16.8742      2.00000
    105     -16.8742      2.00000
    106     -16.8696      2.00000
    107     -16.8205      2.00000
    108     -16.8205      2.00000
    109     -16.8173      2.00000
    110     -16.7919      2.00000
    111     -16.7919      2.00000
    112     -16.7810      2.00000
    113     -16.7705      2.00000
    114     -16.7705      2.00000
    115     -16.7688      2.00000
    116     -16.7353      2.00000
    117     -16.7100      2.00000
    118     -16.7100      2.00000
    119     -16.6669      2.00000
    120     -16.6276      2.00000
    121     -16.6276      2.00000
    122     -16.5912      2.00000
    123     -16.5912      2.00000
    124     -16.5591      2.00000
    125     -16.5575      2.00000
    126     -16.5575      2.00000
    127     -16.4968      2.00000
    128     -16.4102      2.00000
    129     -16.4102      2.00000
    130     -16.3885      2.00000
    131     -16.2900      2.00000
    132     -16.2900      2.00000
    133     -16.2659      2.00000
    134     -16.2543      2.00000
    135     -16.2543      2.00000
    136     -16.2072      2.00000
    137     -16.0720      2.00000
    138     -16.0720      2.00000
    139     -15.8538      2.00000
    140     -15.8404      2.00000
    141     -15.8404      2.00000
    142     -15.7339      2.00000
    143     -15.7339      2.00000
    144     -15.6974      2.00000
    145     -15.6281      2.00000
    146     -15.6246      2.00000
    147     -15.6246      2.00000
    148     -15.5356      2.00000
    149     -15.5356      2.00000
    150     -15.5074      2.00000
    151     -15.4681      2.00000
    152     -15.4615      2.00000
    153     -15.4615      2.00000
    154     -15.4531      2.00000
    155     -15.4452      2.00000
    156     -15.4451      2.00000
    157     -15.4403      2.00000
    158     -15.4125      2.00000
    159     -15.4125      2.00000
    160     -15.3129      2.00000
    161     -15.3129      2.00000
    162     -15.2901      2.00000
    163     -15.2797      2.00000
    164     -15.2553      2.00000
    165     -15.2553      2.00000
    166     -15.2351      2.00000
    167     -15.2234      2.00000
    168     -15.2234      2.00000
    169     -15.1706      2.00000
    170     -15.1706      2.00000
    171     -15.1568      2.00000
    172     -15.1243      2.00000
    173     -15.1243      2.00000
    174     -15.1045      2.00000
    175     -15.0709      2.00000
    176     -15.0709      2.00000
    177     -15.0580      2.00000
    178     -15.0384      2.00000
    179     -15.0384      2.00000
    180     -15.0235      2.00000
    181     -14.9840      2.00000
    182     -14.9839      2.00000
    183     -14.9751      2.00000
    184     -14.9658      2.00000
    185     -14.9347      2.00000
    186     -14.9347      2.00000
    187     -14.9300      2.00000
    188     -14.8828      2.00000
    189     -14.8828      2.00000
    190     -14.8671      2.00000
    191     -14.8313      2.00000
    192     -14.8028      2.00000
    193     -14.8028      2.00000
    194     -14.8007      2.00000
    195     -14.6657      2.00000
    196     -13.8970      2.00000
    197     -10.8705      2.00000
    198      -5.6131      2.00000
    199      -5.3562      2.00000
    200      -5.3320      2.00000
    201      -5.3319      2.00000
    202      -5.1767      2.00000
    203      -5.1643      2.00000
    204      -5.1643      2.00000
    205      -5.0043      2.00000
    206      -4.9903      2.00000
    207      -4.9903      2.00000
    208      -4.8930      2.00000
    209      -4.8068      2.00000
    210      -4.8068      2.00000
    211      -4.7129      2.00000
    212      -4.7129      2.00000
    213      -4.6872      2.00000
    214      -4.6122      2.00000
    215      -4.6122      2.00000
    216      -3.4209      2.00000
    217      -3.4209      2.00000
    218      -3.4089      2.00000
    219      -3.3073      2.00000
    220      -3.3073      2.00000
    221      -3.2959      2.00000
    222      -3.2401      2.00000
    223      -3.1487      2.00000
    224      -3.1404      2.00000
    225      -3.1404      2.00000
    226      -3.0980      2.00000
    227      -3.0348      2.00000
    228      -3.0348      2.00000
    229      -3.0144      2.00000
    230      -2.9900      2.00000
    231      -2.9900      2.00000
    232      -2.9383      2.00000
    233      -2.9383      2.00000
    234      -2.9280      2.00000
    235      -2.8920      2.00000
    236      -2.8787      2.00000
    237      -2.8573      2.00000
    238      -2.8573      2.00000
    239      -2.8450      2.00000
    240      -2.8450      2.00000
    241      -2.7959      2.00000
    242      -2.7897      2.00000
    243      -2.7897      2.00000
    244      -2.7574      2.00000
    245      -2.7326      2.00000
    246      -2.7326      2.00000
    247      -2.6752      2.00000
    248      -2.6752      2.00000
    249      -2.6724      2.00000
    250      -2.6432      2.00000
    251      -2.6110      2.00000
    252      -2.6110      2.00000
    253      -2.6013      2.00000
    254      -2.5198      2.00000
    255      -2.5198      2.00000
    256      -2.5195      2.00000
    257      -2.4837      2.00000
    258      -2.4582      2.00000
    259      -2.4582      2.00000
    260      -2.4350      2.00000
    261      -2.4267      2.00000
    262      -2.4267      2.00000
    263      -2.3633      2.00000
    264      -2.3314      2.00000
    265      -2.3314      2.00000
    266      -2.3043      2.00000
    267      -2.2505      2.00000
    268      -2.2505      2.00000
    269      -2.2185      2.00000
    270      -2.1981      2.00000
    271      -2.1981      2.00000
    272      -1.9903      2.00000
    273      -1.5129      2.00000
    274      -1.4876      2.00000
    275      -1.3319      2.00000
    276      -1.2807      2.00000
    277      -1.2489      2.00000
    278      -1.2489      2.00000
    279      -1.1292      2.00000
    280      -1.0478      2.00000
    281      -1.0478      2.00000
    282      -1.0350      2.00000
    283      -0.9648      2.00000
    284      -0.9313      2.00000
    285      -0.8916      2.00000
    286      -0.8833      2.00000
    287      -0.8833      2.00000
    288      -0.8471      2.00000
    289      -0.8262      2.00000
    290      -0.8262      2.00000
    291      -0.7659      2.00000
    292      -0.7659      2.00000
    293      -0.7520      2.00000
    294      -0.7414      2.00000
    295      -0.7414      2.00000
    296      -0.7082      2.00000
    297      -0.7082      2.00000
    298      -0.6477      2.00000
    299      -0.6241      2.00000
    300      -0.6241      2.00000
    301      -0.6126      2.00000
    302      -0.5915      2.00000
    303      -0.5915      2.00000
    304      -0.5368      2.00000
    305      -0.5280      2.00000
    306      -0.5280      2.00000
    307      -0.5081      2.00000
    308      -0.5081      2.00000
    309      -0.4901      2.00000
    310      -0.4571      2.00000
    311      -0.4133      2.00000
    312      -0.4133      2.00000
    313      -0.4011      2.00000
    314      -0.3673      2.00000
    315      -0.3673      2.00000
    316      -0.3442      2.00000
    317      -0.3442      2.00000
    318      -0.3086      2.00000
    319      -0.3086      2.00000
    320      -0.2778      2.00000
    321      -0.2754      2.00000
    322      -0.2754      2.00000
    323      -0.2452      2.00000
    324      -0.2016      2.00000
    325      -0.2016      2.00000
    326      -0.1778      2.00000
    327      -0.1778      2.00000
    328      -0.1335      2.00000
    329      -0.1335      2.00000
    330      -0.1216      2.00000
    331      -0.0894      2.00000
    332      -0.0894      2.00000
    333      -0.0611      2.00000
    334      -0.0424      2.00000
    335      -0.0424      2.00000
    336      -0.0201      2.00000
    337       0.0174      2.00000
    338       0.0174      2.00000
    339       0.0461      2.00000
    340       0.0629      2.00000
    341       0.0629      2.00000
    342       0.0924      2.00000
    343       0.1612      2.00000
    344       0.1612      2.00000
    345       0.1726      2.00000
    346       0.1913      2.00000
    347       0.1936      2.00000
    348       0.1936      2.00000
    349       0.2033      2.00000
    350       0.2911      2.00000
    351       0.2911      2.00000
    352       0.3293      2.00000
    353       0.3293      2.00000
    354       0.3424      2.00000
    355       0.3563      2.00000
    356       0.4108      2.00000
    357       0.4108      2.00000
    358       0.4900      2.00000
    359       0.4900      2.00000
    360       0.5483      2.00000
    361       0.6347      2.00000
    362       0.6508      2.00000
    363       0.6508      2.00000
    364       0.6792      2.00000
    365       0.6792      2.00000
    366       0.7074      2.00000
    367       0.8078      2.00000
    368       0.8078      2.00000
    369       0.8503      2.00000
    370       0.8503      2.00000
    371       0.9078      2.00000
    372       0.9344      2.00000
    373       0.9344      2.00000
    374       0.9701      2.00000
    375       0.9859      2.00000
    376       0.9859      2.00000
    377       1.0221      2.00000
    378       1.0221      2.00000
    379       1.0238      2.00000
    380       1.0420      2.00000
    381       1.0420      2.00000
    382       1.1122      2.00000
    383       1.1821      2.00000
    384       1.1821      2.00000
    385       1.1838      2.00000
    386       1.2268      2.00000
    387       1.2326      2.00000
    388       1.2326      2.00000
    389       1.2830      2.00000
    390       1.2830      2.00000
    391       1.2911      2.00000
    392       1.3194      2.00000
    393       1.3194      2.00000
    394       1.3703      2.00000
    395       1.3703      2.00000
    396       1.3897      2.00000
    397       1.4046      2.00000
    398       1.4046      2.00000
    399       1.4106      2.00000
    400       1.4366      2.00000
    401       1.4366      2.00000
    402       1.4370      2.00000
    403       1.4819      2.00000
    404       1.4820      2.00000
    405       1.4850      2.00000
    406       1.5162      2.00000
    407       1.5162      2.00000
    408       1.5434      2.00000
    409       1.5883      2.00000
    410       1.5883      2.00000
    411       1.6120      2.00000
    412       1.6120      2.00000
    413       1.6142      2.00000
    414       1.6623      2.00000
    415       1.6847      2.00000
    416       1.6847      2.00000
    417       1.7497      2.00000
    418       1.7497      2.00000
    419       1.7970      2.00000
    420       1.8636      2.00000
    421       1.9227      2.00000
    422       1.9227      2.00000
    423       1.9793      2.00000
    424       2.0112      2.00000
    425       2.0112      2.00000
    426       2.9671      2.00000
    427       2.9671      2.00000
    428       3.0556      2.00000
    429       6.2414      0.00000
    430       7.3135      0.00000
    431       7.8352      0.00000
    432       7.9510      0.00000
    433       7.9705      0.00000
    434       7.9706      0.00000
    435       8.0080      0.00000
    436       8.2465      0.00000
    437       8.3072      0.00000
    438       8.3074      0.00000
    439       8.3542      0.00000
    440       8.4364      0.00000
    441       8.4857      0.00000
    442       8.4912      0.00000
    443       8.4920      0.00000
    444       8.5235      0.00000
    445       8.5722      0.00000
    446       8.5763      0.00000
    447       8.6479      0.00000
    448       8.6528      0.00000
    449       8.6607      0.00000
    450       8.6879      0.00000
    451       8.6915      0.00000
    452       8.7137      0.00000
    453       8.7501      0.00000
    454       8.7518      0.00000
    455       8.7546      0.00000
    456       8.8144      0.00000
    457       8.8147      0.00000
    458       8.8220      0.00000
    459       8.8961      0.00000
    460       8.8976      0.00000
    461       8.9119      0.00000
    462       8.9497      0.00000
    463       8.9504      0.00000
    464       8.9602      0.00000
    465       9.0073      0.00000
    466       9.0119      0.00000
    467       9.0345      0.00000
    468       9.0864      0.00000
    469       9.0960      0.00000
    470       9.1276      0.00000
    471       9.1482      0.00000
    472       9.1864      0.00000
    473       9.2031      0.00000
    474       9.2136      0.00000
    475       9.2314      0.00000
    476       9.2373      0.00000
    477       9.2475      0.00000
    478       9.2612      0.00000
    479       9.2695      0.00000
    480       9.3389      0.00000
    481       9.3464      0.00000
    482       9.3528      0.00000
    483       9.3579      0.00000
    484       9.3675      0.00000
    485       9.3852      0.00000
    486       9.4117      0.00000
    487       9.4210      0.00000
    488       9.4371      0.00000
    489       9.4553      0.00000
    490       9.4710      0.00000
    491       9.4820      0.00000
    492       9.4955      0.00000
    493       9.5067      0.00000
    494       9.5382      0.00000
    495       9.5595      0.00000
    496       9.5758      0.00000
    497       9.5983      0.00000
    498       9.6127      0.00000
    499       9.6353      0.00000
    500       9.6568      0.00000
    501       9.6799      0.00000
    502       9.7024      0.00000
    503       9.7161      0.00000
    504       9.7279      0.00000
    505       9.7367      0.00000
    506       9.7548      0.00000
    507       9.7669      0.00000
    508       9.8052      0.00000
    509       9.8335      0.00000
    510       9.8575      0.00000
    511       9.8710      0.00000
    512       9.8815      0.00000
    513       9.9236      0.00000
    514       9.9399      0.00000
    515       9.9588      0.00000
    516      10.0042      0.00000
    517      10.0124      0.00000
    518      10.0438      0.00000
    519      10.0880      0.00000
    520      10.1078      0.00000
    521      10.1476      0.00000
    522      10.2489      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4839      2.00000
      2     -36.4821      2.00000
      3     -36.4818      2.00000
      4     -36.4782      2.00000
      5     -36.4090      2.00000
      6     -36.2229      2.00000
      7     -36.1725      2.00000
      8     -36.1369      2.00000
      9     -36.0889      2.00000
     10     -36.0504      2.00000
     11     -36.0113      2.00000
     12     -35.9830      2.00000
     13     -35.9796      2.00000
     14     -35.9796      2.00000
     15     -35.8850      2.00000
     16     -35.8590      2.00000
     17     -35.8564      2.00000
     18     -35.8564      2.00000
     19     -35.7878      2.00000
     20     -35.7736      2.00000
     21     -35.7075      2.00000
     22     -35.6602      2.00000
     23     -35.6575      2.00000
     24     -35.6575      2.00000
     25     -35.4669      2.00000
     26     -35.4637      2.00000
     27     -35.4637      2.00000
     28     -35.0669      2.00000
     29     -35.0586      2.00000
     30     -35.0586      2.00000
     31     -18.7565      2.00000
     32     -18.6877      2.00000
     33     -18.6351      2.00000
     34     -18.6076      2.00000
     35     -18.5324      2.00000
     36     -18.5015      2.00000
     37     -18.4222      2.00000
     38     -18.3406      2.00000
     39     -18.2984      2.00000
     40     -18.2340      2.00000
     41     -18.1946      2.00000
     42     -18.1525      2.00000
     43     -18.1351      2.00000
     44     -18.1174      2.00000
     45     -18.1036      2.00000
     46     -18.0641      2.00000
     47     -17.9759      2.00000
     48     -17.9162      2.00000
     49     -17.8395      2.00000
     50     -17.8225      2.00000
     51     -17.7635      2.00000
     52     -17.6946      2.00000
     53     -17.6735      2.00000
     54     -17.6126      2.00000
     55     -17.6009      2.00000
     56     -17.5874      2.00000
     57     -17.5760      2.00000
     58     -17.5627      2.00000
     59     -17.5294      2.00000
     60     -17.5143      2.00000
     61     -17.4685      2.00000
     62     -17.4620      2.00000
     63     -17.4366      2.00000
     64     -17.4160      2.00000
     65     -17.3859      2.00000
     66     -17.3578      2.00000
     67     -17.3411      2.00000
     68     -17.3265      2.00000
     69     -17.3170      2.00000
     70     -17.2953      2.00000
     71     -17.2822      2.00000
     72     -17.2764      2.00000
     73     -17.2680      2.00000
     74     -17.2503      2.00000
     75     -17.2395      2.00000
     76     -17.2338      2.00000
     77     -17.1950      2.00000
     78     -17.1810      2.00000
     79     -17.1610      2.00000
     80     -17.1543      2.00000
     81     -17.1471      2.00000
     82     -17.1306      2.00000
     83     -17.1228      2.00000
     84     -17.1047      2.00000
     85     -17.0969      2.00000
     86     -17.0871      2.00000
     87     -17.0805      2.00000
     88     -17.0708      2.00000
     89     -17.0659      2.00000
     90     -17.0583      2.00000
     91     -17.0475      2.00000
     92     -17.0290      2.00000
     93     -17.0216      2.00000
     94     -17.0087      2.00000
     95     -16.9925      2.00000
     96     -16.9847      2.00000
     97     -16.9652      2.00000
     98     -16.9568      2.00000
     99     -16.9363      2.00000
    100     -16.9332      2.00000
    101     -16.9136      2.00000
    102     -16.9018      2.00000
    103     -16.8876      2.00000
    104     -16.8838      2.00000
    105     -16.8820      2.00000
    106     -16.8617      2.00000
    107     -16.8503      2.00000
    108     -16.8338      2.00000
    109     -16.8273      2.00000
    110     -16.8077      2.00000
    111     -16.7864      2.00000
    112     -16.7780      2.00000
    113     -16.7676      2.00000
    114     -16.7587      2.00000
    115     -16.7422      2.00000
    116     -16.7240      2.00000
    117     -16.7162      2.00000
    118     -16.7095      2.00000
    119     -16.6858      2.00000
    120     -16.6437      2.00000
    121     -16.6267      2.00000
    122     -16.6011      2.00000
    123     -16.5782      2.00000
    124     -16.5740      2.00000
    125     -16.5552      2.00000
    126     -16.5265      2.00000
    127     -16.4809      2.00000
    128     -16.4303      2.00000
    129     -16.4192      2.00000
    130     -16.3889      2.00000
    131     -16.2963      2.00000
    132     -16.2892      2.00000
    133     -16.2769      2.00000
    134     -16.2693      2.00000
    135     -16.2437      2.00000
    136     -16.1869      2.00000
    137     -16.0755      2.00000
    138     -16.0370      2.00000
    139     -15.8633      2.00000
    140     -15.8437      2.00000
    141     -15.7965      2.00000
    142     -15.7408      2.00000
    143     -15.7033      2.00000
    144     -15.6865      2.00000
    145     -15.6644      2.00000
    146     -15.6418      2.00000
    147     -15.6116      2.00000
    148     -15.5579      2.00000
    149     -15.5362      2.00000
    150     -15.5166      2.00000
    151     -15.5034      2.00000
    152     -15.4719      2.00000
    153     -15.4602      2.00000
    154     -15.4553      2.00000
    155     -15.4339      2.00000
    156     -15.4321      2.00000
    157     -15.4260      2.00000
    158     -15.4107      2.00000
    159     -15.3949      2.00000
    160     -15.3243      2.00000
    161     -15.3102      2.00000
    162     -15.3068      2.00000
    163     -15.2845      2.00000
    164     -15.2645      2.00000
    165     -15.2468      2.00000
    166     -15.2413      2.00000
    167     -15.2166      2.00000
    168     -15.2030      2.00000
    169     -15.1852      2.00000
    170     -15.1734      2.00000
    171     -15.1452      2.00000
    172     -15.1385      2.00000
    173     -15.1225      2.00000
    174     -15.1133      2.00000
    175     -15.0899      2.00000
    176     -15.0692      2.00000
    177     -15.0564      2.00000
    178     -15.0345      2.00000
    179     -15.0253      2.00000
    180     -15.0236      2.00000
    181     -15.0048      2.00000
    182     -14.9816      2.00000
    183     -14.9636      2.00000
    184     -14.9602      2.00000
    185     -14.9519      2.00000
    186     -14.9300      2.00000
    187     -14.9194      2.00000
    188     -14.8859      2.00000
    189     -14.8657      2.00000
    190     -14.8623      2.00000
    191     -14.8400      2.00000
    192     -14.8082      2.00000
    193     -14.7987      2.00000
    194     -14.7825      2.00000
    195     -14.6589      2.00000
    196     -13.8912      2.00000
    197     -10.8686      2.00000
    198      -5.4992      2.00000
    199      -5.4183      2.00000
    200      -5.3480      2.00000
    201      -5.2973      2.00000
    202      -5.2000      2.00000
    203      -5.1751      2.00000
    204      -5.1182      2.00000
    205      -5.0217      2.00000
    206      -5.0018      2.00000
    207      -4.9436      2.00000
    208      -4.8698      2.00000
    209      -4.8437      2.00000
    210      -4.8219      2.00000
    211      -4.7462      2.00000
    212      -4.7219      2.00000
    213      -4.6996      2.00000
    214      -4.6281      2.00000
    215      -4.5656      2.00000
    216      -3.6587      2.00000
    217      -3.5594      2.00000
    218      -3.3946      2.00000
    219      -3.3610      2.00000
    220      -3.3143      2.00000
    221      -3.2624      2.00000
    222      -3.2103      2.00000
    223      -3.1763      2.00000
    224      -3.1740      2.00000
    225      -3.1218      2.00000
    226      -3.1120      2.00000
    227      -3.0864      2.00000
    228      -3.0696      2.00000
    229      -3.0497      2.00000
    230      -3.0112      2.00000
    231      -3.0068      2.00000
    232      -2.9836      2.00000
    233      -2.9748      2.00000
    234      -2.9395      2.00000
    235      -2.9312      2.00000
    236      -2.9021      2.00000
    237      -2.8862      2.00000
    238      -2.8544      2.00000
    239      -2.8182      2.00000
    240      -2.8137      2.00000
    241      -2.7897      2.00000
    242      -2.7857      2.00000
    243      -2.7683      2.00000
    244      -2.7429      2.00000
    245      -2.7379      2.00000
    246      -2.7114      2.00000
    247      -2.6904      2.00000
    248      -2.6541      2.00000
    249      -2.6388      2.00000
    250      -2.6242      2.00000
    251      -2.6155      2.00000
    252      -2.5797      2.00000
    253      -2.5678      2.00000
    254      -2.5630      2.00000
    255      -2.5188      2.00000
    256      -2.5012      2.00000
    257      -2.4828      2.00000
    258      -2.4618      2.00000
    259      -2.4403      2.00000
    260      -2.4262      2.00000
    261      -2.4076      2.00000
    262      -2.3940      2.00000
    263      -2.3522      2.00000
    264      -2.3041      2.00000
    265      -2.2695      2.00000
    266      -2.2601      2.00000
    267      -2.2107      2.00000
    268      -2.2055      2.00000
    269      -2.1421      2.00000
    270      -2.1330      2.00000
    271      -2.1170      2.00000
    272      -1.9791      2.00000
    273      -1.5071      2.00000
    274      -1.3773      2.00000
    275      -1.2876      2.00000
    276      -1.2210      2.00000
    277      -1.1915      2.00000
    278      -1.1741      2.00000
    279      -1.1615      2.00000
    280      -1.0535      2.00000
    281      -1.0120      2.00000
    282      -0.9952      2.00000
    283      -0.9642      2.00000
    284      -0.9437      2.00000
    285      -0.9109      2.00000
    286      -0.8785      2.00000
    287      -0.8581      2.00000
    288      -0.8401      2.00000
    289      -0.8236      2.00000
    290      -0.8126      2.00000
    291      -0.7928      2.00000
    292      -0.7804      2.00000
    293      -0.7672      2.00000
    294      -0.7574      2.00000
    295      -0.7214      2.00000
    296      -0.7066      2.00000
    297      -0.6937      2.00000
    298      -0.6553      2.00000
    299      -0.6446      2.00000
    300      -0.6177      2.00000
    301      -0.6026      2.00000
    302      -0.5793      2.00000
    303      -0.5662      2.00000
    304      -0.5432      2.00000
    305      -0.5311      2.00000
    306      -0.5212      2.00000
    307      -0.4976      2.00000
    308      -0.4826      2.00000
    309      -0.4567      2.00000
    310      -0.4489      2.00000
    311      -0.4354      2.00000
    312      -0.4191      2.00000
    313      -0.4176      2.00000
    314      -0.3852      2.00000
    315      -0.3690      2.00000
    316      -0.3631      2.00000
    317      -0.3455      2.00000
    318      -0.3366      2.00000
    319      -0.3167      2.00000
    320      -0.3134      2.00000
    321      -0.2922      2.00000
    322      -0.2530      2.00000
    323      -0.2453      2.00000
    324      -0.2239      2.00000
    325      -0.2182      2.00000
    326      -0.2003      2.00000
    327      -0.1909      2.00000
    328      -0.1842      2.00000
    329      -0.1574      2.00000
    330      -0.1398      2.00000
    331      -0.1207      2.00000
    332      -0.0988      2.00000
    333      -0.0878      2.00000
    334      -0.0720      2.00000
    335      -0.0562      2.00000
    336      -0.0502      2.00000
    337      -0.0162      2.00000
    338      -0.0053      2.00000
    339       0.0287      2.00000
    340       0.0452      2.00000
    341       0.0562      2.00000
    342       0.0873      2.00000
    343       0.1066      2.00000
    344       0.1346      2.00000
    345       0.1717      2.00000
    346       0.1792      2.00000
    347       0.1990      2.00000
    348       0.2172      2.00000
    349       0.2468      2.00000
    350       0.2820      2.00000
    351       0.3139      2.00000
    352       0.3265      2.00000
    353       0.3545      2.00000
    354       0.3837      2.00000
    355       0.4291      2.00000
    356       0.4452      2.00000
    357       0.4602      2.00000
    358       0.4958      2.00000
    359       0.5345      2.00000
    360       0.5950      2.00000
    361       0.6061      2.00000
    362       0.6240      2.00000
    363       0.6331      2.00000
    364       0.6785      2.00000
    365       0.6843      2.00000
    366       0.7263      2.00000
    367       0.7848      2.00000
    368       0.7965      2.00000
    369       0.8289      2.00000
    370       0.8781      2.00000
    371       0.9034      2.00000
    372       0.9472      2.00000
    373       0.9546      2.00000
    374       0.9596      2.00000
    375       0.9831      2.00000
    376       0.9918      2.00000
    377       1.0234      2.00000
    378       1.0343      2.00000
    379       1.0472      2.00000
    380       1.0749      2.00000
    381       1.1286      2.00000
    382       1.1376      2.00000
    383       1.1465      2.00000
    384       1.1574      2.00000
    385       1.1632      2.00000
    386       1.1876      2.00000
    387       1.1964      2.00000
    388       1.2056      2.00000
    389       1.2386      2.00000
    390       1.2617      2.00000
    391       1.2899      2.00000
    392       1.3017      2.00000
    393       1.3204      2.00000
    394       1.3416      2.00000
    395       1.3544      2.00000
    396       1.3712      2.00000
    397       1.3745      2.00000
    398       1.4002      2.00000
    399       1.4164      2.00000
    400       1.4217      2.00000
    401       1.4363      2.00000
    402       1.4522      2.00000
    403       1.4674      2.00000
    404       1.4803      2.00000
    405       1.4869      2.00000
    406       1.5189      2.00000
    407       1.5487      2.00000
    408       1.5633      2.00000
    409       1.5839      2.00000
    410       1.5935      2.00000
    411       1.6127      2.00000
    412       1.6318      2.00000
    413       1.6426      2.00000
    414       1.6646      2.00000
    415       1.7042      2.00000
    416       1.7179      2.00000
    417       1.7296      2.00000
    418       1.7578      2.00000
    419       1.7803      2.00000
    420       1.7838      2.00000
    421       1.8420      2.00000
    422       1.8992      2.00000
    423       1.9531      2.00000
    424       1.9735      2.00000
    425       2.0162      2.00000
    426       2.8810      2.00000
    427       2.9366      2.00000
    428       3.0632      2.00000
    429       6.5081      0.00000
    430       7.7052      0.00000
    431       7.7791      0.00000
    432       7.8721      0.00000
    433       7.9770      0.00000
    434       8.1019      0.00000
    435       8.1208      0.00000
    436       8.1874      0.00000
    437       8.2944      0.00000
    438       8.3307      0.00000
    439       8.3698      0.00000
    440       8.3818      0.00000
    441       8.4157      0.00000
    442       8.4503      0.00000
    443       8.4851      0.00000
    444       8.5278      0.00000
    445       8.5388      0.00000
    446       8.5874      0.00000
    447       8.5979      0.00000
    448       8.6489      0.00000
    449       8.6566      0.00000
    450       8.6701      0.00000
    451       8.7235      0.00000
    452       8.7460      0.00000
    453       8.7715      0.00000
    454       8.7907      0.00000
    455       8.8111      0.00000
    456       8.8137      0.00000
    457       8.8667      0.00000
    458       8.8744      0.00000
    459       8.8843      0.00000
    460       8.9097      0.00000
    461       8.9345      0.00000
    462       8.9476      0.00000
    463       8.9579      0.00000
    464       8.9860      0.00000
    465       9.0100      0.00000
    466       9.0285      0.00000
    467       9.0436      0.00000
    468       9.0709      0.00000
    469       9.0881      0.00000
    470       9.1044      0.00000
    471       9.1360      0.00000
    472       9.1473      0.00000
    473       9.1726      0.00000
    474       9.1758      0.00000
    475       9.1891      0.00000
    476       9.2130      0.00000
    477       9.2223      0.00000
    478       9.2347      0.00000
    479       9.2572      0.00000
    480       9.2623      0.00000
    481       9.2727      0.00000
    482       9.3020      0.00000
    483       9.3152      0.00000
    484       9.3358      0.00000
    485       9.3450      0.00000
    486       9.3529      0.00000
    487       9.3709      0.00000
    488       9.3897      0.00000
    489       9.4358      0.00000
    490       9.4491      0.00000
    491       9.4581      0.00000
    492       9.4780      0.00000
    493       9.4846      0.00000
    494       9.5143      0.00000
    495       9.5213      0.00000
    496       9.5413      0.00000
    497       9.5603      0.00000
    498       9.5712      0.00000
    499       9.5965      0.00000
    500       9.6274      0.00000
    501       9.6418      0.00000
    502       9.6474      0.00000
    503       9.6660      0.00000
    504       9.6774      0.00000
    505       9.7113      0.00000
    506       9.7206      0.00000
    507       9.7455      0.00000
    508       9.7882      0.00000
    509       9.8065      0.00000
    510       9.8205      0.00000
    511       9.8446      0.00000
    512       9.8606      0.00000
    513       9.8824      0.00000
    514       9.8962      0.00000
    515       9.9182      0.00000
    516       9.9577      0.00000
    517       9.9886      0.00000
    518      10.0058      0.00000
    519      10.0444      0.00000
    520      10.1022      0.00000
    521      10.1584      0.00000
    522      10.2103      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4839      2.00000
      2     -36.4822      2.00000
      3     -36.4818      2.00000
      4     -36.4782      2.00000
      5     -36.4090      2.00000
      6     -36.2229      2.00000
      7     -36.1725      2.00000
      8     -36.1369      2.00000
      9     -36.0889      2.00000
     10     -36.0504      2.00000
     11     -36.0113      2.00000
     12     -35.9830      2.00000
     13     -35.9796      2.00000
     14     -35.9796      2.00000
     15     -35.8850      2.00000
     16     -35.8590      2.00000
     17     -35.8564      2.00000
     18     -35.8563      2.00000
     19     -35.7878      2.00000
     20     -35.7736      2.00000
     21     -35.7075      2.00000
     22     -35.6602      2.00000
     23     -35.6575      2.00000
     24     -35.6575      2.00000
     25     -35.4669      2.00000
     26     -35.4637      2.00000
     27     -35.4637      2.00000
     28     -35.0669      2.00000
     29     -35.0586      2.00000
     30     -35.0586      2.00000
     31     -18.7565      2.00000
     32     -18.6877      2.00000
     33     -18.6351      2.00000
     34     -18.6076      2.00000
     35     -18.5324      2.00000
     36     -18.5015      2.00000
     37     -18.4222      2.00000
     38     -18.3406      2.00000
     39     -18.2984      2.00000
     40     -18.2340      2.00000
     41     -18.1946      2.00000
     42     -18.1525      2.00000
     43     -18.1351      2.00000
     44     -18.1174      2.00000
     45     -18.1036      2.00000
     46     -18.0641      2.00000
     47     -17.9759      2.00000
     48     -17.9162      2.00000
     49     -17.8395      2.00000
     50     -17.8225      2.00000
     51     -17.7635      2.00000
     52     -17.6946      2.00000
     53     -17.6735      2.00000
     54     -17.6126      2.00000
     55     -17.6009      2.00000
     56     -17.5874      2.00000
     57     -17.5760      2.00000
     58     -17.5627      2.00000
     59     -17.5294      2.00000
     60     -17.5143      2.00000
     61     -17.4685      2.00000
     62     -17.4620      2.00000
     63     -17.4366      2.00000
     64     -17.4160      2.00000
     65     -17.3859      2.00000
     66     -17.3578      2.00000
     67     -17.3411      2.00000
     68     -17.3265      2.00000
     69     -17.3170      2.00000
     70     -17.2953      2.00000
     71     -17.2822      2.00000
     72     -17.2764      2.00000
     73     -17.2680      2.00000
     74     -17.2503      2.00000
     75     -17.2395      2.00000
     76     -17.2338      2.00000
     77     -17.1950      2.00000
     78     -17.1810      2.00000
     79     -17.1610      2.00000
     80     -17.1543      2.00000
     81     -17.1471      2.00000
     82     -17.1306      2.00000
     83     -17.1228      2.00000
     84     -17.1047      2.00000
     85     -17.0969      2.00000
     86     -17.0871      2.00000
     87     -17.0805      2.00000
     88     -17.0708      2.00000
     89     -17.0659      2.00000
     90     -17.0583      2.00000
     91     -17.0475      2.00000
     92     -17.0290      2.00000
     93     -17.0216      2.00000
     94     -17.0087      2.00000
     95     -16.9925      2.00000
     96     -16.9847      2.00000
     97     -16.9652      2.00000
     98     -16.9568      2.00000
     99     -16.9363      2.00000
    100     -16.9332      2.00000
    101     -16.9136      2.00000
    102     -16.9018      2.00000
    103     -16.8876      2.00000
    104     -16.8838      2.00000
    105     -16.8820      2.00000
    106     -16.8617      2.00000
    107     -16.8503      2.00000
    108     -16.8338      2.00000
    109     -16.8273      2.00000
    110     -16.8077      2.00000
    111     -16.7864      2.00000
    112     -16.7780      2.00000
    113     -16.7676      2.00000
    114     -16.7587      2.00000
    115     -16.7422      2.00000
    116     -16.7240      2.00000
    117     -16.7162      2.00000
    118     -16.7095      2.00000
    119     -16.6858      2.00000
    120     -16.6437      2.00000
    121     -16.6267      2.00000
    122     -16.6011      2.00000
    123     -16.5782      2.00000
    124     -16.5740      2.00000
    125     -16.5552      2.00000
    126     -16.5265      2.00000
    127     -16.4809      2.00000
    128     -16.4303      2.00000
    129     -16.4192      2.00000
    130     -16.3889      2.00000
    131     -16.2963      2.00000
    132     -16.2892      2.00000
    133     -16.2769      2.00000
    134     -16.2693      2.00000
    135     -16.2437      2.00000
    136     -16.1869      2.00000
    137     -16.0755      2.00000
    138     -16.0370      2.00000
    139     -15.8633      2.00000
    140     -15.8437      2.00000
    141     -15.7965      2.00000
    142     -15.7408      2.00000
    143     -15.7033      2.00000
    144     -15.6865      2.00000
    145     -15.6644      2.00000
    146     -15.6418      2.00000
    147     -15.6116      2.00000
    148     -15.5579      2.00000
    149     -15.5362      2.00000
    150     -15.5166      2.00000
    151     -15.5034      2.00000
    152     -15.4719      2.00000
    153     -15.4602      2.00000
    154     -15.4553      2.00000
    155     -15.4340      2.00000
    156     -15.4321      2.00000
    157     -15.4260      2.00000
    158     -15.4107      2.00000
    159     -15.3949      2.00000
    160     -15.3243      2.00000
    161     -15.3102      2.00000
    162     -15.3068      2.00000
    163     -15.2845      2.00000
    164     -15.2645      2.00000
    165     -15.2468      2.00000
    166     -15.2413      2.00000
    167     -15.2166      2.00000
    168     -15.2030      2.00000
    169     -15.1852      2.00000
    170     -15.1734      2.00000
    171     -15.1452      2.00000
    172     -15.1385      2.00000
    173     -15.1225      2.00000
    174     -15.1133      2.00000
    175     -15.0899      2.00000
    176     -15.0692      2.00000
    177     -15.0564      2.00000
    178     -15.0345      2.00000
    179     -15.0253      2.00000
    180     -15.0236      2.00000
    181     -15.0048      2.00000
    182     -14.9816      2.00000
    183     -14.9636      2.00000
    184     -14.9602      2.00000
    185     -14.9519      2.00000
    186     -14.9300      2.00000
    187     -14.9194      2.00000
    188     -14.8859      2.00000
    189     -14.8657      2.00000
    190     -14.8623      2.00000
    191     -14.8400      2.00000
    192     -14.8082      2.00000
    193     -14.7987      2.00000
    194     -14.7825      2.00000
    195     -14.6589      2.00000
    196     -13.8912      2.00000
    197     -10.8686      2.00000
    198      -5.4992      2.00000
    199      -5.4183      2.00000
    200      -5.3480      2.00000
    201      -5.2973      2.00000
    202      -5.2000      2.00000
    203      -5.1751      2.00000
    204      -5.1182      2.00000
    205      -5.0217      2.00000
    206      -5.0018      2.00000
    207      -4.9436      2.00000
    208      -4.8698      2.00000
    209      -4.8437      2.00000
    210      -4.8219      2.00000
    211      -4.7462      2.00000
    212      -4.7219      2.00000
    213      -4.6996      2.00000
    214      -4.6281      2.00000
    215      -4.5656      2.00000
    216      -3.6587      2.00000
    217      -3.5594      2.00000
    218      -3.3946      2.00000
    219      -3.3610      2.00000
    220      -3.3143      2.00000
    221      -3.2624      2.00000
    222      -3.2103      2.00000
    223      -3.1763      2.00000
    224      -3.1741      2.00000
    225      -3.1217      2.00000
    226      -3.1120      2.00000
    227      -3.0864      2.00000
    228      -3.0696      2.00000
    229      -3.0497      2.00000
    230      -3.0112      2.00000
    231      -3.0068      2.00000
    232      -2.9836      2.00000
    233      -2.9748      2.00000
    234      -2.9395      2.00000
    235      -2.9312      2.00000
    236      -2.9021      2.00000
    237      -2.8862      2.00000
    238      -2.8544      2.00000
    239      -2.8182      2.00000
    240      -2.8137      2.00000
    241      -2.7897      2.00000
    242      -2.7857      2.00000
    243      -2.7683      2.00000
    244      -2.7429      2.00000
    245      -2.7379      2.00000
    246      -2.7114      2.00000
    247      -2.6904      2.00000
    248      -2.6541      2.00000
    249      -2.6388      2.00000
    250      -2.6242      2.00000
    251      -2.6155      2.00000
    252      -2.5797      2.00000
    253      -2.5678      2.00000
    254      -2.5630      2.00000
    255      -2.5188      2.00000
    256      -2.5012      2.00000
    257      -2.4828      2.00000
    258      -2.4618      2.00000
    259      -2.4403      2.00000
    260      -2.4262      2.00000
    261      -2.4076      2.00000
    262      -2.3940      2.00000
    263      -2.3522      2.00000
    264      -2.3041      2.00000
    265      -2.2695      2.00000
    266      -2.2601      2.00000
    267      -2.2107      2.00000
    268      -2.2055      2.00000
    269      -2.1421      2.00000
    270      -2.1331      2.00000
    271      -2.1170      2.00000
    272      -1.9791      2.00000
    273      -1.5071      2.00000
    274      -1.3773      2.00000
    275      -1.2876      2.00000
    276      -1.2210      2.00000
    277      -1.1915      2.00000
    278      -1.1741      2.00000
    279      -1.1616      2.00000
    280      -1.0535      2.00000
    281      -1.0120      2.00000
    282      -0.9952      2.00000
    283      -0.9642      2.00000
    284      -0.9437      2.00000
    285      -0.9109      2.00000
    286      -0.8785      2.00000
    287      -0.8581      2.00000
    288      -0.8401      2.00000
    289      -0.8236      2.00000
    290      -0.8126      2.00000
    291      -0.7928      2.00000
    292      -0.7804      2.00000
    293      -0.7672      2.00000
    294      -0.7574      2.00000
    295      -0.7214      2.00000
    296      -0.7066      2.00000
    297      -0.6937      2.00000
    298      -0.6553      2.00000
    299      -0.6446      2.00000
    300      -0.6177      2.00000
    301      -0.6026      2.00000
    302      -0.5793      2.00000
    303      -0.5662      2.00000
    304      -0.5432      2.00000
    305      -0.5311      2.00000
    306      -0.5212      2.00000
    307      -0.4976      2.00000
    308      -0.4826      2.00000
    309      -0.4567      2.00000
    310      -0.4489      2.00000
    311      -0.4354      2.00000
    312      -0.4191      2.00000
    313      -0.4176      2.00000
    314      -0.3852      2.00000
    315      -0.3690      2.00000
    316      -0.3631      2.00000
    317      -0.3455      2.00000
    318      -0.3366      2.00000
    319      -0.3167      2.00000
    320      -0.3134      2.00000
    321      -0.2922      2.00000
    322      -0.2530      2.00000
    323      -0.2453      2.00000
    324      -0.2239      2.00000
    325      -0.2182      2.00000
    326      -0.2003      2.00000
    327      -0.1909      2.00000
    328      -0.1842      2.00000
    329      -0.1573      2.00000
    330      -0.1398      2.00000
    331      -0.1207      2.00000
    332      -0.0988      2.00000
    333      -0.0878      2.00000
    334      -0.0720      2.00000
    335      -0.0562      2.00000
    336      -0.0502      2.00000
    337      -0.0162      2.00000
    338      -0.0053      2.00000
    339       0.0287      2.00000
    340       0.0452      2.00000
    341       0.0562      2.00000
    342       0.0873      2.00000
    343       0.1066      2.00000
    344       0.1346      2.00000
    345       0.1717      2.00000
    346       0.1791      2.00000
    347       0.1990      2.00000
    348       0.2172      2.00000
    349       0.2468      2.00000
    350       0.2820      2.00000
    351       0.3139      2.00000
    352       0.3265      2.00000
    353       0.3545      2.00000
    354       0.3837      2.00000
    355       0.4291      2.00000
    356       0.4452      2.00000
    357       0.4602      2.00000
    358       0.4958      2.00000
    359       0.5345      2.00000
    360       0.5950      2.00000
    361       0.6061      2.00000
    362       0.6240      2.00000
    363       0.6331      2.00000
    364       0.6785      2.00000
    365       0.6843      2.00000
    366       0.7263      2.00000
    367       0.7849      2.00000
    368       0.7965      2.00000
    369       0.8289      2.00000
    370       0.8780      2.00000
    371       0.9034      2.00000
    372       0.9472      2.00000
    373       0.9546      2.00000
    374       0.9596      2.00000
    375       0.9831      2.00000
    376       0.9918      2.00000
    377       1.0234      2.00000
    378       1.0343      2.00000
    379       1.0472      2.00000
    380       1.0749      2.00000
    381       1.1286      2.00000
    382       1.1376      2.00000
    383       1.1465      2.00000
    384       1.1574      2.00000
    385       1.1632      2.00000
    386       1.1876      2.00000
    387       1.1964      2.00000
    388       1.2056      2.00000
    389       1.2386      2.00000
    390       1.2617      2.00000
    391       1.2899      2.00000
    392       1.3017      2.00000
    393       1.3204      2.00000
    394       1.3416      2.00000
    395       1.3544      2.00000
    396       1.3712      2.00000
    397       1.3745      2.00000
    398       1.4002      2.00000
    399       1.4164      2.00000
    400       1.4217      2.00000
    401       1.4363      2.00000
    402       1.4522      2.00000
    403       1.4674      2.00000
    404       1.4803      2.00000
    405       1.4868      2.00000
    406       1.5189      2.00000
    407       1.5487      2.00000
    408       1.5633      2.00000
    409       1.5839      2.00000
    410       1.5935      2.00000
    411       1.6127      2.00000
    412       1.6317      2.00000
    413       1.6426      2.00000
    414       1.6646      2.00000
    415       1.7042      2.00000
    416       1.7179      2.00000
    417       1.7296      2.00000
    418       1.7578      2.00000
    419       1.7803      2.00000
    420       1.7838      2.00000
    421       1.8420      2.00000
    422       1.8992      2.00000
    423       1.9531      2.00000
    424       1.9735      2.00000
    425       2.0162      2.00000
    426       2.8810      2.00000
    427       2.9366      2.00000
    428       3.0632      2.00000
    429       6.5080      0.00000
    430       7.7057      0.00000
    431       7.7791      0.00000
    432       7.8716      0.00000
    433       7.9772      0.00000
    434       8.1020      0.00000
    435       8.1206      0.00000
    436       8.1881      0.00000
    437       8.2936      0.00000
    438       8.3297      0.00000
    439       8.3694      0.00000
    440       8.3812      0.00000
    441       8.4164      0.00000
    442       8.4498      0.00000
    443       8.4852      0.00000
    444       8.5277      0.00000
    445       8.5402      0.00000
    446       8.5873      0.00000
    447       8.5964      0.00000
    448       8.6498      0.00000
    449       8.6572      0.00000
    450       8.6665      0.00000
    451       8.7239      0.00000
    452       8.7438      0.00000
    453       8.7689      0.00000
    454       8.7895      0.00000
    455       8.8113      0.00000
    456       8.8125      0.00000
    457       8.8667      0.00000
    458       8.8748      0.00000
    459       8.8794      0.00000
    460       8.9099      0.00000
    461       8.9329      0.00000
    462       8.9461      0.00000
    463       8.9617      0.00000
    464       8.9898      0.00000
    465       9.0098      0.00000
    466       9.0228      0.00000
    467       9.0370      0.00000
    468       9.0744      0.00000
    469       9.0933      0.00000
    470       9.1090      0.00000
    471       9.1393      0.00000
    472       9.1524      0.00000
    473       9.1723      0.00000
    474       9.1825      0.00000
    475       9.1919      0.00000
    476       9.2118      0.00000
    477       9.2196      0.00000
    478       9.2339      0.00000
    479       9.2530      0.00000
    480       9.2661      0.00000
    481       9.2762      0.00000
    482       9.2990      0.00000
    483       9.3189      0.00000
    484       9.3411      0.00000
    485       9.3482      0.00000
    486       9.3605      0.00000
    487       9.3721      0.00000
    488       9.3864      0.00000
    489       9.4161      0.00000
    490       9.4313      0.00000
    491       9.4572      0.00000
    492       9.4743      0.00000
    493       9.4840      0.00000
    494       9.4962      0.00000
    495       9.5155      0.00000
    496       9.5342      0.00000
    497       9.5628      0.00000
    498       9.5713      0.00000
    499       9.6060      0.00000
    500       9.6148      0.00000
    501       9.6410      0.00000
    502       9.6565      0.00000
    503       9.6703      0.00000
    504       9.6805      0.00000
    505       9.7065      0.00000
    506       9.7226      0.00000
    507       9.7449      0.00000
    508       9.7770      0.00000
    509       9.7944      0.00000
    510       9.8016      0.00000
    511       9.8135      0.00000
    512       9.8503      0.00000
    513       9.8692      0.00000
    514       9.8934      0.00000
    515       9.9283      0.00000
    516       9.9498      0.00000
    517       9.9877      0.00000
    518      10.0223      0.00000
    519      10.0381      0.00000
    520      10.1047      0.00000
    521      10.1395      0.00000
    522      10.2411      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4839      2.00000
      2     -36.4821      2.00000
      3     -36.4818      2.00000
      4     -36.4782      2.00000
      5     -36.4090      2.00000
      6     -36.2229      2.00000
      7     -36.1725      2.00000
      8     -36.1369      2.00000
      9     -36.0889      2.00000
     10     -36.0504      2.00000
     11     -36.0113      2.00000
     12     -35.9830      2.00000
     13     -35.9796      2.00000
     14     -35.9796      2.00000
     15     -35.8850      2.00000
     16     -35.8590      2.00000
     17     -35.8564      2.00000
     18     -35.8563      2.00000
     19     -35.7878      2.00000
     20     -35.7736      2.00000
     21     -35.7075      2.00000
     22     -35.6602      2.00000
     23     -35.6575      2.00000
     24     -35.6574      2.00000
     25     -35.4669      2.00000
     26     -35.4637      2.00000
     27     -35.4637      2.00000
     28     -35.0669      2.00000
     29     -35.0586      2.00000
     30     -35.0586      2.00000
     31     -18.7565      2.00000
     32     -18.6877      2.00000
     33     -18.6351      2.00000
     34     -18.6076      2.00000
     35     -18.5324      2.00000
     36     -18.5015      2.00000
     37     -18.4222      2.00000
     38     -18.3407      2.00000
     39     -18.2984      2.00000
     40     -18.2340      2.00000
     41     -18.1946      2.00000
     42     -18.1525      2.00000
     43     -18.1351      2.00000
     44     -18.1174      2.00000
     45     -18.1036      2.00000
     46     -18.0641      2.00000
     47     -17.9759      2.00000
     48     -17.9162      2.00000
     49     -17.8395      2.00000
     50     -17.8225      2.00000
     51     -17.7635      2.00000
     52     -17.6946      2.00000
     53     -17.6735      2.00000
     54     -17.6126      2.00000
     55     -17.6009      2.00000
     56     -17.5874      2.00000
     57     -17.5760      2.00000
     58     -17.5627      2.00000
     59     -17.5294      2.00000
     60     -17.5143      2.00000
     61     -17.4685      2.00000
     62     -17.4620      2.00000
     63     -17.4366      2.00000
     64     -17.4160      2.00000
     65     -17.3859      2.00000
     66     -17.3578      2.00000
     67     -17.3411      2.00000
     68     -17.3265      2.00000
     69     -17.3170      2.00000
     70     -17.2953      2.00000
     71     -17.2822      2.00000
     72     -17.2764      2.00000
     73     -17.2680      2.00000
     74     -17.2503      2.00000
     75     -17.2395      2.00000
     76     -17.2338      2.00000
     77     -17.1950      2.00000
     78     -17.1810      2.00000
     79     -17.1610      2.00000
     80     -17.1543      2.00000
     81     -17.1471      2.00000
     82     -17.1306      2.00000
     83     -17.1228      2.00000
     84     -17.1047      2.00000
     85     -17.0969      2.00000
     86     -17.0871      2.00000
     87     -17.0805      2.00000
     88     -17.0708      2.00000
     89     -17.0659      2.00000
     90     -17.0583      2.00000
     91     -17.0475      2.00000
     92     -17.0290      2.00000
     93     -17.0216      2.00000
     94     -17.0087      2.00000
     95     -16.9925      2.00000
     96     -16.9847      2.00000
     97     -16.9652      2.00000
     98     -16.9568      2.00000
     99     -16.9363      2.00000
    100     -16.9332      2.00000
    101     -16.9136      2.00000
    102     -16.9018      2.00000
    103     -16.8876      2.00000
    104     -16.8838      2.00000
    105     -16.8820      2.00000
    106     -16.8617      2.00000
    107     -16.8503      2.00000
    108     -16.8338      2.00000
    109     -16.8273      2.00000
    110     -16.8077      2.00000
    111     -16.7864      2.00000
    112     -16.7780      2.00000
    113     -16.7676      2.00000
    114     -16.7587      2.00000
    115     -16.7422      2.00000
    116     -16.7240      2.00000
    117     -16.7162      2.00000
    118     -16.7095      2.00000
    119     -16.6858      2.00000
    120     -16.6437      2.00000
    121     -16.6267      2.00000
    122     -16.6011      2.00000
    123     -16.5782      2.00000
    124     -16.5740      2.00000
    125     -16.5552      2.00000
    126     -16.5265      2.00000
    127     -16.4809      2.00000
    128     -16.4303      2.00000
    129     -16.4192      2.00000
    130     -16.3889      2.00000
    131     -16.2963      2.00000
    132     -16.2892      2.00000
    133     -16.2769      2.00000
    134     -16.2693      2.00000
    135     -16.2437      2.00000
    136     -16.1869      2.00000
    137     -16.0755      2.00000
    138     -16.0370      2.00000
    139     -15.8633      2.00000
    140     -15.8437      2.00000
    141     -15.7965      2.00000
    142     -15.7408      2.00000
    143     -15.7033      2.00000
    144     -15.6864      2.00000
    145     -15.6644      2.00000
    146     -15.6418      2.00000
    147     -15.6117      2.00000
    148     -15.5579      2.00000
    149     -15.5362      2.00000
    150     -15.5166      2.00000
    151     -15.5034      2.00000
    152     -15.4719      2.00000
    153     -15.4602      2.00000
    154     -15.4553      2.00000
    155     -15.4339      2.00000
    156     -15.4321      2.00000
    157     -15.4260      2.00000
    158     -15.4107      2.00000
    159     -15.3949      2.00000
    160     -15.3243      2.00000
    161     -15.3102      2.00000
    162     -15.3068      2.00000
    163     -15.2845      2.00000
    164     -15.2645      2.00000
    165     -15.2468      2.00000
    166     -15.2413      2.00000
    167     -15.2165      2.00000
    168     -15.2030      2.00000
    169     -15.1852      2.00000
    170     -15.1734      2.00000
    171     -15.1452      2.00000
    172     -15.1385      2.00000
    173     -15.1225      2.00000
    174     -15.1133      2.00000
    175     -15.0899      2.00000
    176     -15.0692      2.00000
    177     -15.0564      2.00000
    178     -15.0345      2.00000
    179     -15.0253      2.00000
    180     -15.0235      2.00000
    181     -15.0048      2.00000
    182     -14.9816      2.00000
    183     -14.9636      2.00000
    184     -14.9602      2.00000
    185     -14.9519      2.00000
    186     -14.9300      2.00000
    187     -14.9194      2.00000
    188     -14.8858      2.00000
    189     -14.8657      2.00000
    190     -14.8623      2.00000
    191     -14.8400      2.00000
    192     -14.8082      2.00000
    193     -14.7987      2.00000
    194     -14.7825      2.00000
    195     -14.6589      2.00000
    196     -13.8912      2.00000
    197     -10.8686      2.00000
    198      -5.4992      2.00000
    199      -5.4183      2.00000
    200      -5.3480      2.00000
    201      -5.2973      2.00000
    202      -5.2000      2.00000
    203      -5.1751      2.00000
    204      -5.1182      2.00000
    205      -5.0217      2.00000
    206      -5.0018      2.00000
    207      -4.9436      2.00000
    208      -4.8698      2.00000
    209      -4.8437      2.00000
    210      -4.8219      2.00000
    211      -4.7462      2.00000
    212      -4.7219      2.00000
    213      -4.6996      2.00000
    214      -4.6281      2.00000
    215      -4.5656      2.00000
    216      -3.6587      2.00000
    217      -3.5594      2.00000
    218      -3.3946      2.00000
    219      -3.3610      2.00000
    220      -3.3143      2.00000
    221      -3.2624      2.00000
    222      -3.2103      2.00000
    223      -3.1763      2.00000
    224      -3.1740      2.00000
    225      -3.1218      2.00000
    226      -3.1120      2.00000
    227      -3.0864      2.00000
    228      -3.0696      2.00000
    229      -3.0497      2.00000
    230      -3.0112      2.00000
    231      -3.0068      2.00000
    232      -2.9836      2.00000
    233      -2.9748      2.00000
    234      -2.9395      2.00000
    235      -2.9312      2.00000
    236      -2.9021      2.00000
    237      -2.8862      2.00000
    238      -2.8544      2.00000
    239      -2.8182      2.00000
    240      -2.8137      2.00000
    241      -2.7897      2.00000
    242      -2.7857      2.00000
    243      -2.7683      2.00000
    244      -2.7429      2.00000
    245      -2.7379      2.00000
    246      -2.7114      2.00000
    247      -2.6904      2.00000
    248      -2.6541      2.00000
    249      -2.6388      2.00000
    250      -2.6242      2.00000
    251      -2.6155      2.00000
    252      -2.5797      2.00000
    253      -2.5678      2.00000
    254      -2.5630      2.00000
    255      -2.5188      2.00000
    256      -2.5012      2.00000
    257      -2.4828      2.00000
    258      -2.4618      2.00000
    259      -2.4403      2.00000
    260      -2.4262      2.00000
    261      -2.4076      2.00000
    262      -2.3940      2.00000
    263      -2.3522      2.00000
    264      -2.3041      2.00000
    265      -2.2695      2.00000
    266      -2.2601      2.00000
    267      -2.2107      2.00000
    268      -2.2055      2.00000
    269      -2.1421      2.00000
    270      -2.1330      2.00000
    271      -2.1170      2.00000
    272      -1.9791      2.00000
    273      -1.5071      2.00000
    274      -1.3773      2.00000
    275      -1.2876      2.00000
    276      -1.2210      2.00000
    277      -1.1915      2.00000
    278      -1.1741      2.00000
    279      -1.1615      2.00000
    280      -1.0535      2.00000
    281      -1.0120      2.00000
    282      -0.9952      2.00000
    283      -0.9642      2.00000
    284      -0.9437      2.00000
    285      -0.9109      2.00000
    286      -0.8785      2.00000
    287      -0.8581      2.00000
    288      -0.8401      2.00000
    289      -0.8236      2.00000
    290      -0.8126      2.00000
    291      -0.7928      2.00000
    292      -0.7804      2.00000
    293      -0.7672      2.00000
    294      -0.7574      2.00000
    295      -0.7214      2.00000
    296      -0.7066      2.00000
    297      -0.6937      2.00000
    298      -0.6553      2.00000
    299      -0.6446      2.00000
    300      -0.6177      2.00000
    301      -0.6026      2.00000
    302      -0.5793      2.00000
    303      -0.5662      2.00000
    304      -0.5432      2.00000
    305      -0.5311      2.00000
    306      -0.5212      2.00000
    307      -0.4976      2.00000
    308      -0.4826      2.00000
    309      -0.4567      2.00000
    310      -0.4489      2.00000
    311      -0.4354      2.00000
    312      -0.4191      2.00000
    313      -0.4176      2.00000
    314      -0.3852      2.00000
    315      -0.3690      2.00000
    316      -0.3631      2.00000
    317      -0.3455      2.00000
    318      -0.3366      2.00000
    319      -0.3167      2.00000
    320      -0.3134      2.00000
    321      -0.2922      2.00000
    322      -0.2530      2.00000
    323      -0.2453      2.00000
    324      -0.2239      2.00000
    325      -0.2182      2.00000
    326      -0.2003      2.00000
    327      -0.1909      2.00000
    328      -0.1842      2.00000
    329      -0.1573      2.00000
    330      -0.1398      2.00000
    331      -0.1207      2.00000
    332      -0.0988      2.00000
    333      -0.0878      2.00000
    334      -0.0720      2.00000
    335      -0.0562      2.00000
    336      -0.0502      2.00000
    337      -0.0162      2.00000
    338      -0.0053      2.00000
    339       0.0287      2.00000
    340       0.0452      2.00000
    341       0.0562      2.00000
    342       0.0873      2.00000
    343       0.1066      2.00000
    344       0.1346      2.00000
    345       0.1717      2.00000
    346       0.1791      2.00000
    347       0.1990      2.00000
    348       0.2172      2.00000
    349       0.2468      2.00000
    350       0.2820      2.00000
    351       0.3139      2.00000
    352       0.3265      2.00000
    353       0.3545      2.00000
    354       0.3837      2.00000
    355       0.4291      2.00000
    356       0.4452      2.00000
    357       0.4602      2.00000
    358       0.4958      2.00000
    359       0.5345      2.00000
    360       0.5950      2.00000
    361       0.6061      2.00000
    362       0.6240      2.00000
    363       0.6331      2.00000
    364       0.6785      2.00000
    365       0.6843      2.00000
    366       0.7263      2.00000
    367       0.7848      2.00000
    368       0.7965      2.00000
    369       0.8289      2.00000
    370       0.8781      2.00000
    371       0.9034      2.00000
    372       0.9472      2.00000
    373       0.9546      2.00000
    374       0.9596      2.00000
    375       0.9831      2.00000
    376       0.9918      2.00000
    377       1.0234      2.00000
    378       1.0343      2.00000
    379       1.0472      2.00000
    380       1.0749      2.00000
    381       1.1286      2.00000
    382       1.1376      2.00000
    383       1.1465      2.00000
    384       1.1574      2.00000
    385       1.1632      2.00000
    386       1.1876      2.00000
    387       1.1964      2.00000
    388       1.2056      2.00000
    389       1.2386      2.00000
    390       1.2617      2.00000
    391       1.2899      2.00000
    392       1.3017      2.00000
    393       1.3204      2.00000
    394       1.3416      2.00000
    395       1.3544      2.00000
    396       1.3712      2.00000
    397       1.3745      2.00000
    398       1.4002      2.00000
    399       1.4164      2.00000
    400       1.4217      2.00000
    401       1.4363      2.00000
    402       1.4522      2.00000
    403       1.4674      2.00000
    404       1.4803      2.00000
    405       1.4868      2.00000
    406       1.5189      2.00000
    407       1.5487      2.00000
    408       1.5633      2.00000
    409       1.5839      2.00000
    410       1.5935      2.00000
    411       1.6127      2.00000
    412       1.6318      2.00000
    413       1.6426      2.00000
    414       1.6646      2.00000
    415       1.7042      2.00000
    416       1.7179      2.00000
    417       1.7296      2.00000
    418       1.7578      2.00000
    419       1.7803      2.00000
    420       1.7838      2.00000
    421       1.8420      2.00000
    422       1.8992      2.00000
    423       1.9531      2.00000
    424       1.9735      2.00000
    425       2.0162      2.00000
    426       2.8810      2.00000
    427       2.9366      2.00000
    428       3.0632      2.00000
    429       6.5080      0.00000
    430       7.7052      0.00000
    431       7.7791      0.00000
    432       7.8717      0.00000
    433       7.9770      0.00000
    434       8.1022      0.00000
    435       8.1208      0.00000
    436       8.1873      0.00000
    437       8.2937      0.00000
    438       8.3304      0.00000
    439       8.3694      0.00000
    440       8.3812      0.00000
    441       8.4155      0.00000
    442       8.4500      0.00000
    443       8.4853      0.00000
    444       8.5285      0.00000
    445       8.5400      0.00000
    446       8.5855      0.00000
    447       8.5982      0.00000
    448       8.6503      0.00000
    449       8.6564      0.00000
    450       8.6682      0.00000
    451       8.7248      0.00000
    452       8.7439      0.00000
    453       8.7696      0.00000
    454       8.7906      0.00000
    455       8.8110      0.00000
    456       8.8140      0.00000
    457       8.8648      0.00000
    458       8.8754      0.00000
    459       8.8793      0.00000
    460       8.9115      0.00000
    461       8.9347      0.00000
    462       8.9432      0.00000
    463       8.9553      0.00000
    464       8.9858      0.00000
    465       9.0092      0.00000
    466       9.0238      0.00000
    467       9.0371      0.00000
    468       9.0738      0.00000
    469       9.0886      0.00000
    470       9.1067      0.00000
    471       9.1360      0.00000
    472       9.1472      0.00000
    473       9.1658      0.00000
    474       9.1770      0.00000
    475       9.1919      0.00000
    476       9.2065      0.00000
    477       9.2149      0.00000
    478       9.2257      0.00000
    479       9.2466      0.00000
    480       9.2581      0.00000
    481       9.2754      0.00000
    482       9.2964      0.00000
    483       9.3026      0.00000
    484       9.3364      0.00000
    485       9.3472      0.00000
    486       9.3593      0.00000
    487       9.3682      0.00000
    488       9.3864      0.00000
    489       9.4257      0.00000
    490       9.4411      0.00000
    491       9.4532      0.00000
    492       9.4643      0.00000
    493       9.4772      0.00000
    494       9.4963      0.00000
    495       9.5186      0.00000
    496       9.5271      0.00000
    497       9.5555      0.00000
    498       9.5838      0.00000
    499       9.5947      0.00000
    500       9.6196      0.00000
    501       9.6352      0.00000
    502       9.6480      0.00000
    503       9.6610      0.00000
    504       9.6878      0.00000
    505       9.7092      0.00000
    506       9.7194      0.00000
    507       9.7380      0.00000
    508       9.7682      0.00000
    509       9.7779      0.00000
    510       9.8158      0.00000
    511       9.8243      0.00000
    512       9.8468      0.00000
    513       9.8557      0.00000
    514       9.8843      0.00000
    515       9.9122      0.00000
    516       9.9535      0.00000
    517       9.9898      0.00000
    518      10.0130      0.00000
    519      10.0351      0.00000
    520      10.1037      0.00000
    521      10.1625      0.00000
    522      10.1969      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
 12.370 -15.066   0.024  -0.065  -0.042  -0.030   0.082   0.053
-15.066  18.370  -0.030   0.083   0.053   0.038  -0.105  -0.067
  0.024  -0.030  -8.558   0.027   0.020  10.296  -0.036  -0.026
 -0.065   0.083   0.027  -8.637  -0.052  -0.036  10.401   0.069
 -0.042   0.053   0.020  -0.052  -8.586  -0.026   0.069  10.333
 -0.030   0.038  10.296  -0.036  -0.026 -12.237   0.048   0.035
  0.082  -0.105  -0.036  10.401   0.069   0.048 -12.378  -0.093
  0.053  -0.067  -0.026   0.069  10.333   0.035  -0.093 -12.287
 total augmentation occupancy for first ion, spin component:           1
  2.922   0.524  -0.089   0.248   0.160  -0.039   0.109   0.070
  0.524   0.138  -0.084   0.231   0.149  -0.021   0.061   0.039
 -0.089  -0.084   2.213  -0.039  -0.043   0.264  -0.037  -0.030
  0.248   0.231  -0.039   2.384   0.111  -0.037   0.381   0.078
  0.160   0.149  -0.043   0.111   2.260  -0.030   0.078   0.303
 -0.039  -0.021   0.264  -0.037  -0.030   0.036  -0.011  -0.009
  0.109   0.061  -0.037   0.381   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.303  -0.009   0.023   0.048


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


    CHARGE:  cpu time    0.05: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16516.99083-16516.98795-15397.54401    -0.00957    -0.00039     0.00174
  Hartree  5759.41581  5759.42013  6345.00895    -0.00338    -0.00006     0.00179
  E(xc)   -4017.55198 -4017.55209 -4013.27634    -0.00012    -0.00000     0.00000
  Local   -2356.27320 -2356.28389 -4022.70665     0.00961     0.00039    -0.00352
  n-local -2152.40733 -2152.40728 -2164.59951     0.00046    -0.00002    -0.00013
  augment  1155.69996  1155.70216  1158.29135     0.00140     0.00002     0.00002
  Kinetic 14973.45031 14973.44974 14937.01963     0.00005     0.00010     0.00013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.59082   -39.59273   -42.74014    -0.00155     0.00003     0.00004
  in kB     -38.71479   -38.71667   -41.79443    -0.00152     0.00003     0.00004
  external pressure =      -39.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.937E+02 0.258E+01 0.111E+03   -.111E+03 0.718E+01 -.138E+03   0.170E+02 -.974E+01 0.265E+02   -.873E-04 0.290E-04 -.288E-03
   0.831E+02 0.560E+01 0.636E+02   -.101E+03 0.388E+01 -.914E+02   0.174E+02 -.944E+01 0.277E+02   -.908E-04 0.804E-04 -.386E-03
   0.132E+03 0.179E+02 0.136E+03   -.150E+03 -.794E+01 -.163E+03   0.175E+02 -.993E+01 0.264E+02   0.206E-03 0.963E-04 0.451E-03
   -.747E+02 0.224E+01 -.140E+03   0.907E+02 -.129E+02 0.169E+03   -.160E+02 0.106E+02 -.281E+02   0.628E-04 -.784E-04 0.166E-03
   -.152E+03 -.859E+01 -.710E+02   0.170E+03 -.148E+01 0.983E+02   -.175E+02 0.101E+02 -.272E+02   -.301E-03 -.127E-03 0.199E-03
   -.892E+02 -.295E+01 -.896E+02   0.106E+03 -.732E+01 0.118E+03   -.169E+02 0.102E+02 -.279E+02   0.112E-03 -.704E-04 -.215E-03
   -.491E+02 0.799E+02 0.111E+03   0.492E+02 -.996E+02 -.138E+03   -.832E-01 0.196E+02 0.265E+02   0.164E-04 -.112E-03 -.309E-03
   -.464E+02 0.691E+02 0.636E+02   0.469E+02 -.890E+02 -.914E+02   -.525E+00 0.198E+02 0.277E+02   -.162E-04 -.111E-03 -.384E-03
   -.817E+02 0.106E+03 0.136E+03   0.818E+02 -.126E+03 -.163E+03   -.135E+00 0.201E+02 0.264E+02   -.194E-03 0.139E-03 0.456E-03
   0.354E+02 -.658E+02 -.140E+03   -.342E+02 0.850E+02 0.169E+03   -.119E+01 -.191E+02 -.281E+02   0.397E-04 0.911E-04 0.176E-03
   0.837E+02 -.128E+03 -.710E+02   -.837E+02 0.148E+03 0.983E+02   0.454E-01 -.202E+02 -.272E+02   0.264E-03 -.194E-03 0.204E-03
   0.472E+02 -.758E+02 -.896E+02   -.467E+02 0.956E+02 0.118E+03   -.430E+00 -.197E+02 -.279E+02   0.698E-05 0.127E-03 -.213E-03
   -.446E+02 -.825E+02 0.111E+03   0.616E+02 0.924E+02 -.138E+03   -.170E+02 -.988E+01 0.265E+02   0.831E-04 0.686E-04 -.309E-03
   -.367E+02 -.747E+02 0.636E+02   0.536E+02 0.851E+02 -.914E+02   -.169E+02 -.104E+02 0.277E+02   0.118E-03 0.437E-04 -.386E-03
   -.507E+02 -.124E+03 0.136E+03   0.681E+02 0.134E+03 -.163E+03   -.173E+02 -.102E+02 0.264E+02   -.115E-04 -.239E-03 0.454E-03
   0.393E+02 0.636E+02 -.140E+03   -.565E+02 -.721E+02 0.169E+03   0.172E+02 0.855E+01 -.281E+02   -.117E-03 -.181E-04 0.167E-03
   0.688E+02 0.136E+03 -.710E+02   -.863E+02 -.146E+03 0.983E+02   0.175E+02 0.101E+02 -.272E+02   0.419E-04 0.328E-03 0.196E-03
   0.420E+02 0.787E+02 -.896E+02   -.594E+02 -.882E+02 0.118E+03   0.173E+02 0.950E+01 -.279E+02   -.119E-03 -.566E-04 -.209E-03
   -.940E+02 -.336E+01 0.914E+02   0.112E+03 -.616E+01 -.118E+03   -.175E+02 0.950E+01 0.264E+02   -.341E-05 -.358E-04 0.465E-03
   -.151E+03 -.153E+02 0.751E+02   0.170E+03 0.669E+01 -.104E+03   -.189E+02 0.858E+01 0.288E+02   -.195E-03 -.135E-03 -.769E-03
   -.931E+02 -.114E+01 0.133E+03   0.110E+03 -.863E+01 -.160E+03   -.171E+02 0.975E+01 0.266E+02   0.827E-04 -.842E-04 0.140E-03
   0.883E+02 0.279E+01 -.110E+03   -.105E+03 0.736E+01 0.138E+03   0.169E+02 -.101E+02 -.280E+02   -.481E-04 0.486E-04 0.362E-03
   0.124E+03 0.120E+02 -.134E+03   -.141E+03 -.142E+01 0.159E+03   0.168E+02 -.106E+02 -.250E+02   0.143E-03 0.489E-04 -.703E-03
   0.928E+02 0.703E+01 -.681E+02   -.110E+03 0.283E+01 0.961E+02   0.171E+02 -.983E+01 -.279E+02   -.810E-04 0.582E-04 0.547E-03
   0.499E+02 -.797E+02 0.914E+02   -.504E+02 0.996E+02 -.118E+03   0.508E+00 -.199E+02 0.264E+02   0.296E-04 0.189E-04 0.470E-03
   0.889E+02 -.123E+03 0.751E+02   -.909E+02 0.144E+03 -.104E+03   0.202E+01 -.207E+02 0.288E+02   0.214E-03 -.984E-04 -.774E-03
   0.475E+02 -.800E+02 0.133E+03   -.476E+02 0.998E+02 -.160E+03   0.931E-01 -.197E+02 0.266E+02   0.328E-04 0.110E-03 0.124E-03
   -.466E+02 0.751E+02 -.110E+03   0.463E+02 -.949E+02 0.138E+03   0.295E+00 0.197E+02 -.280E+02   -.191E-04 -.936E-04 0.395E-03
   -.723E+02 0.101E+03 -.134E+03   0.716E+02 -.121E+03 0.159E+03   0.796E+00 0.198E+02 -.250E+02   -.111E-03 0.120E-03 -.732E-03
   -.525E+02 0.769E+02 -.681E+02   0.525E+02 -.966E+02 0.961E+02   -.330E-01 0.197E+02 -.279E+02   -.676E-05 -.890E-04 0.547E-03
   0.441E+02 0.831E+02 0.914E+02   -.611E+02 -.935E+02 -.118E+03   0.170E+02 0.104E+02 0.264E+02   -.350E-04 0.147E-04 0.456E-03
   0.624E+02 0.139E+03 0.751E+02   -.793E+02 -.151E+03 -.104E+03   0.169E+02 0.121E+02 0.288E+02   -.212E-04 0.240E-03 -.771E-03
   0.456E+02 0.812E+02 0.133E+03   -.626E+02 -.911E+02 -.160E+03   0.170E+02 0.991E+01 0.266E+02   -.114E-03 -.197E-04 0.131E-03
   -.418E+02 -.779E+02 -.110E+03   0.590E+02 0.875E+02 0.138E+03   -.172E+02 -.961E+01 -.280E+02   0.833E-04 0.264E-04 0.382E-03
   -.515E+02 -.113E+03 -.134E+03   0.691E+02 0.123E+03 0.159E+03   -.176E+02 -.922E+01 -.250E+02   -.323E-04 -.152E-03 -.693E-03
   -.403E+02 -.839E+02 -.681E+02   0.574E+02 0.938E+02 0.961E+02   -.171E+02 -.989E+01 -.279E+02   0.945E-04 0.433E-04 0.557E-03
   -.640E+02 -.258E+02 0.372E+01   0.898E+02 0.452E+02 -.371E+01   -.257E+02 -.193E+02 -.141E-01   0.172E-03 0.174E-03 0.130E-04
   -.690E+02 -.175E+02 -.429E+02   0.954E+02 0.362E+02 0.427E+02   -.263E+02 -.186E+02 0.165E+00   0.171E-03 0.255E-03 -.550E-03
   -.682E+02 -.203E+02 0.376E+02   0.941E+02 0.397E+02 -.376E+02   -.259E+02 -.192E+02 -.312E-01   0.126E-03 0.232E-03 0.575E-03
   0.645E+02 0.243E+02 -.171E+02   -.904E+02 -.434E+02 0.173E+02   0.259E+02 0.190E+02 -.210E+00   -.147E-03 -.191E-03 0.429E-03
   0.560E+02 0.147E+02 -.105E+01   -.800E+02 -.363E+02 0.913E+00   0.239E+02 0.215E+02 0.140E+00   -.791E-04 -.306E-03 -.320E-03
   0.645E+02 0.260E+02 0.204E+02   -.903E+02 -.454E+02 -.202E+02   0.257E+02 0.193E+02 -.247E+00   -.142E-03 -.170E-03 -.108E-03
   0.543E+02 -.426E+02 0.372E+01   -.840E+02 0.552E+02 -.371E+01   0.296E+02 -.126E+02 -.140E-01   -.230E-03 0.666E-04 0.888E-05
   0.497E+02 -.510E+02 -.429E+02   -.791E+02 0.645E+02 0.427E+02   0.293E+02 -.134E+02 0.165E+00   -.320E-03 0.245E-04 -.551E-03
   0.517E+02 -.489E+02 0.376E+02   -.814E+02 0.617E+02 -.376E+02   0.296E+02 -.128E+02 -.311E-01   -.269E-03 -.118E-04 0.572E-03
   -.533E+02 0.437E+02 -.171E+02   0.828E+02 -.566E+02 0.173E+02   -.294E+02 0.129E+02 -.210E+00   0.257E-03 -.339E-04 0.426E-03
   -.408E+02 0.411E+02 -.104E+01   0.714E+02 -.512E+02 0.910E+00   -.306E+02 0.100E+02 0.140E+00   0.305E-03 0.845E-04 -.318E-03
   -.548E+02 0.428E+02 0.204E+02   0.845E+02 -.555E+02 -.202E+02   -.296E+02 0.126E+02 -.247E+00   0.227E-03 -.347E-04 -.109E-03
   0.969E+01 0.683E+02 0.372E+01   -.575E+01 -.100E+03 -.371E+01   -.391E+01 0.319E+02 -.141E-01   0.586E-04 -.223E-03 0.131E-04
   0.193E+02 0.685E+02 -.429E+02   -.163E+02 -.101E+03 0.427E+02   -.300E+01 0.321E+02 0.165E+00   0.135E-03 -.292E-03 -.562E-03
   0.165E+02 0.692E+02 0.376E+02   -.127E+02 -.101E+03 -.376E+02   -.372E+01 0.320E+02 -.312E-01   0.141E-03 -.236E-03 0.577E-03
   -.112E+02 -.680E+02 -.171E+02   0.766E+01 0.100E+03 0.173E+02   0.349E+01 -.319E+02 -.210E+00   -.867E-04 0.227E-03 0.425E-03
   -.152E+02 -.559E+02 -.104E+01   0.861E+01 0.874E+02 0.911E+00   0.661E+01 -.315E+02 0.140E+00   -.228E-03 0.225E-03 -.325E-03
   -.970E+01 -.689E+02 0.204E+02   0.580E+01 0.101E+03 -.202E+02   0.388E+01 -.319E+02 -.247E+00   -.681E-04 0.202E-03 -.111E-03
   -.866E+02 0.116E+02 0.456E+01   0.115E+03 0.339E+01 -.478E+01   -.284E+02 -.149E+02 0.228E+00   0.129E-03 0.132E-03 0.342E-04
   -.104E+03 0.313E+02 -.373E+02   0.134E+03 -.167E+02 0.368E+02   -.301E+02 -.145E+02 0.570E+00   0.119E-03 0.255E-03 -.543E-03
   -.907E+02 0.187E+02 0.327E+02   0.119E+03 -.357E+01 -.326E+02   -.285E+02 -.151E+02 -.434E-01   0.128E-03 0.154E-03 0.499E-03
   0.880E+02 -.134E+02 -.144E+02   -.117E+03 -.132E+01 0.135E+02   0.288E+02 0.146E+02 0.892E+00   -.155E-03 -.161E-03 0.413E-03
   0.720E+02 0.819E+01 0.374E+00   -.983E+02 -.243E+02 -.961E+00   0.261E+02 0.160E+02 0.582E+00   -.178E-03 -.399E-04 -.324E-03
   0.862E+02 -.107E+02 0.242E+02   -.115E+03 -.433E+01 -.245E+02   0.284E+02 0.150E+02 0.301E+00   -.190E-03 -.179E-03 -.118E-03
   0.333E+02 -.808E+02 0.456E+01   -.605E+02 0.980E+02 -.479E+01   0.271E+02 -.171E+02 0.228E+00   -.196E-03 0.484E-04 0.379E-04
   0.247E+02 -.105E+03 -.373E+02   -.524E+02 0.124E+03 0.368E+02   0.277E+02 -.188E+02 0.571E+00   -.256E-03 -.249E-04 -.541E-03
   0.292E+02 -.879E+02 0.327E+02   -.566E+02 0.105E+03 -.326E+02   0.273E+02 -.172E+02 -.432E-01   -.192E-03 0.370E-04 0.493E-03
   -.324E+02 0.829E+02 -.144E+02   0.596E+02 -.101E+03 0.135E+02   -.271E+02 0.176E+02 0.893E+00   0.211E-03 -.674E-04 0.420E-03
   -.431E+02 0.583E+02 0.372E+00   0.702E+02 -.729E+02 -.958E+00   -.270E+02 0.146E+02 0.581E+00   0.126E-03 -.125E-03 -.329E-03
   -.338E+02 0.800E+02 0.242E+02   0.611E+02 -.971E+02 -.245E+02   -.272E+02 0.171E+02 0.301E+00   0.258E-03 -.861E-04 -.120E-03
   0.533E+02 0.692E+02 0.456E+01   -.546E+02 -.101E+03 -.478E+01   0.128E+01 0.320E+02 0.228E+00   0.574E-04 -.185E-03 0.350E-04
   0.789E+02 0.741E+02 -.373E+02   -.814E+02 -.108E+03 0.368E+02   0.249E+01 0.334E+02 0.570E+00   0.163E-03 -.233E-03 -.537E-03
   0.615E+02 0.692E+02 0.327E+02   -.628E+02 -.102E+03 -.326E+02   0.123E+01 0.322E+02 -.433E-01   0.737E-04 -.186E-03 0.496E-03
   -.556E+02 -.695E+02 -.144E+02   0.573E+02 0.102E+03 0.135E+02   -.170E+01 -.322E+02 0.893E+00   -.537E-04 0.232E-03 0.413E-03
   -.289E+02 -.665E+02 0.373E+00   0.281E+02 0.972E+02 -.959E+00   0.842E+00 -.306E+02 0.581E+00   0.460E-04 0.158E-03 -.322E-03
   -.523E+02 -.693E+02 0.242E+02   0.536E+02 0.101E+03 -.245E+02   -.122E+01 -.321E+02 0.301E+00   -.549E-04 0.271E-03 -.115E-03
   0.284E-03 -.642E-03 0.362E+02   -.408E-03 0.678E-03 -.690E+02   0.131E-03 -.349E-04 0.327E+02   -.300E-05 0.341E-05 -.171E-05
   0.289E-03 0.255E-03 -.956E+02   -.287E-03 -.247E-03 0.960E+02   0.332E-05 0.151E-04 -.434E+00   0.709E-06 -.369E-05 -.499E-03
   -.300E-03 -.825E-04 0.106E+03   0.255E-03 -.193E-04 -.139E+03   0.432E-04 0.102E-03 0.325E+02   0.326E-05 -.253E-05 0.661E-03
   0.680E-03 0.308E-03 0.298E+02   -.691E-03 -.278E-03 -.571E+02   0.186E-04 -.144E-04 0.273E+02   -.769E-05 0.877E-06 0.544E-03
   0.689E-03 0.834E-03 0.516E+02   -.727E-03 -.801E-03 -.843E+02   0.450E-04 -.344E-04 0.327E+02   -.491E-05 -.213E-05 -.154E-03
   0.107E+03 0.469E+02 0.182E+02   -.105E+03 -.477E+02 -.176E+02   -.193E+01 0.806E+00 -.610E+00   -.167E-03 0.382E-04 -.115E-03
   0.105E+03 0.249E+02 -.127E+03   -.105E+03 -.283E+02 0.125E+03   -.246E+00 0.341E+01 0.124E+01   0.208E-04 0.120E-03 -.856E-03
   0.127E+03 0.658E+02 0.101E+03   -.125E+03 -.668E+02 -.100E+03   -.178E+01 0.999E+00 -.630E+00   -.419E-04 0.240E-03 0.861E-03
   -.104E+03 -.382E+02 -.133E+02   0.102E+03 0.393E+02 0.138E+02   0.185E+01 -.115E+01 -.490E+00   0.243E-04 -.712E-04 0.587E-03
   -.152E+03 -.190E+03 -.198E+02   0.149E+03 0.188E+03 0.189E+02   0.317E+01 0.221E+01 0.882E+00   -.167E-03 -.351E-03 -.447E-03
   -.107E+03 -.473E+02 0.480E+02   0.105E+03 0.480E+02 -.474E+02   0.199E+01 -.740E+00 -.588E+00   0.956E-04 -.328E-04 -.200E-03
   -.940E+02 0.689E+02 0.182E+02   0.937E+02 -.669E+02 -.176E+02   0.267E+00 -.207E+01 -.610E+00   0.452E-04 -.149E-03 -.112E-03
   -.740E+02 0.785E+02 -.127E+03   0.769E+02 -.766E+02 0.125E+03   -.283E+01 -.192E+01 0.124E+01   -.118E-03 -.328E-04 -.867E-03
   -.121E+03 0.772E+02 0.101E+03   0.121E+03 -.752E+02 -.100E+03   0.240E-01 -.204E+01 -.630E+00   -.186E-03 -.159E-03 0.861E-03
   0.850E+02 -.710E+02 -.133E+02   -.851E+02 0.688E+02 0.138E+02   0.694E-01 0.218E+01 -.490E+00   0.442E-04 0.435E-04 0.601E-03
   0.241E+03 -.368E+02 -.198E+02   -.237E+03 0.352E+02 0.189E+02   -.350E+01 0.164E+01 0.882E+00   0.383E-03 0.188E-04 -.440E-03
   0.944E+02 -.689E+02 0.480E+02   -.940E+02 0.668E+02 -.474E+02   -.354E+00 0.209E+01 -.588E+00   -.259E-04 0.895E-04 -.207E-03
   -.127E+02 -.116E+03 0.182E+02   0.111E+02 0.115E+03 -.176E+02   0.166E+01 0.127E+01 -.610E+00   0.114E-03 0.112E-03 -.118E-03
   -.310E+02 -.103E+03 -.127E+03   0.279E+02 0.105E+03 0.125E+03   0.307E+01 -.149E+01 0.124E+01   0.940E-04 -.831E-04 -.859E-03
   -.659E+01 -.143E+03 0.101E+03   0.484E+01 0.142E+03 -.100E+03   0.175E+01 0.104E+01 -.630E+00   0.230E-03 -.843E-04 0.857E-03
   0.189E+02 0.109E+03 -.133E+02   -.170E+02 -.108E+03 0.138E+02   -.192E+01 -.103E+01 -.490E+00   -.759E-04 0.194E-04 0.588E-03
   -.884E+02 0.227E+03 -.198E+02   0.881E+02 -.223E+03 0.189E+02   0.331E+00 -.385E+01 0.882E+00   -.214E-03 0.327E-03 -.436E-03
   0.125E+02 0.116E+03 0.480E+02   -.109E+02 -.115E+03 -.474E+02   -.164E+01 -.135E+01 -.588E+00   -.800E-04 -.675E-04 -.199E-03
   0.536E-03 -.587E-03 -.109E+03   -.470E-03 0.627E-03 0.109E+03   -.423E-04 -.204E-04 -.290E+00   -.621E-05 -.400E-05 -.602E-04
   0.111E-02 0.435E-03 0.410E+01   -.103E-02 -.433E-03 -.336E+01   -.563E-04 0.464E-05 -.731E+00   -.693E-05 -.332E-05 0.313E-03
   0.324E-03 0.206E-02 -.224E+02   -.342E-03 -.205E-02 0.231E+02   0.157E-04 -.180E-04 -.661E+00   0.123E-05 -.267E-06 -.476E-03
   -.196E-02 -.210E-02 0.690E+01   0.193E-02 0.209E-02 -.725E+01   0.374E-04 0.259E-04 0.344E+00   0.364E-05 -.144E-05 0.744E-06
   -.128E-02 -.803E-03 0.983E+02   0.126E-02 0.808E-03 -.976E+02   0.247E-04 0.602E-05 -.672E+00   -.121E-05 0.460E-06 0.403E-03
   -.480E-03 -.219E-02 0.827E+02   0.500E-03 0.216E-02 -.822E+02   -.154E-04 0.422E-04 -.449E+00   0.584E-05 -.157E-06 -.356E-03
   -.146E-03 -.231E-02 -.565E+02   0.191E-03 0.231E-02 0.571E+02   -.423E-04 0.159E-04 -.571E+00   0.738E-05 0.113E-05 0.540E-03
   0.595E-03 0.284E-02 -.136E+03   -.598E-03 -.277E-02 0.134E+03   -.874E-05 -.858E-04 0.205E+01   0.136E-06 0.334E-05 -.804E-03
   -.164E-02 -.161E-02 0.147E+01   0.164E-02 0.158E-02 -.787E+00   0.728E-05 0.257E-04 -.671E+00   0.323E-05 0.140E-05 0.362E-03
   0.820E-03 0.213E-02 0.492E+02   -.779E-03 -.208E-02 -.488E+02   -.393E-04 -.583E-04 -.401E+00   0.239E-05 0.825E-05 0.599E-03
   -.279E-03 -.186E-02 -.362E+02   0.341E-03 0.185E-02 0.339E+02   -.448E-04 0.129E-04 0.224E+01   -.356E-05 -.820E-05 -.843E-03
   0.580E-03 0.270E-02 0.112E+03   -.593E-03 -.266E-02 -.112E+03   0.652E-05 -.376E-04 -.281E+00   0.960E-06 -.200E-05 0.531E-03
   0.933E+01 0.411E+02 0.352E+01   -.105E+02 -.403E+02 -.306E+01   0.112E+01 -.785E+00 -.460E+00   0.445E-04 -.452E-05 0.119E-04
   0.129E+02 0.499E+02 -.345E+02   -.132E+02 -.492E+02 0.339E+02   0.258E+00 -.743E+00 0.613E+00   0.107E-03 0.263E-04 -.489E-03
   0.165E+02 0.469E+02 0.304E+02   -.175E+02 -.461E+02 -.301E+02   0.980E+00 -.782E+00 -.288E+00   0.105E-03 0.446E-05 0.443E-03
   -.780E+01 -.419E+02 -.145E+02   0.879E+01 0.410E+02 0.149E+02   -.991E+00 0.876E+00 -.374E+00   -.694E-04 0.975E-06 0.351E-03
   -.396E+02 -.302E+02 -.781E-01   0.419E+02 0.294E+02 -.253E+00   -.234E+01 0.783E+00 0.333E+00   -.235E-03 -.267E-04 -.251E-03
   -.952E+01 -.412E+02 0.197E+02   0.106E+02 0.404E+02 -.193E+02   -.110E+01 0.820E+00 -.402E+00   -.567E-04 -.350E-04 -.886E-04
   -.402E+02 -.124E+02 0.352E+01   0.401E+02 0.111E+02 -.306E+01   0.119E+00 0.136E+01 -.460E+00   -.280E-04 0.168E-04 0.215E-04
   -.497E+02 -.138E+02 -.345E+02   0.492E+02 0.132E+02 0.339E+02   0.515E+00 0.595E+00 0.613E+00   -.612E-04 0.902E-04 -.486E-03
   -.489E+02 -.912E+01 0.304E+02   0.487E+02 0.788E+01 -.301E+02   0.187E+00 0.124E+01 -.288E+00   -.600E-04 0.945E-04 0.441E-03
   0.401E+02 0.142E+02 -.145E+02   -.399E+02 -.129E+02 0.149E+02   -.264E+00 -.130E+01 -.374E+00   0.374E-04 -.670E-04 0.353E-03
   0.459E+02 -.192E+02 -.792E-01   -.464E+02 0.216E+02 -.252E+00   0.493E+00 -.242E+01 0.333E+00   0.145E-03 -.186E-03 -.259E-03
   0.404E+02 0.123E+02 0.197E+02   -.403E+02 -.110E+02 -.193E+02   -.159E+00 -.137E+01 -.402E+00   0.609E-04 -.412E-04 -.930E-04
   0.309E+02 -.286E+02 0.352E+01   -.297E+02 0.292E+02 -.306E+01   -.124E+01 -.579E+00 -.460E+00   -.688E-05 -.284E-04 0.121E-04
   0.368E+02 -.362E+02 -.345E+02   -.360E+02 0.360E+02 0.339E+02   -.773E+00 0.148E+00 0.613E+00   -.296E-04 -.933E-04 -.484E-03
   0.323E+02 -.378E+02 0.304E+02   -.312E+02 0.382E+02 -.301E+02   -.117E+01 -.458E+00 -.289E+00   -.439E-04 -.100E-03 0.448E-03
   -.324E+02 0.277E+02 -.145E+02   0.311E+02 -.281E+02 0.149E+02   0.125E+01 0.420E+00 -.374E+00   0.367E-04 0.655E-04 0.351E-03
   -.634E+01 0.494E+02 -.789E-01   0.450E+01 -.510E+02 -.253E+00   0.185E+01 0.164E+01 0.333E+00   0.946E-04 0.219E-03 -.248E-03
   -.309E+02 0.288E+02 0.197E+02   0.297E+02 -.294E+02 -.193E+02   0.126E+01 0.545E+00 -.402E+00   0.254E-05 0.798E-04 -.924E-04
   0.174E-04 0.130E-03 -.631E+02   -.934E-05 -.141E-03 0.700E+02   -.939E-05 0.102E-04 -.691E+01   -.966E-06 0.226E-06 0.444E-04
   -.820E-05 0.150E-03 -.728E+02   0.168E-04 -.165E-03 0.806E+02   -.991E-05 0.142E-04 -.784E+01   -.985E-06 -.487E-06 -.354E-04
   -.102E-03 -.217E-04 -.758E+02   0.128E-03 0.134E-04 0.837E+02   -.265E-04 0.700E-05 -.782E+01   -.100E-05 0.396E-06 0.528E-04
   0.238E-04 -.124E-03 -.650E+02   -.225E-04 0.140E-03 0.728E+02   -.965E-06 -.180E-04 -.787E+01   0.120E-06 -.290E-06 0.669E-04
 -----------------------------------------------------------------------------------------------
   -.139E-02 -.247E-03 -.935E+02   0.144E-12 0.563E-12 0.583E-12   0.127E-02 0.328E-03 0.935E+02   0.934E-04 -.502E-05 0.205E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85177      0.69429      0.41994        -0.051978      0.023462     -0.104054
      2.96265      0.68029      7.32321        -0.044727      0.039312     -0.097290
      2.90086      0.70141     14.23590        -0.054272      0.024989     -0.102972
      1.85638      7.53766      6.37508         0.039102     -0.021908      0.100802
      2.08195      7.58720     13.28484         0.047219     -0.013591      0.099778
      1.89429      7.55878     20.19682         0.040087     -0.025016      0.095926
      7.52500      2.12256      0.41994         0.005671     -0.056703     -0.103959
      7.48169      2.22558      7.32321        -0.011679     -0.058379     -0.097293
      7.49430      2.16150     14.23590         0.005500     -0.059476     -0.102950
     -2.67993      6.11127      6.37508        -0.000513      0.044766      0.100788
     -2.83560      6.28184     13.28484        -0.011828      0.047731      0.099793
     -2.71717      6.13353     20.19681         0.001612      0.047196      0.095905
      3.95147      5.45557      0.41994         0.046281      0.033248     -0.103957
      3.88390      5.36654      7.32322         0.056409      0.019066     -0.097297
      3.93309      5.40949     14.23590         0.048733      0.034463     -0.102904
      0.82353      2.89590      6.37508        -0.038520     -0.022918      0.100813
      0.75365      2.67579     13.28484        -0.035507     -0.034211      0.099915
      0.82287      2.85251     20.19682        -0.041676     -0.022198      0.095912
      1.93193      7.58797      3.87627         0.062855     -0.017360     -0.093343
      2.13638      7.62446     10.82541         0.060486     -0.010506     -0.078877
      1.92707      7.57950     17.69880         0.055572     -0.021910     -0.099587
      2.87925      0.70853      2.91882        -0.042924      0.026258      0.097261
      2.99974      0.71975      9.83938        -0.060843      0.030111      0.096719
      2.90617      0.69775     16.73768        -0.038710      0.029882      0.096548
     -2.76127      6.15153      3.87627        -0.016335      0.063055     -0.093273
     -2.89508      6.31033     10.82541        -0.021133      0.057645     -0.078884
     -2.75150      6.15155     17.69880        -0.008800      0.059070     -0.099564
      7.49892      2.13924      2.91883        -0.001254     -0.050255      0.097204
      7.42895      2.23799      9.83939         0.004350     -0.067772      0.096740
      7.49481      2.16794     16.73769        -0.006513     -0.048461      0.096537
      0.82934      2.80532      3.87627        -0.046482     -0.045743     -0.093335
      0.75871      2.61004     10.82541        -0.039423     -0.047226     -0.079006
      0.82443      2.81375     17.69880        -0.046779     -0.037160     -0.099590
      3.95006      5.42464      2.91883         0.044163      0.024011      0.097111
      3.89953      5.31466      9.83939         0.056468      0.037654      0.096654
      3.92726      5.40672     16.73769         0.045252      0.018578      0.096582
     -0.84870      4.02569      1.65923         0.079888      0.071501     -0.001489
     -0.89645      4.09710      8.60250         0.088798      0.079429      0.003685
     -0.86500      4.05440     15.47234         0.081829      0.075812      0.000451
      5.62616      4.24840      5.12032        -0.074983     -0.076270      0.004701
      5.57796      4.31638     12.05460        -0.072024     -0.063645      0.005785
      5.62312      4.24954     18.94348        -0.077849     -0.073029     -0.002563
      1.71407      5.52457      1.65923        -0.101911      0.033440     -0.001492
      1.67610      5.44749      8.60250        -0.113200      0.037206      0.003698
      1.69737      5.49611     15.47234        -0.106615      0.032923      0.000439
      3.05986      2.74819      5.12032         0.103679     -0.026899      0.004685
      3.02508      2.67248     12.05459         0.091117     -0.030638      0.005782
      3.06039      2.74500     18.94349         0.102144     -0.030900     -0.002560
     -0.86537      6.99456      1.65923         0.021984     -0.105010     -0.001502
     -0.77965      7.00021      8.60250         0.024396     -0.116568      0.003692
     -0.83237      6.99432     15.47234         0.024755     -0.108717      0.000453
      5.64221      1.27581      5.12032        -0.028512      0.103257      0.004686
      5.72519      1.28356     12.05460        -0.019097      0.094269      0.005784
      5.64472      1.27787     18.94348        -0.024294      0.103891     -0.002570
      5.01719      1.03166      1.64662         0.110492      0.043745     -0.001391
      5.11350      1.03985      8.56403         0.112438      0.053782      0.013021
      5.05003      1.03234     15.47848         0.114675      0.042139     -0.006183
     -0.25528      7.24233      5.06805        -0.104566     -0.048063     -0.013295
     -0.07295      7.23081     12.02266        -0.110802     -0.048785     -0.005085
     -0.24078      7.24098     18.92127        -0.108515     -0.043632     -0.001884
      6.15013      3.82918      1.64662        -0.093345      0.073957     -0.001398
      6.09487      3.90850      8.56401        -0.102792      0.070487      0.013006
      6.13312      3.85728     15.47848        -0.093859      0.078246     -0.006182
     -1.36834      4.43018      5.06805         0.094184     -0.066673     -0.013291
     -1.44951      4.59382     12.02267         0.097663     -0.071573     -0.005081
     -1.37441      4.44341     18.92127         0.092040     -0.072153     -0.001883
      3.16093      3.41158      1.64662        -0.017383     -0.117831     -0.001395
      3.11987      3.32405      8.56402        -0.009650     -0.124263      0.012998
      3.14509      3.38279     15.47848        -0.020852     -0.120399     -0.006183
      1.62361      4.87232      5.06804         0.010630      0.114568     -0.013292
      1.52246      4.72019     12.02267         0.013127      0.120146     -0.005083
      1.61518      4.86043     18.92126         0.016472      0.115795     -0.001887
      0.00000      0.00000      1.89064         0.000005      0.000004      0.005678
      4.77608      8.27241      8.33462         0.000006      0.000019     -0.022759
      4.77608      8.27240     15.83365         0.000001     -0.000003      0.008025
      9.55215      0.00001      5.42344         0.000000      0.000016      0.041599
      9.55216      0.00000     19.15470         0.000002     -0.000004      0.016743
      1.19901      2.07309      1.67960        -0.001820      0.003024      0.004237
      1.13466      1.87755      8.50035        -0.008463      0.002478     -0.007168
      1.19702      2.02691     15.51821        -0.004081      0.003257      0.004172
      3.58705      6.23051      5.14232         0.004882     -0.000457      0.002064
      3.49122      5.92932     11.99087        -0.010349     -0.006521     -0.004583
      3.57542      6.19322     18.95805         0.001332     -0.004639      0.002073
      7.15731      0.00183      1.67960        -0.001711     -0.003075      0.004239
      7.35882      0.04387      8.50035         0.002084     -0.008596     -0.007149
      7.19829      0.02319     15.51821        -0.000773     -0.005142      0.004160
     -2.41323      8.26363      5.14231        -0.002068      0.004412      0.002062
      2.67161      0.05882     11.99087         0.010786     -0.005698     -0.004590
     -2.37513      8.27221     18.95804         0.003365      0.003461      0.002075
      5.97192      6.19750      1.67960         0.003520      0.000055      0.004254
      5.83475      6.35100      8.50035         0.006395      0.006097     -0.007149
      5.93292      6.22230     15.51821         0.004863      0.001919      0.004158
     -1.17382      2.05069      5.14231        -0.002810     -0.004037      0.002072
      8.16541      2.28426     11.99088        -0.000485      0.012192     -0.004590
     -1.20030      2.07939     18.95805        -0.004702      0.001169      0.002081
      0.00000      5.51494      6.83416         0.000018      0.000016      0.003904
      0.00000      5.51494     13.78404         0.000016      0.000003      0.009664
      0.00000      5.51494     20.69431        -0.000001     -0.000005      0.010023
      4.77608      2.75746      6.82103         0.000013      0.000013     -0.006402
      4.77607      2.75747     13.77264         0.000003      0.000011      0.004607
      4.77608      2.75747     20.67943         0.000011      0.000008      0.003385
      4.77608      2.75747      3.41630         0.000011      0.000017      0.011590
      4.77608      2.75748     10.23130        -0.000012     -0.000014     -0.014354
      4.77608      2.75747     17.24712         0.000014      0.000000      0.010494
      0.00000      5.51494      3.38133         0.000004      0.000001     -0.000563
     -0.00001      5.51493     10.22417         0.000014      0.000000     -0.024758
      0.00000      5.51495     17.21685        -0.000005     -0.000003      0.000790
      3.66601      0.25072      1.66804        -0.003547     -0.008221      0.001124
      3.77221      0.25491      8.56810        -0.000003     -0.007011      0.000046
      3.70125      0.24965     15.48885        -0.001456     -0.005600      0.000789
      1.09682      8.01759      5.11424         0.000984      0.008163      0.001495
      1.27261      8.03745     12.03847         0.003593      0.009577      0.001499
      1.11038      8.02090     18.94516         0.002712      0.008586     -0.001337
      7.50202      3.04950      1.66804         0.009169      0.000883      0.001112
      7.44529      3.13937      8.56810         0.006017      0.003536      0.000053
      7.48534      3.08055     15.48885         0.005521      0.001511      0.000777
     -2.71577      5.21350      5.11424        -0.008197     -0.003110      0.001404
     -2.82086      5.35580     12.03848        -0.010174     -0.001772      0.001494
     -2.72542      5.22358     18.94516        -0.008795     -0.001908     -0.001334
      3.16020      4.97219      1.66805        -0.005297      0.007496      0.001141
      3.11073      4.87812      8.56810        -0.005977      0.003535      0.000122
      3.14165      4.94222     15.48885        -0.004036      0.004103      0.000683
      1.61895      3.31373      5.11424         0.006608     -0.004925      0.001483
      1.54825      3.15157     12.03848         0.006822     -0.007422      0.001467
      1.61504      3.30033     18.94516         0.006069     -0.006642     -0.001319
      9.55215      0.00000      6.43442        -0.000002     -0.000001     -0.036008
      4.77608      8.27241     20.13433        -0.000002     -0.000002     -0.020793
      0.00000      0.00000      2.87063        -0.000001     -0.000001     -0.019727
     -4.77608      8.27241     16.81329         0.000001     -0.000002     -0.014287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000025      0.000077     -0.003371


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.08598551 eV

  energy  without entropy=     -918.08598551  energy(sigma->0) =     -918.08598551
 


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -39.59082     -0.00155      0.00004
     -0.00155    -39.59273      0.00003
      0.00004      0.00003    -42.74014
  FORCES: max atom, RMS     0.125317    0.085074
  FORCE total and by dimension    0.966254    0.124263
  Stress total and by dimension   70.439595   42.740136
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.180E-01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60720.64 KBytes
  max/ min on nodes  :       5675.48       4737.56

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   44.12: real time   44.46


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.83: real time    1.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.92: real time    1.93

 eigenvalue-minimisations  :  4680
 total energy-change (2. order) :-0.7469389E-02  (-0.1981885E+00)
 number of electron     856.0000024 magnetization 
 augmentation part      122.1258790 magnetization 

 Broyden mixing:
  rms(total) = 0.11537E+00    rms(broyden)= 0.11533E+00
  rms(prec ) = 0.11583E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48451.84298897
  -Hartree energ DENC   =    -17850.78346160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.62981858
  PAW double counting   =    101946.54462638  -101940.13494010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8020.03876757
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09345400 eV

  energy without entropy =     -918.09345400  energy(sigma->0) =     -918.09345400


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.40: real time    0.39
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  4177
 total energy-change (2. order) :-0.3582211E-02  (-0.6008954E-02)
 number of electron     856.0000024 magnetization 
 augmentation part      122.1393903 magnetization 

 Broyden mixing:
  rms(total) = 0.20677E-01    rms(broyden)= 0.20615E-01
  rms(prec ) = 0.21694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1168
  1.1168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48451.84298897
  -Hartree energ DENC   =    -17846.79780477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35454331
  PAW double counting   =    101489.35947459  -101482.93387575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.76864391
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09703621 eV

  energy without entropy =     -918.09703621  energy(sigma->0) =     -918.09703621


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




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.27

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.1332404E-02  (-0.2726153E-03)
 number of electron     856.0000024 magnetization 
 augmentation part      122.1304860 magnetization 

 Broyden mixing:
  rms(total) = 0.87966E-02    rms(broyden)= 0.87847E-02
  rms(prec ) = 0.91992E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4177
  1.0321  1.8033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48451.84298897
  -Hartree energ DENC   =    -17846.57755367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.36172691
  PAW double counting   =    101413.56583724  -101407.05623034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.07875425
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09570380 eV

  energy without entropy =     -918.09570380  energy(sigma->0) =     -918.09570380


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




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4504
 total energy-change (2. order) : 0.1146940E-03  (-0.1529490E-03)
 number of electron     856.0000024 magnetization 
 augmentation part      122.1212401 magnetization 

 Broyden mixing:
  rms(total) = 0.39374E-02    rms(broyden)= 0.39323E-02
  rms(prec ) = 0.40312E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5192
  2.0799  1.2388  1.2388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48451.84298897
  -Hartree energ DENC   =    -17846.48159498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.37021322
  PAW double counting   =    101361.13197229  -101354.52056817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.28488179
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09558911 eV

  energy without entropy =     -918.09558911  energy(sigma->0) =     -918.09558911


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




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  4922
 total energy-change (2. order) : 0.1093833E-04  (-0.1131796E-04)
 number of electron     856.0000024 magnetization 
 augmentation part      122.1233929 magnetization 

 Broyden mixing:
  rms(total) = 0.12375E-02    rms(broyden)= 0.12366E-02
  rms(prec ) = 0.12827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4472
  2.3629  1.5878  1.0845  0.7536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48451.84298897
  -Hartree energ DENC   =    -17846.19449924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.34759008
  PAW double counting   =    101332.85356499  -101326.19454689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.59695744
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09557817 eV

  energy without entropy =     -918.09557817  energy(sigma->0) =     -918.09557817


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




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.00: real time    1.00
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.54

 eigenvalue-minimisations  :  5211
 total energy-change (2. order) :-0.2827845E-05  (-0.2256928E-05)
 number of electron     856.0000024 magnetization 
 augmentation part      122.1242452 magnetization 

 Broyden mixing:
  rms(total) = 0.93566E-03    rms(broyden)= 0.93559E-03
  rms(prec ) = 0.96953E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4382
  2.2595  1.6026  1.0001  1.1643  1.1643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48451.84298897
  -Hartree energ DENC   =    -17846.25033191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35042812
  PAW double counting   =    101324.28343677  -101317.60624817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.56213614
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09558100 eV

  energy without entropy =     -918.09558100  energy(sigma->0) =     -918.09558100


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




----------------------------------------- Iteration    2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4628
 total energy-change (2. order) : 0.7788040E-06  (-0.1368328E-05)
 number of electron     856.0000024 magnetization 
 augmentation part      122.1229593 magnetization 

 Broyden mixing:
  rms(total) = 0.24824E-03    rms(broyden)= 0.24790E-03
  rms(prec ) = 0.25700E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4885
  2.4240  2.1381  0.9416  1.0516  1.1879  1.1879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48451.84298897
  -Hartree energ DENC   =    -17846.37594862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35956652
  PAW double counting   =    101327.01039826  -101320.32959860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.44926810
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09558022 eV

  energy without entropy =     -918.09558022  energy(sigma->0) =     -918.09558022


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




----------------------------------------- Iteration    2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  3231
 total energy-change (2. order) :-0.1008928E-05  (-0.3855202E-06)
 number of electron     856.0000024 magnetization 
 augmentation part      122.1233753 magnetization 

 Broyden mixing:
  rms(total) = 0.24948E-03    rms(broyden)= 0.24946E-03
  rms(prec ) = 0.26158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5347
  2.9240  2.0986  1.3288  1.3288  1.1879  0.9375  0.9375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48451.84298897
  -Hartree energ DENC   =    -17846.34209783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35672577
  PAW double counting   =    101325.90598705  -101319.21764496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.48782157
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09558123 eV

  energy without entropy =     -918.09558123  energy(sigma->0) =     -918.09558123


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




----------------------------------------- Iteration    2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.51: real time    0.51
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    1.02

 eigenvalue-minimisations  :  2642
 total energy-change (2. order) : 0.1085282E-06  (-0.1153774E-06)
 number of electron     856.0000024 magnetization 
 augmentation part      122.1233753 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48451.84298897
  -Hartree energ DENC   =    -17846.34299319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.35699416
  PAW double counting   =    101326.58524472  -101319.89262592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.49147120
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09558112 eV

  energy without entropy =     -918.09558112  energy(sigma->0) =     -918.09558112


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4695       2 -71.2888       3 -71.8335       4 -71.2092       5 -71.9484
       6 -71.5604       7 -71.4696       8 -71.2888       9 -71.8335      10 -71.2092
      11 -71.9484      12 -71.5604      13 -71.4695      14 -71.2888      15 -71.8335
      16 -71.2092      17 -71.9484      18 -71.5604      19 -71.2937      20 -71.8519
      21 -71.6492      22 -71.3625      23 -71.4555      24 -71.7487      25 -71.2937
      26 -71.8519      27 -71.6492      28 -71.3625      29 -71.4555      30 -71.7487
      31 -71.2937      32 -71.8518      33 -71.6492      34 -71.3625      35 -71.4555
      36 -71.7487      37 -71.6609      38 -71.5608      39 -72.0246      40 -71.4953
      41 -72.1977      42 -71.8479      43 -71.6609      44 -71.5608      45 -72.0246
      46 -71.4953      47 -72.1977      48 -71.8479      49 -71.6609      50 -71.5608
      51 -72.0246      52 -71.4953      53 -72.1977      54 -71.8479      55 -71.6436
      56 -71.4512      57 -71.9941      58 -71.4556      59 -72.2900      60 -71.8258
      61 -71.6436      62 -71.4513      63 -71.9941      64 -71.4556      65 -72.2900
      66 -71.8258      67 -71.6436      68 -71.4513      69 -71.9941      70 -71.4556
      71 -72.2901      72 -71.8258      73 -71.0972      74 -68.7460      75 -71.4048
      76 -70.4261      77 -71.3030      78 -44.5273      79 -43.9135      80 -44.8433
      81 -44.3380      82 -45.3402      83 -44.7247      84 -44.5273      85 -43.9135
      86 -44.8433      87 -44.3380      88 -45.3402      89 -44.7247      90 -44.5273
      91 -43.9135      92 -44.8433      93 -44.3380      94 -45.3402      95 -44.7247
      96 -44.6645      97 -45.3513      98 -44.9302      99 -44.5843     100 -45.2831
     101 -44.8874     102 -44.7674     103 -44.9649     104 -45.1002     105 -44.6559
     106 -44.9980     107 -45.0456     108 -86.4797     109 -86.3765     110 -86.8388
     111 -86.3097     112 -87.0120     113 -86.6659     114 -86.4797     115 -86.3765
     116 -86.8388     117 -86.3097     118 -87.0120     119 -86.6659     120 -86.4797
     121 -86.3765     122 -86.8388     123 -86.3097     124 -87.0120     125 -86.6659
     126 -34.2673     127 -36.0111     128 -35.7940     129 -36.0648
 
 
 
 E-fermi :   3.3158     XC(G=0):  -9.9339     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4733      2.00000
      2     -36.4708      2.00000
      3     -36.4707      2.00000
      4     -36.4674      2.00000
      5     -36.3994      2.00000
      6     -36.2149      2.00000
      7     -36.1642      2.00000
      8     -36.1274      2.00000
      9     -36.0821      2.00000
     10     -36.0440      2.00000
     11     -36.0054      2.00000
     12     -35.9736      2.00000
     13     -35.9702      2.00000
     14     -35.9702      2.00000
     15     -35.8807      2.00000
     16     -35.8518      2.00000
     17     -35.8492      2.00000
     18     -35.8492      2.00000
     19     -35.7838      2.00000
     20     -35.7697      2.00000
     21     -35.7032      2.00000
     22     -35.6551      2.00000
     23     -35.6524      2.00000
     24     -35.6524      2.00000
     25     -35.4639      2.00000
     26     -35.4607      2.00000
     27     -35.4607      2.00000
     28     -35.0618      2.00000
     29     -35.0534      2.00000
     30     -35.0534      2.00000
     31     -18.6832      2.00000
     32     -18.6832      2.00000
     33     -18.6706      2.00000
     34     -18.5703      2.00000
     35     -18.5099      2.00000
     36     -18.5099      2.00000
     37     -18.3772      2.00000
     38     -18.3150      2.00000
     39     -18.3150      2.00000
     40     -18.1934      2.00000
     41     -18.1796      2.00000
     42     -18.1304      2.00000
     43     -18.1304      2.00000
     44     -18.1043      2.00000
     45     -18.1043      2.00000
     46     -18.0164      2.00000
     47     -17.9359      2.00000
     48     -17.9358      2.00000
     49     -17.8543      2.00000
     50     -17.7711      2.00000
     51     -17.7600      2.00000
     52     -17.7600      2.00000
     53     -17.6725      2.00000
     54     -17.6117      2.00000
     55     -17.6062      2.00000
     56     -17.6062      2.00000
     57     -17.5343      2.00000
     58     -17.5343      2.00000
     59     -17.5172      2.00000
     60     -17.4923      2.00000
     61     -17.4923      2.00000
     62     -17.4479      2.00000
     63     -17.4300      2.00000
     64     -17.3890      2.00000
     65     -17.3890      2.00000
     66     -17.3565      2.00000
     67     -17.3343      2.00000
     68     -17.3278      2.00000
     69     -17.3278      2.00000
     70     -17.2743      2.00000
     71     -17.2743      2.00000
     72     -17.2698      2.00000
     73     -17.2594      2.00000
     74     -17.2594      2.00000
     75     -17.2058      2.00000
     76     -17.2058      2.00000
     77     -17.2005      2.00000
     78     -17.1839      2.00000
     79     -17.1492      2.00000
     80     -17.1492      2.00000
     81     -17.1181      2.00000
     82     -17.1164      2.00000
     83     -17.1164      2.00000
     84     -17.0983      2.00000
     85     -17.0850      2.00000
     86     -17.0850      2.00000
     87     -17.0687      2.00000
     88     -17.0673      2.00000
     89     -17.0673      2.00000
     90     -17.0390      2.00000
     91     -17.0390      2.00000
     92     -17.0220      2.00000
     93     -17.0092      2.00000
     94     -16.9975      2.00000
     95     -16.9975      2.00000
     96     -16.9717      2.00000
     97     -16.9521      2.00000
     98     -16.9520      2.00000
     99     -16.9271      2.00000
    100     -16.9217      2.00000
    101     -16.9217      2.00000
    102     -16.8954      2.00000
    103     -16.8954      2.00000
    104     -16.8691      2.00000
    105     -16.8691      2.00000
    106     -16.8611      2.00000
    107     -16.8162      2.00000
    108     -16.8162      2.00000
    109     -16.8128      2.00000
    110     -16.7852      2.00000
    111     -16.7852      2.00000
    112     -16.7780      2.00000
    113     -16.7653      2.00000
    114     -16.7653      2.00000
    115     -16.7644      2.00000
    116     -16.7309      2.00000
    117     -16.7045      2.00000
    118     -16.7045      2.00000
    119     -16.6607      2.00000
    120     -16.6238      2.00000
    121     -16.6238      2.00000
    122     -16.5879      2.00000
    123     -16.5879      2.00000
    124     -16.5544      2.00000
    125     -16.5516      2.00000
    126     -16.5516      2.00000
    127     -16.4917      2.00000
    128     -16.4056      2.00000
    129     -16.4056      2.00000
    130     -16.3835      2.00000
    131     -16.2850      2.00000
    132     -16.2850      2.00000
    133     -16.2609      2.00000
    134     -16.2493      2.00000
    135     -16.2493      2.00000
    136     -16.2013      2.00000
    137     -16.0669      2.00000
    138     -16.0669      2.00000
    139     -15.8431      2.00000
    140     -15.8293      2.00000
    141     -15.8293      2.00000
    142     -15.7218      2.00000
    143     -15.7218      2.00000
    144     -15.6860      2.00000
    145     -15.6170      2.00000
    146     -15.6125      2.00000
    147     -15.6125      2.00000
    148     -15.5254      2.00000
    149     -15.5254      2.00000
    150     -15.4967      2.00000
    151     -15.4581      2.00000
    152     -15.4519      2.00000
    153     -15.4519      2.00000
    154     -15.4441      2.00000
    155     -15.4347      2.00000
    156     -15.4347      2.00000
    157     -15.4310      2.00000
    158     -15.4026      2.00000
    159     -15.4026      2.00000
    160     -15.3044      2.00000
    161     -15.3044      2.00000
    162     -15.2819      2.00000
    163     -15.2715      2.00000
    164     -15.2465      2.00000
    165     -15.2465      2.00000
    166     -15.2269      2.00000
    167     -15.2155      2.00000
    168     -15.2155      2.00000
    169     -15.1628      2.00000
    170     -15.1628      2.00000
    171     -15.1488      2.00000
    172     -15.1170      2.00000
    173     -15.1170      2.00000
    174     -15.0972      2.00000
    175     -15.0635      2.00000
    176     -15.0635      2.00000
    177     -15.0515      2.00000
    178     -15.0316      2.00000
    179     -15.0316      2.00000
    180     -15.0159      2.00000
    181     -14.9759      2.00000
    182     -14.9758      2.00000
    183     -14.9692      2.00000
    184     -14.9594      2.00000
    185     -14.9278      2.00000
    186     -14.9278      2.00000
    187     -14.9221      2.00000
    188     -14.8760      2.00000
    189     -14.8760      2.00000
    190     -14.8635      2.00000
    191     -14.8241      2.00000
    192     -14.7967      2.00000
    193     -14.7967      2.00000
    194     -14.7944      2.00000
    195     -14.6638      2.00000
    196     -13.9028      2.00000
    197     -10.8652      2.00000
    198      -5.6183      2.00000
    199      -5.3631      2.00000
    200      -5.3387      2.00000
    201      -5.3387      2.00000
    202      -5.1856      2.00000
    203      -5.1728      2.00000
    204      -5.1728      2.00000
    205      -5.0149      2.00000
    206      -5.0006      2.00000
    207      -5.0006      2.00000
    208      -4.9041      2.00000
    209      -4.8194      2.00000
    210      -4.8194      2.00000
    211      -4.7259      2.00000
    212      -4.7259      2.00000
    213      -4.6998      2.00000
    214      -4.6260      2.00000
    215      -4.6260      2.00000
    216      -3.4155      2.00000
    217      -3.4155      2.00000
    218      -3.4049      2.00000
    219      -3.3030      2.00000
    220      -3.3030      2.00000
    221      -3.2903      2.00000
    222      -3.2359      2.00000
    223      -3.1438      2.00000
    224      -3.1376      2.00000
    225      -3.1376      2.00000
    226      -3.0947      2.00000
    227      -3.0304      2.00000
    228      -3.0304      2.00000
    229      -3.0115      2.00000
    230      -2.9847      2.00000
    231      -2.9847      2.00000
    232      -2.9370      2.00000
    233      -2.9370      2.00000
    234      -2.9258      2.00000
    235      -2.8888      2.00000
    236      -2.8771      2.00000
    237      -2.8552      2.00000
    238      -2.8552      2.00000
    239      -2.8424      2.00000
    240      -2.8424      2.00000
    241      -2.7936      2.00000
    242      -2.7861      2.00000
    243      -2.7861      2.00000
    244      -2.7549      2.00000
    245      -2.7306      2.00000
    246      -2.7306      2.00000
    247      -2.6724      2.00000
    248      -2.6724      2.00000
    249      -2.6720      2.00000
    250      -2.6414      2.00000
    251      -2.6077      2.00000
    252      -2.6077      2.00000
    253      -2.6007      2.00000
    254      -2.5180      2.00000
    255      -2.5180      2.00000
    256      -2.5168      2.00000
    257      -2.4834      2.00000
    258      -2.4562      2.00000
    259      -2.4561      2.00000
    260      -2.4339      2.00000
    261      -2.4255      2.00000
    262      -2.4255      2.00000
    263      -2.3627      2.00000
    264      -2.3301      2.00000
    265      -2.3301      2.00000
    266      -2.3037      2.00000
    267      -2.2497      2.00000
    268      -2.2497      2.00000
    269      -2.2162      2.00000
    270      -2.1972      2.00000
    271      -2.1972      2.00000
    272      -1.9875      2.00000
    273      -1.5140      2.00000
    274      -1.4795      2.00000
    275      -1.3247      2.00000
    276      -1.2745      2.00000
    277      -1.2407      2.00000
    278      -1.2407      2.00000
    279      -1.1243      2.00000
    280      -1.0419      2.00000
    281      -1.0419      2.00000
    282      -1.0289      2.00000
    283      -0.9590      2.00000
    284      -0.9279      2.00000
    285      -0.8885      2.00000
    286      -0.8771      2.00000
    287      -0.8771      2.00000
    288      -0.8442      2.00000
    289      -0.8193      2.00000
    290      -0.8193      2.00000
    291      -0.7591      2.00000
    292      -0.7590      2.00000
    293      -0.7475      2.00000
    294      -0.7339      2.00000
    295      -0.7339      2.00000
    296      -0.7028      2.00000
    297      -0.7028      2.00000
    298      -0.6450      2.00000
    299      -0.6193      2.00000
    300      -0.6193      2.00000
    301      -0.6090      2.00000
    302      -0.5866      2.00000
    303      -0.5866      2.00000
    304      -0.5308      2.00000
    305      -0.5221      2.00000
    306      -0.5221      2.00000
    307      -0.5025      2.00000
    308      -0.5025      2.00000
    309      -0.4876      2.00000
    310      -0.4561      2.00000
    311      -0.4092      2.00000
    312      -0.4092      2.00000
    313      -0.3990      2.00000
    314      -0.3628      2.00000
    315      -0.3628      2.00000
    316      -0.3404      2.00000
    317      -0.3404      2.00000
    318      -0.3047      2.00000
    319      -0.3047      2.00000
    320      -0.2704      2.00000
    321      -0.2704      2.00000
    322      -0.2679      2.00000
    323      -0.2393      2.00000
    324      -0.1967      2.00000
    325      -0.1967      2.00000
    326      -0.1744      2.00000
    327      -0.1744      2.00000
    328      -0.1288      2.00000
    329      -0.1288      2.00000
    330      -0.1146      2.00000
    331      -0.0856      2.00000
    332      -0.0856      2.00000
    333      -0.0554      2.00000
    334      -0.0382      2.00000
    335      -0.0382      2.00000
    336      -0.0147      2.00000
    337       0.0240      2.00000
    338       0.0240      2.00000
    339       0.0510      2.00000
    340       0.0658      2.00000
    341       0.0658      2.00000
    342       0.0954      2.00000
    343       0.1660      2.00000
    344       0.1660      2.00000
    345       0.1765      2.00000
    346       0.1946      2.00000
    347       0.1956      2.00000
    348       0.1956      2.00000
    349       0.2068      2.00000
    350       0.2920      2.00000
    351       0.2920      2.00000
    352       0.3326      2.00000
    353       0.3326      2.00000
    354       0.3464      2.00000
    355       0.3596      2.00000
    356       0.4107      2.00000
    357       0.4107      2.00000
    358       0.4924      2.00000
    359       0.4924      2.00000
    360       0.5497      2.00000
    361       0.6350      2.00000
    362       0.6539      2.00000
    363       0.6539      2.00000
    364       0.6817      2.00000
    365       0.6817      2.00000
    366       0.7087      2.00000
    367       0.8083      2.00000
    368       0.8083      2.00000
    369       0.8524      2.00000
    370       0.8524      2.00000
    371       0.9071      2.00000
    372       0.9341      2.00000
    373       0.9342      2.00000
    374       0.9687      2.00000
    375       0.9852      2.00000
    376       0.9852      2.00000
    377       1.0215      2.00000
    378       1.0215      2.00000
    379       1.0218      2.00000
    380       1.0419      2.00000
    381       1.0419      2.00000
    382       1.1106      2.00000
    383       1.1795      2.00000
    384       1.1795      2.00000
    385       1.1821      2.00000
    386       1.2235      2.00000
    387       1.2310      2.00000
    388       1.2310      2.00000
    389       1.2793      2.00000
    390       1.2793      2.00000
    391       1.2869      2.00000
    392       1.3187      2.00000
    393       1.3188      2.00000
    394       1.3669      2.00000
    395       1.3669      2.00000
    396       1.3842      2.00000
    397       1.4013      2.00000
    398       1.4013      2.00000
    399       1.4055      2.00000
    400       1.4321      2.00000
    401       1.4321      2.00000
    402       1.4353      2.00000
    403       1.4782      2.00000
    404       1.4782      2.00000
    405       1.4801      2.00000
    406       1.5145      2.00000
    407       1.5145      2.00000
    408       1.5392      2.00000
    409       1.5835      2.00000
    410       1.5835      2.00000
    411       1.6078      2.00000
    412       1.6078      2.00000
    413       1.6112      2.00000
    414       1.6557      2.00000
    415       1.6818      2.00000
    416       1.6818      2.00000
    417       1.7461      2.00000
    418       1.7461      2.00000
    419       1.7922      2.00000
    420       1.8588      2.00000
    421       1.9176      2.00000
    422       1.9176      2.00000
    423       1.9734      2.00000
    424       2.0084      2.00000
    425       2.0084      2.00000
    426       2.9714      2.00000
    427       2.9714      2.00000
    428       3.0610      2.00000
    429       6.2467      0.00000
    430       7.3117      0.00000
    431       7.8321      0.00000
    432       7.9551      0.00000
    433       7.9774      0.00000
    434       7.9774      0.00000
    435       8.0099      0.00000
    436       8.2504      0.00000
    437       8.3110      0.00000
    438       8.3110      0.00000
    439       8.3543      0.00000
    440       8.4388      0.00000
    441       8.4894      0.00000
    442       8.4921      0.00000
    443       8.4921      0.00000
    444       8.5222      0.00000
    445       8.5606      0.00000
    446       8.5606      0.00000
    447       8.6366      0.00000
    448       8.6367      0.00000
    449       8.6495      0.00000
    450       8.6860      0.00000
    451       8.6861      0.00000
    452       8.7063      0.00000
    453       8.7460      0.00000
    454       8.7460      0.00000
    455       8.7516      0.00000
    456       8.8078      0.00000
    457       8.8079      0.00000
    458       8.8127      0.00000
    459       8.8924      0.00000
    460       8.8924      0.00000
    461       8.9072      0.00000
    462       8.9435      0.00000
    463       8.9436      0.00000
    464       8.9450      0.00000
    465       9.0020      0.00000
    466       9.0020      0.00000
    467       9.0294      0.00000
    468       9.0772      0.00000
    469       9.0774      0.00000
    470       9.1064      0.00000
    471       9.1070      0.00000
    472       9.1732      0.00000
    473       9.1858      0.00000
    474       9.1863      0.00000
    475       9.2009      0.00000
    476       9.2194      0.00000
    477       9.2195      0.00000
    478       9.2405      0.00000
    479       9.2411      0.00000
    480       9.2967      0.00000
    481       9.3040      0.00000
    482       9.3056      0.00000
    483       9.3191      0.00000
    484       9.3280      0.00000
    485       9.3286      0.00000
    486       9.3672      0.00000
    487       9.3694      0.00000
    488       9.3927      0.00000
    489       9.3956      0.00000
    490       9.4289      0.00000
    491       9.4396      0.00000
    492       9.4415      0.00000
    493       9.4635      0.00000
    494       9.4642      0.00000
    495       9.4671      0.00000
    496       9.4994      0.00000
    497       9.5018      0.00000
    498       9.5306      0.00000
    499       9.5605      0.00000
    500       9.5661      0.00000
    501       9.6076      0.00000
    502       9.6313      0.00000
    503       9.6391      0.00000
    504       9.6672      0.00000
    505       9.6733      0.00000
    506       9.6876      0.00000
    507       9.6994      0.00000
    508       9.7170      0.00000
    509       9.7370      0.00000
    510       9.7448      0.00000
    511       9.7835      0.00000
    512       9.7897      0.00000
    513       9.8169      0.00000
    514       9.8403      0.00000
    515       9.8539      0.00000
    516       9.8689      0.00000
    517       9.8941      0.00000
    518       9.9183      0.00000
    519       9.9332      0.00000
    520       9.9694      0.00000
    521       9.9787      0.00000
    522       9.9962      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4729      2.00000
      2     -36.4712      2.00000
      3     -36.4708      2.00000
      4     -36.4672      2.00000
      5     -36.3994      2.00000
      6     -36.2149      2.00000
      7     -36.1642      2.00000
      8     -36.1274      2.00000
      9     -36.0821      2.00000
     10     -36.0440      2.00000
     11     -36.0054      2.00000
     12     -35.9736      2.00000
     13     -35.9702      2.00000
     14     -35.9702      2.00000
     15     -35.8807      2.00000
     16     -35.8519      2.00000
     17     -35.8492      2.00000
     18     -35.8492      2.00000
     19     -35.7838      2.00000
     20     -35.7697      2.00000
     21     -35.7032      2.00000
     22     -35.6551      2.00000
     23     -35.6524      2.00000
     24     -35.6524      2.00000
     25     -35.4639      2.00000
     26     -35.4607      2.00000
     27     -35.4607      2.00000
     28     -35.0617      2.00000
     29     -35.0534      2.00000
     30     -35.0534      2.00000
     31     -18.7386      2.00000
     32     -18.6692      2.00000
     33     -18.6163      2.00000
     34     -18.5893      2.00000
     35     -18.5140      2.00000
     36     -18.4829      2.00000
     37     -18.4064      2.00000
     38     -18.3245      2.00000
     39     -18.2820      2.00000
     40     -18.2200      2.00000
     41     -18.1807      2.00000
     42     -18.1382      2.00000
     43     -18.1212      2.00000
     44     -18.1032      2.00000
     45     -18.0890      2.00000
     46     -18.0517      2.00000
     47     -17.9633      2.00000
     48     -17.9025      2.00000
     49     -17.8302      2.00000
     50     -17.8135      2.00000
     51     -17.7539      2.00000
     52     -17.6856      2.00000
     53     -17.6646      2.00000
     54     -17.6029      2.00000
     55     -17.5915      2.00000
     56     -17.5790      2.00000
     57     -17.5678      2.00000
     58     -17.5536      2.00000
     59     -17.5201      2.00000
     60     -17.5045      2.00000
     61     -17.4606      2.00000
     62     -17.4537      2.00000
     63     -17.4292      2.00000
     64     -17.4082      2.00000
     65     -17.3763      2.00000
     66     -17.3492      2.00000
     67     -17.3339      2.00000
     68     -17.3190      2.00000
     69     -17.3096      2.00000
     70     -17.2877      2.00000
     71     -17.2745      2.00000
     72     -17.2693      2.00000
     73     -17.2604      2.00000
     74     -17.2440      2.00000
     75     -17.2334      2.00000
     76     -17.2264      2.00000
     77     -17.1883      2.00000
     78     -17.1751      2.00000
     79     -17.1545      2.00000
     80     -17.1473      2.00000
     81     -17.1397      2.00000
     82     -17.1238      2.00000
     83     -17.1158      2.00000
     84     -17.0992      2.00000
     85     -17.0899      2.00000
     86     -17.0807      2.00000
     87     -17.0733      2.00000
     88     -17.0660      2.00000
     89     -17.0594      2.00000
     90     -17.0521      2.00000
     91     -17.0402      2.00000
     92     -17.0226      2.00000
     93     -17.0132      2.00000
     94     -17.0027      2.00000
     95     -16.9868      2.00000
     96     -16.9783      2.00000
     97     -16.9590      2.00000
     98     -16.9502      2.00000
     99     -16.9306      2.00000
    100     -16.9260      2.00000
    101     -16.9082      2.00000
    102     -16.8962      2.00000
    103     -16.8832      2.00000
    104     -16.8792      2.00000
    105     -16.8724      2.00000
    106     -16.8558      2.00000
    107     -16.8454      2.00000
    108     -16.8284      2.00000
    109     -16.8222      2.00000
    110     -16.8024      2.00000
    111     -16.7811      2.00000
    112     -16.7735      2.00000
    113     -16.7627      2.00000
    114     -16.7545      2.00000
    115     -16.7378      2.00000
    116     -16.7189      2.00000
    117     -16.7121      2.00000
    118     -16.7034      2.00000
    119     -16.6797      2.00000
    120     -16.6394      2.00000
    121     -16.6226      2.00000
    122     -16.5976      2.00000
    123     -16.5738      2.00000
    124     -16.5703      2.00000
    125     -16.5499      2.00000
    126     -16.5204      2.00000
    127     -16.4765      2.00000
    128     -16.4255      2.00000
    129     -16.4150      2.00000
    130     -16.3843      2.00000
    131     -16.2915      2.00000
    132     -16.2843      2.00000
    133     -16.2719      2.00000
    134     -16.2645      2.00000
    135     -16.2385      2.00000
    136     -16.1810      2.00000
    137     -16.0705      2.00000
    138     -16.0317      2.00000
    139     -15.8524      2.00000
    140     -15.8328      2.00000
    141     -15.7845      2.00000
    142     -15.7295      2.00000
    143     -15.6915      2.00000
    144     -15.6739      2.00000
    145     -15.6530      2.00000
    146     -15.6304      2.00000
    147     -15.5996      2.00000
    148     -15.5483      2.00000
    149     -15.5258      2.00000
    150     -15.5066      2.00000
    151     -15.4933      2.00000
    152     -15.4620      2.00000
    153     -15.4504      2.00000
    154     -15.4453      2.00000
    155     -15.4239      2.00000
    156     -15.4224      2.00000
    157     -15.4168      2.00000
    158     -15.4011      2.00000
    159     -15.3842      2.00000
    160     -15.3160      2.00000
    161     -15.3022      2.00000
    162     -15.2976      2.00000
    163     -15.2760      2.00000
    164     -15.2566      2.00000
    165     -15.2388      2.00000
    166     -15.2338      2.00000
    167     -15.2082      2.00000
    168     -15.1944      2.00000
    169     -15.1771      2.00000
    170     -15.1654      2.00000
    171     -15.1374      2.00000
    172     -15.1307      2.00000
    173     -15.1149      2.00000
    174     -15.1058      2.00000
    175     -15.0827      2.00000
    176     -15.0622      2.00000
    177     -15.0494      2.00000
    178     -15.0275      2.00000
    179     -15.0180      2.00000
    180     -15.0165      2.00000
    181     -14.9969      2.00000
    182     -14.9737      2.00000
    183     -14.9569      2.00000
    184     -14.9533      2.00000
    185     -14.9452      2.00000
    186     -14.9231      2.00000
    187     -14.9122      2.00000
    188     -14.8792      2.00000
    189     -14.8590      2.00000
    190     -14.8585      2.00000
    191     -14.8330      2.00000
    192     -14.8021      2.00000
    193     -14.7924      2.00000
    194     -14.7761      2.00000
    195     -14.6572      2.00000
    196     -13.8969      2.00000
    197     -10.8633      2.00000
    198      -5.5054      2.00000
    199      -5.4248      2.00000
    200      -5.3541      2.00000
    201      -5.3050      2.00000
    202      -5.2077      2.00000
    203      -5.1834      2.00000
    204      -5.1276      2.00000
    205      -5.0314      2.00000
    206      -5.0119      2.00000
    207      -4.9552      2.00000
    208      -4.8823      2.00000
    209      -4.8556      2.00000
    210      -4.8337      2.00000
    211      -4.7580      2.00000
    212      -4.7347      2.00000
    213      -4.7128      2.00000
    214      -4.6407      2.00000
    215      -4.5791      2.00000
    216      -3.6541      2.00000
    217      -3.5562      2.00000
    218      -3.3896      2.00000
    219      -3.3586      2.00000
    220      -3.3099      2.00000
    221      -3.2585      2.00000
    222      -3.2065      2.00000
    223      -3.1749      2.00000
    224      -3.1699      2.00000
    225      -3.1167      2.00000
    226      -3.1086      2.00000
    227      -3.0819      2.00000
    228      -3.0665      2.00000
    229      -3.0475      2.00000
    230      -3.0091      2.00000
    231      -3.0071      2.00000
    232      -2.9805      2.00000
    233      -2.9710      2.00000
    234      -2.9335      2.00000
    235      -2.9267      2.00000
    236      -2.8981      2.00000
    237      -2.8846      2.00000
    238      -2.8508      2.00000
    239      -2.8153      2.00000
    240      -2.8104      2.00000
    241      -2.7873      2.00000
    242      -2.7847      2.00000
    243      -2.7654      2.00000
    244      -2.7403      2.00000
    245      -2.7364      2.00000
    246      -2.7086      2.00000
    247      -2.6890      2.00000
    248      -2.6495      2.00000
    249      -2.6372      2.00000
    250      -2.6220      2.00000
    251      -2.6138      2.00000
    252      -2.5777      2.00000
    253      -2.5665      2.00000
    254      -2.5615      2.00000
    255      -2.5172      2.00000
    256      -2.4978      2.00000
    257      -2.4800      2.00000
    258      -2.4603      2.00000
    259      -2.4389      2.00000
    260      -2.4245      2.00000
    261      -2.4051      2.00000
    262      -2.3925      2.00000
    263      -2.3511      2.00000
    264      -2.3019      2.00000
    265      -2.2689      2.00000
    266      -2.2592      2.00000
    267      -2.2097      2.00000
    268      -2.2047      2.00000
    269      -2.1402      2.00000
    270      -2.1313      2.00000
    271      -2.1157      2.00000
    272      -1.9765      2.00000
    273      -1.5085      2.00000
    274      -1.3695      2.00000
    275      -1.2805      2.00000
    276      -1.2134      2.00000
    277      -1.1853      2.00000
    278      -1.1676      2.00000
    279      -1.1535      2.00000
    280      -1.0483      2.00000
    281      -1.0052      2.00000
    282      -0.9886      2.00000
    283      -0.9588      2.00000
    284      -0.9374      2.00000
    285      -0.9048      2.00000
    286      -0.8748      2.00000
    287      -0.8522      2.00000
    288      -0.8349      2.00000
    289      -0.8181      2.00000
    290      -0.8060      2.00000
    291      -0.7874      2.00000
    292      -0.7735      2.00000
    293      -0.7611      2.00000
    294      -0.7518      2.00000
    295      -0.7161      2.00000
    296      -0.7012      2.00000
    297      -0.6890      2.00000
    298      -0.6509      2.00000
    299      -0.6396      2.00000
    300      -0.6126      2.00000
    301      -0.5979      2.00000
    302      -0.5752      2.00000
    303      -0.5619      2.00000
    304      -0.5381      2.00000
    305      -0.5257      2.00000
    306      -0.5170      2.00000
    307      -0.4921      2.00000
    308      -0.4776      2.00000
    309      -0.4524      2.00000
    310      -0.4456      2.00000
    311      -0.4310      2.00000
    312      -0.4150      2.00000
    313      -0.4137      2.00000
    314      -0.3806      2.00000
    315      -0.3643      2.00000
    316      -0.3581      2.00000
    317      -0.3406      2.00000
    318      -0.3329      2.00000
    319      -0.3120      2.00000
    320      -0.3088      2.00000
    321      -0.2877      2.00000
    322      -0.2485      2.00000
    323      -0.2408      2.00000
    324      -0.2202      2.00000
    325      -0.2139      2.00000
    326      -0.1965      2.00000
    327      -0.1871      2.00000
    328      -0.1808      2.00000
    329      -0.1526      2.00000
    330      -0.1350      2.00000
    331      -0.1165      2.00000
    332      -0.0940      2.00000
    333      -0.0835      2.00000
    334      -0.0677      2.00000
    335      -0.0522      2.00000
    336      -0.0455      2.00000
    337      -0.0116      2.00000
    338      -0.0012      2.00000
    339       0.0333      2.00000
    340       0.0493      2.00000
    341       0.0603      2.00000
    342       0.0915      2.00000
    343       0.1102      2.00000
    344       0.1378      2.00000
    345       0.1759      2.00000
    346       0.1820      2.00000
    347       0.2020      2.00000
    348       0.2210      2.00000
    349       0.2496      2.00000
    350       0.2849      2.00000
    351       0.3165      2.00000
    352       0.3294      2.00000
    353       0.3577      2.00000
    354       0.3857      2.00000
    355       0.4315      2.00000
    356       0.4475      2.00000
    357       0.4628      2.00000
    358       0.4976      2.00000
    359       0.5363      2.00000
    360       0.5963      2.00000
    361       0.6078      2.00000
    362       0.6259      2.00000
    363       0.6355      2.00000
    364       0.6804      2.00000
    365       0.6863      2.00000
    366       0.7276      2.00000
    367       0.7876      2.00000
    368       0.7974      2.00000
    369       0.8299      2.00000
    370       0.8773      2.00000
    371       0.9023      2.00000
    372       0.9465      2.00000
    373       0.9556      2.00000
    374       0.9615      2.00000
    375       0.9818      2.00000
    376       0.9918      2.00000
    377       1.0238      2.00000
    378       1.0334      2.00000
    379       1.0466      2.00000
    380       1.0736      2.00000
    381       1.1267      2.00000
    382       1.1365      2.00000
    383       1.1453      2.00000
    384       1.1566      2.00000
    385       1.1618      2.00000
    386       1.1867      2.00000
    387       1.1946      2.00000
    388       1.2023      2.00000
    389       1.2363      2.00000
    390       1.2602      2.00000
    391       1.2855      2.00000
    392       1.2995      2.00000
    393       1.3165      2.00000
    394       1.3384      2.00000
    395       1.3510      2.00000
    396       1.3682      2.00000
    397       1.3723      2.00000
    398       1.3958      2.00000
    399       1.4116      2.00000
    400       1.4180      2.00000
    401       1.4318      2.00000
    402       1.4488      2.00000
    403       1.4645      2.00000
    404       1.4765      2.00000
    405       1.4820      2.00000
    406       1.5143      2.00000
    407       1.5448      2.00000
    408       1.5599      2.00000
    409       1.5799      2.00000
    410       1.5892      2.00000
    411       1.6082      2.00000
    412       1.6285      2.00000
    413       1.6380      2.00000
    414       1.6598      2.00000
    415       1.7009      2.00000
    416       1.7148      2.00000
    417       1.7254      2.00000
    418       1.7522      2.00000
    419       1.7758      2.00000
    420       1.7788      2.00000
    421       1.8384      2.00000
    422       1.8936      2.00000
    423       1.9488      2.00000
    424       1.9698      2.00000
    425       2.0110      2.00000
    426       2.8858      2.00000
    427       2.9411      2.00000
    428       3.0687      2.00000
    429       6.5159      0.00000
    430       7.7054      0.00000
    431       7.7837      0.00000
    432       7.8783      0.00000
    433       7.9801      0.00000
    434       8.1066      0.00000
    435       8.1261      0.00000
    436       8.1855      0.00000
    437       8.2949      0.00000
    438       8.3292      0.00000
    439       8.3674      0.00000
    440       8.3807      0.00000
    441       8.4138      0.00000
    442       8.4531      0.00000
    443       8.4889      0.00000
    444       8.5271      0.00000
    445       8.5425      0.00000
    446       8.5868      0.00000
    447       8.5950      0.00000
    448       8.6470      0.00000
    449       8.6550      0.00000
    450       8.6651      0.00000
    451       8.7186      0.00000
    452       8.7417      0.00000
    453       8.7683      0.00000
    454       8.7871      0.00000
    455       8.8067      0.00000
    456       8.8119      0.00000
    457       8.8611      0.00000
    458       8.8693      0.00000
    459       8.8726      0.00000
    460       8.9025      0.00000
    461       8.9231      0.00000
    462       8.9355      0.00000
    463       8.9471      0.00000
    464       8.9813      0.00000
    465       9.0038      0.00000
    466       9.0099      0.00000
    467       9.0243      0.00000
    468       9.0515      0.00000
    469       9.0718      0.00000
    470       9.0942      0.00000
    471       9.1272      0.00000
    472       9.1416      0.00000
    473       9.1470      0.00000
    474       9.1624      0.00000
    475       9.1786      0.00000
    476       9.1943      0.00000
    477       9.2044      0.00000
    478       9.2150      0.00000
    479       9.2272      0.00000
    480       9.2422      0.00000
    481       9.2647      0.00000
    482       9.2795      0.00000
    483       9.2860      0.00000
    484       9.3029      0.00000
    485       9.3141      0.00000
    486       9.3249      0.00000
    487       9.3301      0.00000
    488       9.3583      0.00000
    489       9.3774      0.00000
    490       9.4087      0.00000
    491       9.4176      0.00000
    492       9.4388      0.00000
    493       9.4464      0.00000
    494       9.4543      0.00000
    495       9.4854      0.00000
    496       9.4917      0.00000
    497       9.5023      0.00000
    498       9.5139      0.00000
    499       9.5344      0.00000
    500       9.5548      0.00000
    501       9.5748      0.00000
    502       9.5772      0.00000
    503       9.5976      0.00000
    504       9.6112      0.00000
    505       9.6237      0.00000
    506       9.6452      0.00000
    507       9.6723      0.00000
    508       9.6938      0.00000
    509       9.7159      0.00000
    510       9.7418      0.00000
    511       9.7449      0.00000
    512       9.7700      0.00000
    513       9.7862      0.00000
    514       9.7967      0.00000
    515       9.8134      0.00000
    516       9.8372      0.00000
    517       9.8519      0.00000
    518       9.8659      0.00000
    519       9.8980      0.00000
    520       9.9448      0.00000
    521       9.9611      0.00000
    522       9.9927      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4729      2.00000
      2     -36.4712      2.00000
      3     -36.4709      2.00000
      4     -36.4672      2.00000
      5     -36.3994      2.00000
      6     -36.2149      2.00000
      7     -36.1642      2.00000
      8     -36.1274      2.00000
      9     -36.0821      2.00000
     10     -36.0440      2.00000
     11     -36.0054      2.00000
     12     -35.9736      2.00000
     13     -35.9702      2.00000
     14     -35.9702      2.00000
     15     -35.8807      2.00000
     16     -35.8519      2.00000
     17     -35.8492      2.00000
     18     -35.8492      2.00000
     19     -35.7838      2.00000
     20     -35.7697      2.00000
     21     -35.7032      2.00000
     22     -35.6551      2.00000
     23     -35.6524      2.00000
     24     -35.6524      2.00000
     25     -35.4639      2.00000
     26     -35.4607      2.00000
     27     -35.4607      2.00000
     28     -35.0617      2.00000
     29     -35.0534      2.00000
     30     -35.0534      2.00000
     31     -18.7386      2.00000
     32     -18.6692      2.00000
     33     -18.6163      2.00000
     34     -18.5893      2.00000
     35     -18.5140      2.00000
     36     -18.4829      2.00000
     37     -18.4064      2.00000
     38     -18.3245      2.00000
     39     -18.2820      2.00000
     40     -18.2200      2.00000
     41     -18.1807      2.00000
     42     -18.1382      2.00000
     43     -18.1212      2.00000
     44     -18.1033      2.00000
     45     -18.0890      2.00000
     46     -18.0517      2.00000
     47     -17.9633      2.00000
     48     -17.9025      2.00000
     49     -17.8302      2.00000
     50     -17.8135      2.00000
     51     -17.7539      2.00000
     52     -17.6856      2.00000
     53     -17.6646      2.00000
     54     -17.6029      2.00000
     55     -17.5915      2.00000
     56     -17.5790      2.00000
     57     -17.5678      2.00000
     58     -17.5536      2.00000
     59     -17.5201      2.00000
     60     -17.5045      2.00000
     61     -17.4606      2.00000
     62     -17.4537      2.00000
     63     -17.4292      2.00000
     64     -17.4082      2.00000
     65     -17.3763      2.00000
     66     -17.3492      2.00000
     67     -17.3339      2.00000
     68     -17.3190      2.00000
     69     -17.3096      2.00000
     70     -17.2877      2.00000
     71     -17.2745      2.00000
     72     -17.2693      2.00000
     73     -17.2604      2.00000
     74     -17.2440      2.00000
     75     -17.2334      2.00000
     76     -17.2264      2.00000
     77     -17.1883      2.00000
     78     -17.1751      2.00000
     79     -17.1545      2.00000
     80     -17.1473      2.00000
     81     -17.1397      2.00000
     82     -17.1238      2.00000
     83     -17.1158      2.00000
     84     -17.0992      2.00000
     85     -17.0899      2.00000
     86     -17.0807      2.00000
     87     -17.0733      2.00000
     88     -17.0660      2.00000
     89     -17.0594      2.00000
     90     -17.0521      2.00000
     91     -17.0402      2.00000
     92     -17.0226      2.00000
     93     -17.0132      2.00000
     94     -17.0027      2.00000
     95     -16.9868      2.00000
     96     -16.9783      2.00000
     97     -16.9590      2.00000
     98     -16.9502      2.00000
     99     -16.9306      2.00000
    100     -16.9260      2.00000
    101     -16.9082      2.00000
    102     -16.8962      2.00000
    103     -16.8832      2.00000
    104     -16.8792      2.00000
    105     -16.8724      2.00000
    106     -16.8558      2.00000
    107     -16.8454      2.00000
    108     -16.8284      2.00000
    109     -16.8222      2.00000
    110     -16.8024      2.00000
    111     -16.7811      2.00000
    112     -16.7735      2.00000
    113     -16.7627      2.00000
    114     -16.7545      2.00000
    115     -16.7378      2.00000
    116     -16.7189      2.00000
    117     -16.7121      2.00000
    118     -16.7034      2.00000
    119     -16.6797      2.00000
    120     -16.6394      2.00000
    121     -16.6226      2.00000
    122     -16.5976      2.00000
    123     -16.5738      2.00000
    124     -16.5703      2.00000
    125     -16.5499      2.00000
    126     -16.5204      2.00000
    127     -16.4765      2.00000
    128     -16.4255      2.00000
    129     -16.4150      2.00000
    130     -16.3843      2.00000
    131     -16.2915      2.00000
    132     -16.2843      2.00000
    133     -16.2719      2.00000
    134     -16.2645      2.00000
    135     -16.2385      2.00000
    136     -16.1810      2.00000
    137     -16.0705      2.00000
    138     -16.0317      2.00000
    139     -15.8524      2.00000
    140     -15.8328      2.00000
    141     -15.7845      2.00000
    142     -15.7295      2.00000
    143     -15.6915      2.00000
    144     -15.6739      2.00000
    145     -15.6530      2.00000
    146     -15.6304      2.00000
    147     -15.5996      2.00000
    148     -15.5483      2.00000
    149     -15.5258      2.00000
    150     -15.5066      2.00000
    151     -15.4933      2.00000
    152     -15.4620      2.00000
    153     -15.4504      2.00000
    154     -15.4453      2.00000
    155     -15.4239      2.00000
    156     -15.4224      2.00000
    157     -15.4168      2.00000
    158     -15.4012      2.00000
    159     -15.3842      2.00000
    160     -15.3160      2.00000
    161     -15.3022      2.00000
    162     -15.2976      2.00000
    163     -15.2760      2.00000
    164     -15.2567      2.00000
    165     -15.2388      2.00000
    166     -15.2338      2.00000
    167     -15.2082      2.00000
    168     -15.1944      2.00000
    169     -15.1771      2.00000
    170     -15.1654      2.00000
    171     -15.1374      2.00000
    172     -15.1307      2.00000
    173     -15.1149      2.00000
    174     -15.1058      2.00000
    175     -15.0827      2.00000
    176     -15.0622      2.00000
    177     -15.0494      2.00000
    178     -15.0275      2.00000
    179     -15.0180      2.00000
    180     -15.0165      2.00000
    181     -14.9969      2.00000
    182     -14.9737      2.00000
    183     -14.9569      2.00000
    184     -14.9533      2.00000
    185     -14.9452      2.00000
    186     -14.9231      2.00000
    187     -14.9123      2.00000
    188     -14.8792      2.00000
    189     -14.8591      2.00000
    190     -14.8585      2.00000
    191     -14.8330      2.00000
    192     -14.8021      2.00000
    193     -14.7924      2.00000
    194     -14.7761      2.00000
    195     -14.6572      2.00000
    196     -13.8969      2.00000
    197     -10.8633      2.00000
    198      -5.5054      2.00000
    199      -5.4248      2.00000
    200      -5.3541      2.00000
    201      -5.3050      2.00000
    202      -5.2077      2.00000
    203      -5.1834      2.00000
    204      -5.1276      2.00000
    205      -5.0314      2.00000
    206      -5.0119      2.00000
    207      -4.9551      2.00000
    208      -4.8823      2.00000
    209      -4.8556      2.00000
    210      -4.8337      2.00000
    211      -4.7580      2.00000
    212      -4.7347      2.00000
    213      -4.7128      2.00000
    214      -4.6407      2.00000
    215      -4.5791      2.00000
    216      -3.6541      2.00000
    217      -3.5562      2.00000
    218      -3.3896      2.00000
    219      -3.3586      2.00000
    220      -3.3099      2.00000
    221      -3.2585      2.00000
    222      -3.2065      2.00000
    223      -3.1749      2.00000
    224      -3.1699      2.00000
    225      -3.1167      2.00000
    226      -3.1086      2.00000
    227      -3.0819      2.00000
    228      -3.0665      2.00000
    229      -3.0475      2.00000
    230      -3.0091      2.00000
    231      -3.0071      2.00000
    232      -2.9805      2.00000
    233      -2.9710      2.00000
    234      -2.9335      2.00000
    235      -2.9267      2.00000
    236      -2.8981      2.00000
    237      -2.8846      2.00000
    238      -2.8508      2.00000
    239      -2.8153      2.00000
    240      -2.8104      2.00000
    241      -2.7873      2.00000
    242      -2.7847      2.00000
    243      -2.7654      2.00000
    244      -2.7403      2.00000
    245      -2.7364      2.00000
    246      -2.7086      2.00000
    247      -2.6890      2.00000
    248      -2.6495      2.00000
    249      -2.6372      2.00000
    250      -2.6220      2.00000
    251      -2.6138      2.00000
    252      -2.5777      2.00000
    253      -2.5665      2.00000
    254      -2.5615      2.00000
    255      -2.5172      2.00000
    256      -2.4978      2.00000
    257      -2.4800      2.00000
    258      -2.4603      2.00000
    259      -2.4389      2.00000
    260      -2.4245      2.00000
    261      -2.4051      2.00000
    262      -2.3925      2.00000
    263      -2.3511      2.00000
    264      -2.3019      2.00000
    265      -2.2689      2.00000
    266      -2.2592      2.00000
    267      -2.2097      2.00000
    268      -2.2047      2.00000
    269      -2.1402      2.00000
    270      -2.1313      2.00000
    271      -2.1157      2.00000
    272      -1.9765      2.00000
    273      -1.5085      2.00000
    274      -1.3695      2.00000
    275      -1.2805      2.00000
    276      -1.2134      2.00000
    277      -1.1853      2.00000
    278      -1.1676      2.00000
    279      -1.1535      2.00000
    280      -1.0482      2.00000
    281      -1.0052      2.00000
    282      -0.9886      2.00000
    283      -0.9588      2.00000
    284      -0.9374      2.00000
    285      -0.9048      2.00000
    286      -0.8748      2.00000
    287      -0.8522      2.00000
    288      -0.8349      2.00000
    289      -0.8181      2.00000
    290      -0.8060      2.00000
    291      -0.7874      2.00000
    292      -0.7735      2.00000
    293      -0.7611      2.00000
    294      -0.7518      2.00000
    295      -0.7161      2.00000
    296      -0.7012      2.00000
    297      -0.6890      2.00000
    298      -0.6509      2.00000
    299      -0.6396      2.00000
    300      -0.6126      2.00000
    301      -0.5979      2.00000
    302      -0.5752      2.00000
    303      -0.5619      2.00000
    304      -0.5381      2.00000
    305      -0.5257      2.00000
    306      -0.5170      2.00000
    307      -0.4921      2.00000
    308      -0.4776      2.00000
    309      -0.4524      2.00000
    310      -0.4456      2.00000
    311      -0.4310      2.00000
    312      -0.4150      2.00000
    313      -0.4137      2.00000
    314      -0.3806      2.00000
    315      -0.3643      2.00000
    316      -0.3581      2.00000
    317      -0.3406      2.00000
    318      -0.3329      2.00000
    319      -0.3120      2.00000
    320      -0.3088      2.00000
    321      -0.2877      2.00000
    322      -0.2485      2.00000
    323      -0.2408      2.00000
    324      -0.2202      2.00000
    325      -0.2139      2.00000
    326      -0.1965      2.00000
    327      -0.1871      2.00000
    328      -0.1808      2.00000
    329      -0.1526      2.00000
    330      -0.1350      2.00000
    331      -0.1165      2.00000
    332      -0.0940      2.00000
    333      -0.0835      2.00000
    334      -0.0677      2.00000
    335      -0.0522      2.00000
    336      -0.0455      2.00000
    337      -0.0115      2.00000
    338      -0.0012      2.00000
    339       0.0333      2.00000
    340       0.0493      2.00000
    341       0.0603      2.00000
    342       0.0915      2.00000
    343       0.1102      2.00000
    344       0.1378      2.00000
    345       0.1759      2.00000
    346       0.1820      2.00000
    347       0.2020      2.00000
    348       0.2210      2.00000
    349       0.2496      2.00000
    350       0.2849      2.00000
    351       0.3165      2.00000
    352       0.3294      2.00000
    353       0.3577      2.00000
    354       0.3857      2.00000
    355       0.4315      2.00000
    356       0.4475      2.00000
    357       0.4628      2.00000
    358       0.4976      2.00000
    359       0.5363      2.00000
    360       0.5963      2.00000
    361       0.6078      2.00000
    362       0.6259      2.00000
    363       0.6355      2.00000
    364       0.6804      2.00000
    365       0.6863      2.00000
    366       0.7276      2.00000
    367       0.7876      2.00000
    368       0.7974      2.00000
    369       0.8299      2.00000
    370       0.8773      2.00000
    371       0.9023      2.00000
    372       0.9465      2.00000
    373       0.9556      2.00000
    374       0.9615      2.00000
    375       0.9818      2.00000
    376       0.9918      2.00000
    377       1.0238      2.00000
    378       1.0334      2.00000
    379       1.0466      2.00000
    380       1.0736      2.00000
    381       1.1267      2.00000
    382       1.1365      2.00000
    383       1.1453      2.00000
    384       1.1566      2.00000
    385       1.1618      2.00000
    386       1.1867      2.00000
    387       1.1946      2.00000
    388       1.2023      2.00000
    389       1.2363      2.00000
    390       1.2602      2.00000
    391       1.2855      2.00000
    392       1.2995      2.00000
    393       1.3165      2.00000
    394       1.3384      2.00000
    395       1.3510      2.00000
    396       1.3682      2.00000
    397       1.3723      2.00000
    398       1.3958      2.00000
    399       1.4116      2.00000
    400       1.4180      2.00000
    401       1.4318      2.00000
    402       1.4488      2.00000
    403       1.4645      2.00000
    404       1.4765      2.00000
    405       1.4820      2.00000
    406       1.5143      2.00000
    407       1.5448      2.00000
    408       1.5599      2.00000
    409       1.5799      2.00000
    410       1.5892      2.00000
    411       1.6082      2.00000
    412       1.6285      2.00000
    413       1.6380      2.00000
    414       1.6598      2.00000
    415       1.7009      2.00000
    416       1.7148      2.00000
    417       1.7254      2.00000
    418       1.7522      2.00000
    419       1.7758      2.00000
    420       1.7788      2.00000
    421       1.8384      2.00000
    422       1.8936      2.00000
    423       1.9488      2.00000
    424       1.9698      2.00000
    425       2.0110      2.00000
    426       2.8858      2.00000
    427       2.9411      2.00000
    428       3.0687      2.00000
    429       6.5159      0.00000
    430       7.7054      0.00000
    431       7.7837      0.00000
    432       7.8783      0.00000
    433       7.9801      0.00000
    434       8.1066      0.00000
    435       8.1261      0.00000
    436       8.1855      0.00000
    437       8.2949      0.00000
    438       8.3292      0.00000
    439       8.3674      0.00000
    440       8.3807      0.00000
    441       8.4138      0.00000
    442       8.4531      0.00000
    443       8.4889      0.00000
    444       8.5271      0.00000
    445       8.5425      0.00000
    446       8.5868      0.00000
    447       8.5950      0.00000
    448       8.6470      0.00000
    449       8.6550      0.00000
    450       8.6650      0.00000
    451       8.7186      0.00000
    452       8.7417      0.00000
    453       8.7683      0.00000
    454       8.7870      0.00000
    455       8.8067      0.00000
    456       8.8119      0.00000
    457       8.8611      0.00000
    458       8.8693      0.00000
    459       8.8726      0.00000
    460       8.9025      0.00000
    461       8.9231      0.00000
    462       8.9355      0.00000
    463       8.9471      0.00000
    464       8.9813      0.00000
    465       9.0038      0.00000
    466       9.0098      0.00000
    467       9.0242      0.00000
    468       9.0514      0.00000
    469       9.0718      0.00000
    470       9.0943      0.00000
    471       9.1273      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1624      0.00000
    475       9.1786      0.00000
    476       9.1943      0.00000
    477       9.2043      0.00000
    478       9.2150      0.00000
    479       9.2269      0.00000
    480       9.2421      0.00000
    481       9.2648      0.00000
    482       9.2797      0.00000
    483       9.2867      0.00000
    484       9.3032      0.00000
    485       9.3140      0.00000
    486       9.3254      0.00000
    487       9.3302      0.00000
    488       9.3575      0.00000
    489       9.3756      0.00000
    490       9.4081      0.00000
    491       9.4170      0.00000
    492       9.4388      0.00000
    493       9.4462      0.00000
    494       9.4538      0.00000
    495       9.4860      0.00000
    496       9.4921      0.00000
    497       9.5020      0.00000
    498       9.5129      0.00000
    499       9.5378      0.00000
    500       9.5507      0.00000
    501       9.5646      0.00000
    502       9.5755      0.00000
    503       9.6045      0.00000
    504       9.6143      0.00000
    505       9.6260      0.00000
    506       9.6482      0.00000
    507       9.6723      0.00000
    508       9.6894      0.00000
    509       9.7039      0.00000
    510       9.7352      0.00000
    511       9.7543      0.00000
    512       9.7619      0.00000
    513       9.7772      0.00000
    514       9.7899      0.00000
    515       9.8114      0.00000
    516       9.8311      0.00000
    517       9.8490      0.00000
    518       9.8881      0.00000
    519       9.8930      0.00000
    520       9.9336      0.00000
    521       9.9536      0.00000
    522       9.9680      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4729      2.00000
      2     -36.4712      2.00000
      3     -36.4709      2.00000
      4     -36.4672      2.00000
      5     -36.3994      2.00000
      6     -36.2149      2.00000
      7     -36.1642      2.00000
      8     -36.1274      2.00000
      9     -36.0821      2.00000
     10     -36.0440      2.00000
     11     -36.0054      2.00000
     12     -35.9736      2.00000
     13     -35.9702      2.00000
     14     -35.9702      2.00000
     15     -35.8807      2.00000
     16     -35.8519      2.00000
     17     -35.8492      2.00000
     18     -35.8492      2.00000
     19     -35.7838      2.00000
     20     -35.7697      2.00000
     21     -35.7032      2.00000
     22     -35.6551      2.00000
     23     -35.6524      2.00000
     24     -35.6524      2.00000
     25     -35.4639      2.00000
     26     -35.4607      2.00000
     27     -35.4607      2.00000
     28     -35.0617      2.00000
     29     -35.0534      2.00000
     30     -35.0534      2.00000
     31     -18.7386      2.00000
     32     -18.6692      2.00000
     33     -18.6163      2.00000
     34     -18.5893      2.00000
     35     -18.5140      2.00000
     36     -18.4829      2.00000
     37     -18.4064      2.00000
     38     -18.3245      2.00000
     39     -18.2820      2.00000
     40     -18.2200      2.00000
     41     -18.1807      2.00000
     42     -18.1382      2.00000
     43     -18.1212      2.00000
     44     -18.1032      2.00000
     45     -18.0890      2.00000
     46     -18.0517      2.00000
     47     -17.9633      2.00000
     48     -17.9025      2.00000
     49     -17.8302      2.00000
     50     -17.8135      2.00000
     51     -17.7539      2.00000
     52     -17.6856      2.00000
     53     -17.6646      2.00000
     54     -17.6029      2.00000
     55     -17.5915      2.00000
     56     -17.5790      2.00000
     57     -17.5678      2.00000
     58     -17.5536      2.00000
     59     -17.5201      2.00000
     60     -17.5045      2.00000
     61     -17.4606      2.00000
     62     -17.4537      2.00000
     63     -17.4291      2.00000
     64     -17.4082      2.00000
     65     -17.3763      2.00000
     66     -17.3492      2.00000
     67     -17.3339      2.00000
     68     -17.3190      2.00000
     69     -17.3096      2.00000
     70     -17.2877      2.00000
     71     -17.2745      2.00000
     72     -17.2693      2.00000
     73     -17.2604      2.00000
     74     -17.2440      2.00000
     75     -17.2334      2.00000
     76     -17.2264      2.00000
     77     -17.1883      2.00000
     78     -17.1751      2.00000
     79     -17.1545      2.00000
     80     -17.1473      2.00000
     81     -17.1397      2.00000
     82     -17.1238      2.00000
     83     -17.1158      2.00000
     84     -17.0992      2.00000
     85     -17.0899      2.00000
     86     -17.0807      2.00000
     87     -17.0733      2.00000
     88     -17.0660      2.00000
     89     -17.0594      2.00000
     90     -17.0521      2.00000
     91     -17.0402      2.00000
     92     -17.0226      2.00000
     93     -17.0132      2.00000
     94     -17.0027      2.00000
     95     -16.9868      2.00000
     96     -16.9783      2.00000
     97     -16.9590      2.00000
     98     -16.9502      2.00000
     99     -16.9306      2.00000
    100     -16.9260      2.00000
    101     -16.9082      2.00000
    102     -16.8962      2.00000
    103     -16.8832      2.00000
    104     -16.8792      2.00000
    105     -16.8724      2.00000
    106     -16.8558      2.00000
    107     -16.8454      2.00000
    108     -16.8284      2.00000
    109     -16.8222      2.00000
    110     -16.8024      2.00000
    111     -16.7811      2.00000
    112     -16.7735      2.00000
    113     -16.7627      2.00000
    114     -16.7545      2.00000
    115     -16.7378      2.00000
    116     -16.7189      2.00000
    117     -16.7121      2.00000
    118     -16.7034      2.00000
    119     -16.6797      2.00000
    120     -16.6394      2.00000
    121     -16.6226      2.00000
    122     -16.5976      2.00000
    123     -16.5738      2.00000
    124     -16.5703      2.00000
    125     -16.5499      2.00000
    126     -16.5204      2.00000
    127     -16.4765      2.00000
    128     -16.4255      2.00000
    129     -16.4150      2.00000
    130     -16.3843      2.00000
    131     -16.2915      2.00000
    132     -16.2843      2.00000
    133     -16.2719      2.00000
    134     -16.2645      2.00000
    135     -16.2385      2.00000
    136     -16.1810      2.00000
    137     -16.0705      2.00000
    138     -16.0317      2.00000
    139     -15.8524      2.00000
    140     -15.8328      2.00000
    141     -15.7845      2.00000
    142     -15.7295      2.00000
    143     -15.6915      2.00000
    144     -15.6739      2.00000
    145     -15.6530      2.00000
    146     -15.6304      2.00000
    147     -15.5996      2.00000
    148     -15.5483      2.00000
    149     -15.5258      2.00000
    150     -15.5066      2.00000
    151     -15.4933      2.00000
    152     -15.4620      2.00000
    153     -15.4504      2.00000
    154     -15.4453      2.00000
    155     -15.4239      2.00000
    156     -15.4224      2.00000
    157     -15.4168      2.00000
    158     -15.4012      2.00000
    159     -15.3842      2.00000
    160     -15.3160      2.00000
    161     -15.3022      2.00000
    162     -15.2976      2.00000
    163     -15.2760      2.00000
    164     -15.2566      2.00000
    165     -15.2388      2.00000
    166     -15.2338      2.00000
    167     -15.2082      2.00000
    168     -15.1944      2.00000
    169     -15.1771      2.00000
    170     -15.1654      2.00000
    171     -15.1374      2.00000
    172     -15.1307      2.00000
    173     -15.1149      2.00000
    174     -15.1058      2.00000
    175     -15.0827      2.00000
    176     -15.0622      2.00000
    177     -15.0494      2.00000
    178     -15.0275      2.00000
    179     -15.0180      2.00000
    180     -15.0165      2.00000
    181     -14.9969      2.00000
    182     -14.9737      2.00000
    183     -14.9569      2.00000
    184     -14.9533      2.00000
    185     -14.9452      2.00000
    186     -14.9231      2.00000
    187     -14.9122      2.00000
    188     -14.8792      2.00000
    189     -14.8590      2.00000
    190     -14.8585      2.00000
    191     -14.8330      2.00000
    192     -14.8021      2.00000
    193     -14.7924      2.00000
    194     -14.7761      2.00000
    195     -14.6572      2.00000
    196     -13.8969      2.00000
    197     -10.8633      2.00000
    198      -5.5054      2.00000
    199      -5.4248      2.00000
    200      -5.3541      2.00000
    201      -5.3050      2.00000
    202      -5.2077      2.00000
    203      -5.1834      2.00000
    204      -5.1276      2.00000
    205      -5.0314      2.00000
    206      -5.0119      2.00000
    207      -4.9552      2.00000
    208      -4.8823      2.00000
    209      -4.8556      2.00000
    210      -4.8337      2.00000
    211      -4.7580      2.00000
    212      -4.7347      2.00000
    213      -4.7128      2.00000
    214      -4.6407      2.00000
    215      -4.5791      2.00000
    216      -3.6541      2.00000
    217      -3.5562      2.00000
    218      -3.3896      2.00000
    219      -3.3586      2.00000
    220      -3.3099      2.00000
    221      -3.2585      2.00000
    222      -3.2065      2.00000
    223      -3.1749      2.00000
    224      -3.1699      2.00000
    225      -3.1167      2.00000
    226      -3.1086      2.00000
    227      -3.0819      2.00000
    228      -3.0665      2.00000
    229      -3.0475      2.00000
    230      -3.0091      2.00000
    231      -3.0071      2.00000
    232      -2.9805      2.00000
    233      -2.9710      2.00000
    234      -2.9335      2.00000
    235      -2.9267      2.00000
    236      -2.8981      2.00000
    237      -2.8846      2.00000
    238      -2.8508      2.00000
    239      -2.8153      2.00000
    240      -2.8104      2.00000
    241      -2.7873      2.00000
    242      -2.7847      2.00000
    243      -2.7654      2.00000
    244      -2.7403      2.00000
    245      -2.7364      2.00000
    246      -2.7086      2.00000
    247      -2.6890      2.00000
    248      -2.6495      2.00000
    249      -2.6372      2.00000
    250      -2.6220      2.00000
    251      -2.6138      2.00000
    252      -2.5777      2.00000
    253      -2.5665      2.00000
    254      -2.5615      2.00000
    255      -2.5172      2.00000
    256      -2.4978      2.00000
    257      -2.4800      2.00000
    258      -2.4603      2.00000
    259      -2.4389      2.00000
    260      -2.4245      2.00000
    261      -2.4051      2.00000
    262      -2.3925      2.00000
    263      -2.3511      2.00000
    264      -2.3019      2.00000
    265      -2.2689      2.00000
    266      -2.2592      2.00000
    267      -2.2097      2.00000
    268      -2.2047      2.00000
    269      -2.1402      2.00000
    270      -2.1313      2.00000
    271      -2.1157      2.00000
    272      -1.9765      2.00000
    273      -1.5085      2.00000
    274      -1.3695      2.00000
    275      -1.2805      2.00000
    276      -1.2134      2.00000
    277      -1.1853      2.00000
    278      -1.1676      2.00000
    279      -1.1535      2.00000
    280      -1.0482      2.00000
    281      -1.0052      2.00000
    282      -0.9886      2.00000
    283      -0.9588      2.00000
    284      -0.9374      2.00000
    285      -0.9048      2.00000
    286      -0.8748      2.00000
    287      -0.8522      2.00000
    288      -0.8349      2.00000
    289      -0.8181      2.00000
    290      -0.8060      2.00000
    291      -0.7874      2.00000
    292      -0.7735      2.00000
    293      -0.7611      2.00000
    294      -0.7518      2.00000
    295      -0.7161      2.00000
    296      -0.7012      2.00000
    297      -0.6890      2.00000
    298      -0.6509      2.00000
    299      -0.6396      2.00000
    300      -0.6126      2.00000
    301      -0.5979      2.00000
    302      -0.5752      2.00000
    303      -0.5619      2.00000
    304      -0.5381      2.00000
    305      -0.5257      2.00000
    306      -0.5170      2.00000
    307      -0.4921      2.00000
    308      -0.4776      2.00000
    309      -0.4524      2.00000
    310      -0.4456      2.00000
    311      -0.4310      2.00000
    312      -0.4150      2.00000
    313      -0.4137      2.00000
    314      -0.3806      2.00000
    315      -0.3643      2.00000
    316      -0.3581      2.00000
    317      -0.3406      2.00000
    318      -0.3329      2.00000
    319      -0.3120      2.00000
    320      -0.3088      2.00000
    321      -0.2877      2.00000
    322      -0.2485      2.00000
    323      -0.2408      2.00000
    324      -0.2202      2.00000
    325      -0.2139      2.00000
    326      -0.1965      2.00000
    327      -0.1871      2.00000
    328      -0.1808      2.00000
    329      -0.1526      2.00000
    330      -0.1350      2.00000
    331      -0.1165      2.00000
    332      -0.0940      2.00000
    333      -0.0835      2.00000
    334      -0.0677      2.00000
    335      -0.0522      2.00000
    336      -0.0455      2.00000
    337      -0.0115      2.00000
    338      -0.0012      2.00000
    339       0.0333      2.00000
    340       0.0493      2.00000
    341       0.0603      2.00000
    342       0.0915      2.00000
    343       0.1102      2.00000
    344       0.1378      2.00000
    345       0.1759      2.00000
    346       0.1820      2.00000
    347       0.2020      2.00000
    348       0.2210      2.00000
    349       0.2496      2.00000
    350       0.2849      2.00000
    351       0.3165      2.00000
    352       0.3294      2.00000
    353       0.3577      2.00000
    354       0.3857      2.00000
    355       0.4315      2.00000
    356       0.4475      2.00000
    357       0.4628      2.00000
    358       0.4976      2.00000
    359       0.5363      2.00000
    360       0.5963      2.00000
    361       0.6078      2.00000
    362       0.6259      2.00000
    363       0.6355      2.00000
    364       0.6804      2.00000
    365       0.6863      2.00000
    366       0.7276      2.00000
    367       0.7876      2.00000
    368       0.7974      2.00000
    369       0.8299      2.00000
    370       0.8773      2.00000
    371       0.9023      2.00000
    372       0.9465      2.00000
    373       0.9556      2.00000
    374       0.9615      2.00000
    375       0.9818      2.00000
    376       0.9918      2.00000
    377       1.0238      2.00000
    378       1.0334      2.00000
    379       1.0466      2.00000
    380       1.0736      2.00000
    381       1.1267      2.00000
    382       1.1365      2.00000
    383       1.1453      2.00000
    384       1.1566      2.00000
    385       1.1618      2.00000
    386       1.1867      2.00000
    387       1.1946      2.00000
    388       1.2023      2.00000
    389       1.2363      2.00000
    390       1.2602      2.00000
    391       1.2855      2.00000
    392       1.2995      2.00000
    393       1.3165      2.00000
    394       1.3384      2.00000
    395       1.3510      2.00000
    396       1.3682      2.00000
    397       1.3723      2.00000
    398       1.3958      2.00000
    399       1.4116      2.00000
    400       1.4180      2.00000
    401       1.4318      2.00000
    402       1.4488      2.00000
    403       1.4645      2.00000
    404       1.4765      2.00000
    405       1.4820      2.00000
    406       1.5143      2.00000
    407       1.5448      2.00000
    408       1.5599      2.00000
    409       1.5799      2.00000
    410       1.5892      2.00000
    411       1.6082      2.00000
    412       1.6285      2.00000
    413       1.6380      2.00000
    414       1.6598      2.00000
    415       1.7009      2.00000
    416       1.7148      2.00000
    417       1.7254      2.00000
    418       1.7522      2.00000
    419       1.7758      2.00000
    420       1.7788      2.00000
    421       1.8384      2.00000
    422       1.8936      2.00000
    423       1.9488      2.00000
    424       1.9698      2.00000
    425       2.0110      2.00000
    426       2.8858      2.00000
    427       2.9411      2.00000
    428       3.0687      2.00000
    429       6.5159      0.00000
    430       7.7054      0.00000
    431       7.7837      0.00000
    432       7.8782      0.00000
    433       7.9801      0.00000
    434       8.1066      0.00000
    435       8.1261      0.00000
    436       8.1855      0.00000
    437       8.2949      0.00000
    438       8.3292      0.00000
    439       8.3674      0.00000
    440       8.3807      0.00000
    441       8.4138      0.00000
    442       8.4531      0.00000
    443       8.4889      0.00000
    444       8.5271      0.00000
    445       8.5425      0.00000
    446       8.5867      0.00000
    447       8.5950      0.00000
    448       8.6470      0.00000
    449       8.6549      0.00000
    450       8.6650      0.00000
    451       8.7186      0.00000
    452       8.7417      0.00000
    453       8.7683      0.00000
    454       8.7870      0.00000
    455       8.8067      0.00000
    456       8.8119      0.00000
    457       8.8610      0.00000
    458       8.8693      0.00000
    459       8.8726      0.00000
    460       8.9025      0.00000
    461       8.9231      0.00000
    462       8.9354      0.00000
    463       8.9471      0.00000
    464       8.9813      0.00000
    465       9.0038      0.00000
    466       9.0098      0.00000
    467       9.0242      0.00000
    468       9.0514      0.00000
    469       9.0717      0.00000
    470       9.0943      0.00000
    471       9.1271      0.00000
    472       9.1415      0.00000
    473       9.1464      0.00000
    474       9.1623      0.00000
    475       9.1786      0.00000
    476       9.1941      0.00000
    477       9.2042      0.00000
    478       9.2148      0.00000
    479       9.2268      0.00000
    480       9.2419      0.00000
    481       9.2648      0.00000
    482       9.2798      0.00000
    483       9.2861      0.00000
    484       9.3028      0.00000
    485       9.3140      0.00000
    486       9.3256      0.00000
    487       9.3303      0.00000
    488       9.3579      0.00000
    489       9.3760      0.00000
    490       9.4072      0.00000
    491       9.4175      0.00000
    492       9.4379      0.00000
    493       9.4459      0.00000
    494       9.4546      0.00000
    495       9.4855      0.00000
    496       9.4928      0.00000
    497       9.5036      0.00000
    498       9.5160      0.00000
    499       9.5357      0.00000
    500       9.5518      0.00000
    501       9.5664      0.00000
    502       9.5778      0.00000
    503       9.6012      0.00000
    504       9.6153      0.00000
    505       9.6246      0.00000
    506       9.6423      0.00000
    507       9.6712      0.00000
    508       9.6847      0.00000
    509       9.7073      0.00000
    510       9.7384      0.00000
    511       9.7588      0.00000
    512       9.7693      0.00000
    513       9.7805      0.00000
    514       9.7907      0.00000
    515       9.8098      0.00000
    516       9.8170      0.00000
    517       9.8554      0.00000
    518       9.8767      0.00000
    519       9.8897      0.00000
    520       9.9157      0.00000
    521       9.9469      0.00000
    522       9.9852      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
 12.371 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.371  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.560   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.240   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.381  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.289
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.264  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.264  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.02: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16531.55557-16531.54490-15389.20068    -0.00029    -0.00184     0.00193
  Hartree  5749.60472  5749.61042  6347.16331    -0.00151    -0.00044     0.00179
  E(xc)   -4016.87407 -4016.87420 -4012.55954    -0.00013    -0.00000     0.00000
  Local   -2331.55682 -2331.57608 -4032.27758    -0.00072     0.00209    -0.00369
  n-local -2152.97500 -2152.97450 -2165.18546     0.00133    -0.00007    -0.00002
  augment  1155.39419  1155.39639  1158.00747     0.00109     0.00002     0.00001
  Kinetic 14970.43871 14970.43776 14933.55049    -0.00061     0.00019     0.00008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.45740   -42.45867   -45.43555    -0.00084    -0.00005     0.00010
  in kB     -41.51795   -41.51918   -44.43020    -0.00082    -0.00005     0.00009
  external pressure =      -42.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.931E+02 0.274E+01 0.110E+03   -.110E+03 0.699E+01 -.137E+03   0.170E+02 -.973E+01 0.264E+02   0.469E-03 -.210E-03 0.683E-03
   0.824E+02 0.579E+01 0.626E+02   -.998E+02 0.367E+01 -.903E+02   0.174E+02 -.945E+01 0.277E+02   0.464E-03 -.242E-03 0.503E-03
   0.132E+03 0.181E+02 0.135E+03   -.149E+03 -.819E+01 -.162E+03   0.174E+02 -.992E+01 0.263E+02   0.501E-03 -.196E-03 0.676E-03
   -.741E+02 0.210E+01 -.139E+03   0.900E+02 -.127E+02 0.168E+03   -.160E+02 0.106E+02 -.281E+02   -.435E-03 0.228E-03 -.677E-03
   -.152E+03 -.873E+01 -.700E+02   0.169E+03 -.131E+01 0.972E+02   -.175E+02 0.100E+02 -.272E+02   -.490E-03 0.138E-03 -.528E-03
   -.886E+02 -.313E+01 -.887E+02   0.105E+03 -.711E+01 0.117E+03   -.169E+02 0.102E+02 -.278E+02   -.422E-03 0.207E-03 -.532E-03
   -.489E+02 0.793E+02 0.110E+03   0.490E+02 -.989E+02 -.137E+03   -.773E-01 0.196E+02 0.264E+02   -.532E-04 0.513E-03 0.681E-03
   -.462E+02 0.685E+02 0.626E+02   0.467E+02 -.882E+02 -.903E+02   -.508E+00 0.198E+02 0.277E+02   -.227E-04 0.522E-03 0.502E-03
   -.816E+02 0.105E+03 0.135E+03   0.818E+02 -.125E+03 -.162E+03   -.133E+00 0.201E+02 0.263E+02   -.823E-04 0.530E-03 0.677E-03
   0.352E+02 -.652E+02 -.139E+03   -.340E+02 0.843E+02 0.168E+03   -.119E+01 -.191E+02 -.281E+02   0.208E-04 -.489E-03 -.674E-03
   0.835E+02 -.127E+03 -.700E+02   -.836E+02 0.147E+03 0.972E+02   0.492E-01 -.202E+02 -.272E+02   0.125E-03 -.494E-03 -.528E-03
   0.470E+02 -.752E+02 -.887E+02   -.466E+02 0.949E+02 0.117E+03   -.438E+00 -.197E+02 -.278E+02   0.316E-04 -.471E-03 -.532E-03
   -.442E+02 -.820E+02 0.110E+03   0.611E+02 0.919E+02 -.137E+03   -.169E+02 -.986E+01 0.264E+02   -.416E-03 -.303E-03 0.682E-03
   -.362E+02 -.743E+02 0.626E+02   0.531E+02 0.846E+02 -.903E+02   -.169E+02 -.103E+02 0.277E+02   -.440E-03 -.279E-03 0.501E-03
   -.503E+02 -.123E+03 0.135E+03   0.676E+02 0.133E+03 -.162E+03   -.173E+02 -.101E+02 0.263E+02   -.419E-03 -.338E-03 0.676E-03
   0.389E+02 0.631E+02 -.139E+03   -.560E+02 -.716E+02 0.168E+03   0.172E+02 0.853E+01 -.281E+02   0.414E-03 0.263E-03 -.676E-03
   0.684E+02 0.136E+03 -.700E+02   -.858E+02 -.146E+03 0.972E+02   0.174E+02 0.101E+02 -.272E+02   0.366E-03 0.356E-03 -.530E-03
   0.416E+02 0.783E+02 -.887E+02   -.589E+02 -.878E+02 0.117E+03   0.173E+02 0.948E+01 -.278E+02   0.391E-03 0.263E-03 -.532E-03
   -.934E+02 -.352E+01 0.904E+02   0.111E+03 -.597E+01 -.117E+03   -.175E+02 0.949E+01 0.263E+02   -.482E-03 0.203E-03 0.745E-03
   -.151E+03 -.154E+02 0.742E+02   0.170E+03 0.689E+01 -.103E+03   -.189E+02 0.856E+01 0.288E+02   -.470E-03 0.127E-03 0.229E-03
   -.925E+02 -.129E+01 0.132E+03   0.110E+03 -.845E+01 -.159E+03   -.170E+02 0.974E+01 0.265E+02   -.471E-03 0.193E-03 0.704E-03
   0.878E+02 0.296E+01 -.109E+03   -.105E+03 0.715E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   0.434E-03 -.223E-03 -.496E-03
   0.123E+03 0.123E+02 -.133E+03   -.140E+03 -.167E+01 0.158E+03   0.167E+02 -.106E+02 -.250E+02   0.478E-03 -.243E-03 -.905E-03
   0.922E+02 0.720E+01 -.672E+02   -.109E+03 0.263E+01 0.950E+02   0.171E+02 -.983E+01 -.278E+02   0.440E-03 -.208E-03 -.435E-03
   0.497E+02 -.791E+02 0.904E+02   -.503E+02 0.990E+02 -.117E+03   0.505E+00 -.199E+02 0.263E+02   0.647E-04 -.518E-03 0.741E-03
   0.887E+02 -.123E+03 0.742E+02   -.908E+02 0.143E+03 -.103E+03   0.202E+01 -.206E+02 0.288E+02   0.127E-03 -.472E-03 0.229E-03
   0.474E+02 -.795E+02 0.132E+03   -.475E+02 0.991E+02 -.159E+03   0.890E-01 -.196E+02 0.265E+02   0.681E-04 -.506E-03 0.704E-03
   -.465E+02 0.745E+02 -.109E+03   0.461E+02 -.942E+02 0.137E+03   0.303E+00 0.197E+02 -.280E+02   -.256E-04 0.486E-03 -.495E-03
   -.723E+02 0.101E+03 -.133E+03   0.715E+02 -.120E+03 0.158E+03   0.801E+00 0.198E+02 -.250E+02   -.276E-04 0.536E-03 -.905E-03
   -.524E+02 0.763E+02 -.672E+02   0.524E+02 -.960E+02 0.950E+02   -.237E-01 0.197E+02 -.278E+02   -.414E-04 0.484E-03 -.435E-03
   0.436E+02 0.826E+02 0.904E+02   -.606E+02 -.930E+02 -.117E+03   0.169E+02 0.104E+02 0.263E+02   0.415E-03 0.317E-03 0.743E-03
   0.620E+02 0.138E+03 0.742E+02   -.788E+02 -.150E+03 -.103E+03   0.169E+02 0.121E+02 0.288E+02   0.345E-03 0.344E-03 0.231E-03
   0.451E+02 0.808E+02 0.132E+03   -.621E+02 -.907E+02 -.159E+03   0.170E+02 0.989E+01 0.265E+02   0.404E-03 0.310E-03 0.705E-03
   -.413E+02 -.775E+02 -.109E+03   0.585E+02 0.871E+02 0.137E+03   -.172E+02 -.959E+01 -.280E+02   -.410E-03 -.264E-03 -.495E-03
   -.510E+02 -.113E+03 -.133E+03   0.686E+02 0.122E+03 0.158E+03   -.175E+02 -.921E+01 -.250E+02   -.450E-03 -.292E-03 -.905E-03
   -.399E+02 -.835E+02 -.672E+02   0.569E+02 0.933E+02 0.950E+02   -.170E+02 -.987E+01 -.278E+02   -.399E-03 -.276E-03 -.436E-03
   -.631E+02 -.250E+02 0.371E+01   0.887E+02 0.443E+02 -.370E+01   -.256E+02 -.193E+02 -.112E-01   -.668E-03 -.509E-03 0.105E-03
   -.679E+02 -.166E+02 -.429E+02   0.941E+02 0.352E+02 0.427E+02   -.262E+02 -.186E+02 0.161E+00   -.725E-03 -.548E-03 -.239E-03
   -.672E+02 -.195E+02 0.376E+02   0.930E+02 0.387E+02 -.376E+02   -.258E+02 -.192E+02 -.306E-01   -.637E-03 -.468E-03 0.145E-03
   0.635E+02 0.235E+02 -.170E+02   -.894E+02 -.425E+02 0.173E+02   0.259E+02 0.190E+02 -.214E+00   0.699E-03 0.532E-03 0.488E-04
   0.552E+02 0.141E+02 -.102E+01   -.791E+02 -.356E+02 0.885E+00   0.239E+02 0.214E+02 0.135E+00   0.544E-03 0.409E-03 -.143E-03
   0.636E+02 0.252E+02 0.204E+02   -.892E+02 -.446E+02 -.202E+02   0.257E+02 0.193E+02 -.246E+00   0.640E-03 0.479E-03 0.756E-04
   0.532E+02 -.421E+02 0.371E+01   -.827E+02 0.547E+02 -.370E+01   0.295E+02 -.125E+02 -.111E-01   0.773E-03 -.324E-03 0.104E-03
   0.483E+02 -.505E+02 -.429E+02   -.775E+02 0.639E+02 0.427E+02   0.292E+02 -.134E+02 0.161E+00   0.838E-03 -.352E-03 -.240E-03
   0.505E+02 -.484E+02 0.376E+02   -.800E+02 0.612E+02 -.376E+02   0.296E+02 -.128E+02 -.306E-01   0.725E-03 -.314E-03 0.144E-03
   -.521E+02 0.432E+02 -.170E+02   0.815E+02 -.562E+02 0.173E+02   -.293E+02 0.129E+02 -.214E+00   -.811E-03 0.341E-03 0.481E-04
   -.398E+02 0.407E+02 -.102E+01   0.704E+02 -.507E+02 0.883E+00   -.305E+02 0.100E+02 0.135E+00   -.627E-03 0.267E-03 -.142E-03
   -.536E+02 0.424E+02 0.204E+02   0.832E+02 -.550E+02 -.202E+02   -.296E+02 0.126E+02 -.246E+00   -.736E-03 0.315E-03 0.760E-04
   0.992E+01 0.671E+02 0.371E+01   -.601E+01 -.990E+02 -.370E+01   -.391E+01 0.319E+02 -.111E-01   -.108E-03 0.831E-03 0.104E-03
   0.196E+02 0.671E+02 -.429E+02   -.166E+02 -.991E+02 0.427E+02   -.300E+01 0.320E+02 0.161E+00   -.113E-03 0.902E-03 -.239E-03
   0.167E+02 0.679E+02 0.376E+02   -.130E+02 -.999E+02 -.376E+02   -.372E+01 0.320E+02 -.306E-01   -.881E-04 0.785E-03 0.144E-03
   -.114E+02 -.668E+02 -.170E+02   0.789E+01 0.986E+02 0.173E+02   0.349E+01 -.319E+02 -.214E+00   0.112E-03 -.874E-03 0.486E-04
   -.154E+02 -.548E+02 -.102E+01   0.877E+01 0.863E+02 0.884E+00   0.660E+01 -.314E+02 0.135E+00   0.821E-04 -.675E-03 -.143E-03
   -.992E+01 -.677E+02 0.204E+02   0.604E+01 0.996E+02 -.202E+02   0.388E+01 -.319E+02 -.246E+00   0.956E-04 -.793E-03 0.770E-04
   -.857E+02 0.120E+02 0.454E+01   0.114E+03 0.292E+01 -.477E+01   -.283E+02 -.149E+02 0.229E+00   -.611E-03 -.339E-03 0.942E-04
   -.103E+03 0.318E+02 -.374E+02   0.133E+03 -.173E+02 0.368E+02   -.301E+02 -.145E+02 0.561E+00   -.639E-03 -.371E-03 -.215E-03
   -.898E+02 0.191E+02 0.327E+02   0.118E+03 -.405E+01 -.326E+02   -.285E+02 -.150E+02 -.394E-01   -.597E-03 -.327E-03 0.138E-03
   0.871E+02 -.138E+02 -.144E+02   -.116E+03 -.858E+00 0.135E+02   0.287E+02 0.146E+02 0.898E+00   0.624E-03 0.338E-03 0.901E-04
   0.712E+02 0.778E+01 0.366E+00   -.973E+02 -.238E+02 -.952E+00   0.261E+02 0.160E+02 0.581E+00   0.535E-03 0.344E-03 -.124E-03
   0.853E+02 -.111E+02 0.242E+02   -.114E+03 -.387E+01 -.245E+02   0.283E+02 0.149E+02 0.299E+00   0.586E-03 0.320E-03 0.681E-04
   0.325E+02 -.802E+02 0.454E+01   -.595E+02 0.973E+02 -.477E+01   0.270E+02 -.171E+02 0.229E+00   0.600E-03 -.361E-03 0.965E-04
   0.238E+02 -.105E+03 -.373E+02   -.514E+02 0.124E+03 0.368E+02   0.276E+02 -.188E+02 0.562E+00   0.642E-03 -.369E-03 -.215E-03
   0.284E+02 -.873E+02 0.327E+02   -.557E+02 0.104E+03 -.326E+02   0.273E+02 -.172E+02 -.393E-01   0.580E-03 -.355E-03 0.138E-03
   -.316E+02 0.823E+02 -.144E+02   0.587E+02 -.999E+02 0.135E+02   -.270E+02 0.176E+02 0.898E+00   -.604E-03 0.370E-03 0.897E-04
   -.423E+02 0.577E+02 0.364E+00   0.692E+02 -.723E+02 -.950E+00   -.269E+02 0.146E+02 0.581E+00   -.565E-03 0.293E-03 -.124E-03
   -.330E+02 0.794E+02 0.242E+02   0.602E+02 -.965E+02 -.245E+02   -.271E+02 0.171E+02 0.299E+00   -.572E-03 0.348E-03 0.676E-04
   0.532E+02 0.682E+02 0.454E+01   -.545E+02 -.100E+03 -.477E+01   0.129E+01 0.320E+02 0.229E+00   0.118E-04 0.701E-03 0.954E-04
   0.789E+02 0.730E+02 -.373E+02   -.814E+02 -.106E+03 0.368E+02   0.249E+01 0.333E+02 0.562E+00   0.671E-06 0.740E-03 -.214E-03
   0.614E+02 0.682E+02 0.327E+02   -.627E+02 -.100E+03 -.326E+02   0.124E+01 0.322E+02 -.394E-01   0.179E-04 0.681E-03 0.138E-03
   -.555E+02 -.685E+02 -.144E+02   0.572E+02 0.101E+03 0.135E+02   -.171E+01 -.322E+02 0.898E+00   -.196E-04 -.706E-03 0.906E-04
   -.288E+02 -.655E+02 0.365E+00   0.280E+02 0.961E+02 -.951E+00   0.845E+00 -.306E+02 0.581E+00   0.298E-04 -.636E-03 -.124E-03
   -.522E+02 -.683E+02 0.242E+02   0.535E+02 0.100E+03 -.245E+02   -.122E+01 -.320E+02 0.300E+00   -.152E-04 -.668E-03 0.688E-04
   0.205E-03 -.596E-03 0.363E+02   -.306E-03 0.654E-03 -.691E+02   0.957E-04 -.597E-04 0.327E+02   0.151E-06 -.949E-06 0.102E-03
   0.331E-03 0.371E-03 -.956E+02   -.327E-03 -.341E-03 0.960E+02   -.954E-06 -.297E-04 -.424E+00   0.127E-06 -.931E-06 -.150E-03
   -.273E-03 -.160E-04 0.106E+03   0.244E-03 -.588E-04 -.139E+03   0.255E-04 0.709E-04 0.325E+02   -.193E-06 -.109E-05 0.204E-03
   0.676E-03 0.434E-03 0.300E+02   -.702E-03 -.355E-03 -.574E+02   0.296E-04 -.857E-04 0.273E+02   -.614E-06 -.382E-06 -.838E-04
   0.684E-03 0.781E-03 0.517E+02   -.721E-03 -.739E-03 -.845E+02   0.361E-04 -.481E-04 0.327E+02   -.114E-05 0.146E-05 0.378E-04
   0.107E+03 0.471E+02 0.183E+02   -.105E+03 -.479E+02 -.177E+02   -.193E+01 0.798E+00 -.609E+00   0.523E-04 0.487E-04 0.172E-03
   0.105E+03 0.250E+02 -.127E+03   -.105E+03 -.284E+02 0.125E+03   -.246E+00 0.340E+01 0.124E+01   0.139E-04 0.258E-04 -.346E-03
   0.127E+03 0.660E+02 0.101E+03   -.125E+03 -.670E+02 -.100E+03   -.178E+01 0.990E+00 -.628E+00   0.856E-04 0.127E-03 0.261E-03
   -.104E+03 -.384E+02 -.133E+02   0.102E+03 0.395E+02 0.138E+02   0.185E+01 -.114E+01 -.491E+00   -.531E-04 0.100E-04 0.911E-04
   -.152E+03 -.190E+03 -.198E+02   0.149E+03 0.188E+03 0.189E+02   0.317E+01 0.222E+01 0.881E+00   -.132E-03 -.135E-03 -.255E-03
   -.107E+03 -.475E+02 0.481E+02   0.105E+03 0.482E+02 -.475E+02   0.199E+01 -.732E+00 -.589E+00   -.623E-04 -.625E-04 0.134E-03
   -.941E+02 0.687E+02 0.183E+02   0.938E+02 -.666E+02 -.177E+02   0.275E+00 -.207E+01 -.609E+00   -.679E-04 0.223E-04 0.173E-03
   -.741E+02 0.783E+02 -.127E+03   0.769E+02 -.764E+02 0.125E+03   -.282E+01 -.191E+01 0.124E+01   -.289E-04 0.825E-06 -.348E-03
   -.121E+03 0.770E+02 0.101E+03   0.121E+03 -.750E+02 -.100E+03   0.317E-01 -.203E+01 -.628E+00   -.152E-03 0.104E-04 0.262E-03
   0.851E+02 -.707E+02 -.133E+02   -.852E+02 0.685E+02 0.138E+02   0.622E-01 0.218E+01 -.491E+00   0.173E-04 -.517E-04 0.916E-04
   0.241E+03 -.366E+02 -.198E+02   -.237E+03 0.349E+02 0.189E+02   -.351E+01 0.164E+01 0.881E+00   0.183E-03 -.467E-04 -.255E-03
   0.945E+02 -.687E+02 0.481E+02   -.941E+02 0.666E+02 -.475E+02   -.362E+00 0.209E+01 -.589E+00   0.850E-04 -.222E-04 0.133E-03
   -.125E+02 -.116E+03 0.183E+02   0.108E+02 0.115E+03 -.177E+02   0.166E+01 0.127E+01 -.609E+00   0.167E-04 -.697E-04 0.173E-03
   -.308E+02 -.103E+03 -.127E+03   0.277E+02 0.105E+03 0.125E+03   0.307E+01 -.149E+01 0.124E+01   0.162E-04 -.258E-04 -.350E-03
   -.635E+01 -.143E+03 0.101E+03   0.460E+01 0.142E+03 -.100E+03   0.175E+01 0.104E+01 -.628E+00   0.671E-04 -.138E-03 0.261E-03
   0.187E+02 0.109E+03 -.133E+02   -.168E+02 -.108E+03 0.138E+02   -.192E+01 -.103E+01 -.491E+00   0.328E-04 0.416E-04 0.905E-04
   -.886E+02 0.227E+03 -.198E+02   0.883E+02 -.223E+03 0.189E+02   0.337E+00 -.386E+01 0.881E+00   -.530E-04 0.180E-03 -.256E-03
   0.122E+02 0.116E+03 0.481E+02   -.106E+02 -.115E+03 -.475E+02   -.163E+01 -.136E+01 -.589E+00   -.263E-04 0.836E-04 0.134E-03
   0.810E-03 -.771E-03 -.108E+03   -.815E-03 0.739E-03 0.109E+03   0.241E-06 0.264E-04 -.303E+00   -.221E-05 0.148E-06 -.419E-03
   0.123E-02 0.294E-03 0.473E+01   -.122E-02 -.317E-03 -.399E+01   -.133E-04 0.158E-04 -.741E+00   -.859E-06 0.131E-05 -.721E-04
   0.340E-03 0.210E-02 -.218E+02   -.354E-03 -.208E-02 0.224E+02   0.927E-05 -.261E-04 -.671E+00   -.212E-06 -.118E-05 -.137E-03
   -.192E-02 -.203E-02 0.621E+01   0.186E-02 0.195E-02 -.657E+01   0.576E-04 0.664E-04 0.355E+00   0.771E-06 0.246E-06 0.145E-03
   -.121E-02 -.736E-03 0.978E+02   0.119E-02 0.690E-03 -.971E+02   0.237E-04 0.367E-04 -.663E+00   0.234E-06 0.873E-06 0.278E-03
   -.719E-03 -.206E-02 0.821E+02   0.709E-03 0.207E-02 -.816E+02   0.852E-05 0.755E-05 -.439E+00   0.139E-05 -.905E-06 0.345E-03
   -.367E-03 -.226E-02 -.558E+02   0.366E-03 0.224E-02 0.564E+02   -.196E-05 0.335E-04 -.581E+00   0.153E-05 0.224E-06 -.591E-04
   0.595E-03 0.272E-02 -.136E+03   -.581E-03 -.270E-02 0.134E+03   -.214E-04 -.465E-04 0.204E+01   0.550E-06 -.150E-05 -.661E-03
   -.151E-02 -.156E-02 0.218E+01   0.150E-02 0.154E-02 -.149E+01   0.125E-04 0.147E-04 -.683E+00   0.579E-06 -.793E-07 -.148E-04
   0.105E-02 0.184E-02 0.487E+02   -.107E-02 -.184E-02 -.483E+02   0.324E-05 -.154E-04 -.393E+00   -.502E-06 -.116E-05 0.457E-03
   -.151E-03 -.192E-02 -.370E+02   0.150E-03 0.190E-02 0.347E+02   -.324E-05 0.219E-04 0.225E+01   -.218E-05 0.125E-06 -.258E-03
   0.550E-03 0.264E-02 0.112E+03   -.555E-03 -.263E-02 -.111E+03   0.489E-06 -.229E-04 -.269E+00   -.641E-06 0.642E-07 0.430E-03
   0.933E+01 0.408E+02 0.356E+01   -.105E+02 -.401E+02 -.310E+01   0.112E+01 -.755E+00 -.467E+00   0.613E-04 0.294E-04 0.884E-04
   0.129E+02 0.498E+02 -.345E+02   -.131E+02 -.491E+02 0.339E+02   0.263E+00 -.729E+00 0.611E+00   0.574E-04 0.243E-04 -.207E-03
   0.165E+02 0.467E+02 0.305E+02   -.175E+02 -.459E+02 -.302E+02   0.980E+00 -.759E+00 -.297E+00   0.706E-04 0.152E-04 0.124E-03
   -.779E+01 -.416E+02 -.145E+02   0.877E+01 0.408E+02 0.148E+02   -.988E+00 0.848E+00 -.379E+00   -.469E-04 -.463E-04 0.624E-04
   -.395E+02 -.299E+02 -.939E-01   0.419E+02 0.292E+02 -.236E+00   -.235E+01 0.740E+00 0.337E+00   -.742E-04 -.209E-04 -.132E-03
   -.952E+01 -.410E+02 0.197E+02   0.106E+02 0.402E+02 -.193E+02   -.110E+01 0.791E+00 -.408E+00   -.615E-04 -.317E-04 0.741E-04
   -.400E+02 -.123E+02 0.356E+01   0.399E+02 0.110E+02 -.310E+01   0.938E-01 0.135E+01 -.467E+00   -.572E-04 0.385E-04 0.892E-04
   -.496E+02 -.138E+02 -.345E+02   0.491E+02 0.132E+02 0.339E+02   0.500E+00 0.592E+00 0.611E+00   -.480E-04 0.345E-04 -.206E-03
   -.487E+02 -.904E+01 0.305E+02   0.485E+02 0.781E+01 -.302E+02   0.167E+00 0.123E+01 -.297E+00   -.501E-04 0.516E-04 0.124E-03
   0.400E+02 0.141E+02 -.145E+02   -.397E+02 -.128E+02 0.148E+02   -.240E+00 -.128E+01 -.379E+00   0.621E-04 -.191E-04 0.620E-04
   0.457E+02 -.193E+02 -.951E-01   -.462E+02 0.217E+02 -.235E+00   0.532E+00 -.240E+01 0.337E+00   0.560E-04 -.533E-04 -.131E-03
   0.402E+02 0.122E+02 0.197E+02   -.401E+02 -.109E+02 -.193E+02   -.135E+00 -.135E+01 -.408E+00   0.600E-04 -.376E-04 0.747E-04
   0.307E+02 -.285E+02 0.356E+01   -.295E+02 0.291E+02 -.310E+01   -.121E+01 -.593E+00 -.467E+00   -.520E-05 -.677E-04 0.891E-04
   0.367E+02 -.361E+02 -.345E+02   -.360E+02 0.359E+02 0.339E+02   -.763E+00 0.137E+00 0.611E+00   -.603E-05 -.604E-04 -.208E-03
   0.322E+02 -.377E+02 0.305E+02   -.310E+02 0.381E+02 -.302E+02   -.115E+01 -.469E+00 -.297E+00   -.200E-04 -.696E-04 0.123E-03
   -.322E+02 0.276E+02 -.145E+02   0.309E+02 -.280E+02 0.148E+02   0.123E+01 0.431E+00 -.379E+00   -.166E-04 0.642E-04 0.618E-04
   -.613E+01 0.492E+02 -.949E-01   0.431E+01 -.508E+02 -.235E+00   0.181E+01 0.166E+01 0.337E+00   0.181E-04 0.740E-04 -.131E-03
   -.307E+02 0.287E+02 0.197E+02   0.295E+02 -.293E+02 -.193E+02   0.124E+01 0.558E+00 -.408E+00   0.336E-05 0.708E-04 0.751E-04
   0.196E-04 0.164E-03 -.633E+02   -.123E-04 -.174E-03 0.703E+02   -.916E-05 0.120E-04 -.695E+01   -.571E-07 -.902E-07 -.189E-04
   -.394E-05 0.145E-03 -.729E+02   0.132E-04 -.160E-03 0.808E+02   -.975E-05 0.138E-04 -.786E+01   -.112E-06 0.717E-07 0.202E-04
   -.106E-03 -.466E-05 -.759E+02   0.131E-03 0.130E-06 0.837E+02   -.262E-04 0.691E-05 -.784E+01   -.392E-07 -.913E-07 0.346E-04
   0.257E-04 -.122E-03 -.650E+02   -.242E-04 0.138E-03 0.729E+02   -.925E-06 -.187E-04 -.788E+01   -.103E-06 -.107E-06 0.522E-04
 -----------------------------------------------------------------------------------------------
   -.519E-03 0.876E-03 -.934E+02   0.302E-12 0.675E-12 -.384E-12   0.579E-03 -.806E-03 0.934E+02   -.528E-05 -.440E-05 0.460E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85077      0.69474      0.41793         0.003617     -0.001643     -0.009173
      2.96179      0.68105      7.32134         0.013249      0.011382     -0.007381
      2.89982      0.70190     14.23391         0.001772     -0.002024     -0.006387
      1.85714      7.53724      6.37703        -0.012022      0.003610      0.011369
      2.08286      7.58693     13.28676        -0.004200      0.007813      0.011068
      1.89506      7.55830     20.19867        -0.010242      0.000422      0.008151
      7.52511      2.12146      0.41793        -0.000369      0.003909     -0.009187
      7.48146      2.22445      7.32134        -0.016491      0.005799     -0.007367
      7.49441      2.16036     14.23392         0.000857      0.002543     -0.006386
     -2.67994      6.11213      6.37702         0.002880     -0.012248      0.011373
     -2.83583      6.28276     13.28676        -0.004681     -0.007550      0.011049
     -2.71714      6.13444     20.19867         0.004744     -0.009084      0.008161
      3.95236      5.45621      0.41793        -0.003192     -0.002280     -0.009183
      3.88499      5.36691      7.32134         0.003244     -0.017174     -0.007376
      3.93403      5.41016     14.23392        -0.002604     -0.000521     -0.006447
      0.82279      2.89546      6.37702         0.009170      0.008604      0.011364
      0.75297      2.67513     13.28676         0.008940     -0.000230      0.010942
      0.82207      2.85208     20.19867         0.005493      0.008663      0.008163
      1.93314      7.58764      3.87447         0.007001      0.006743     -0.002516
      2.13754      7.62426     10.82389         0.008460      0.009539      0.000355
      1.92814      7.57908     17.69688         0.000287      0.002342     -0.007633
      2.87843      0.70904      2.92070         0.008317      0.000424      0.008770
      2.99857      0.72033      9.84125        -0.005464      0.001567     -0.000990
      2.90543      0.69833     16.73955         0.013030      0.004607      0.009177
     -2.76159      6.15275      3.87447        -0.009358      0.002730     -0.002562
     -2.89549      6.31144     10.82389        -0.012505      0.002530      0.000359
     -2.75167      6.15269     17.69688        -0.002165     -0.000911     -0.007645
      7.49889      2.13827      2.92070        -0.004496      0.006964      0.008769
      7.42904      2.23668      9.84125         0.001372     -0.005506     -0.001011
      7.49468      2.16700     16.73955        -0.010509      0.008982      0.009174
      0.82844      2.80444      3.87447         0.002339     -0.009427     -0.002513
      0.75795      2.60913     10.82389         0.004128     -0.012041      0.000448
      0.82353      2.81304     17.69688         0.001865     -0.001402     -0.007624
      3.95091      5.42511      2.92070        -0.003754     -0.007362      0.008838
      3.90062      5.31539      9.84125         0.004104      0.003992     -0.000946
      3.92813      5.40708     16.73955        -0.002521     -0.013599      0.009162
     -0.84715      4.02707      1.65920         0.006893      0.007771      0.000017
     -0.89474      4.09864      8.60257         0.003367      0.005366     -0.002945
     -0.86342      4.05586     15.47235         0.004622      0.008278      0.002526
      5.62471      4.24693      5.12041        -0.001991     -0.013680      0.003123
      5.57657      4.31515     12.05471        -0.009522     -0.009657      0.002736
      5.62162      4.24813     18.94343        -0.005592     -0.010470     -0.001621
      1.71210      5.52522      1.65920        -0.010152      0.002067      0.000022
      1.67392      5.44820      8.60258        -0.006300      0.000268     -0.002925
      1.69531      5.49674     15.47235        -0.009451     -0.000144      0.002522
      3.06186      2.74767      5.12041         0.012705      0.005199      0.003111
      3.02684      2.67188     12.05470         0.013141     -0.003417      0.002736
      3.06236      2.74440     18.94344         0.011869      0.000396     -0.001625
     -0.86495      6.99253      1.65920         0.003286     -0.009798      0.000022
     -0.77918      6.99796      8.60257         0.002964     -0.005626     -0.002943
     -0.83189      6.99223     15.47235         0.004872     -0.008178      0.002524
      5.64166      1.27780      5.12041        -0.010804      0.008382      0.003110
      5.72482      1.28538     12.05471        -0.003589      0.013018      0.002733
      5.64425      1.27988     18.94343        -0.006252      0.010080     -0.001621
      5.01932      1.03250      1.64659         0.014780     -0.004394      0.000759
      5.11567      1.04089      8.56428         0.012597     -0.001027      0.011874
      5.05224      1.03315     15.47836         0.016459     -0.005860     -0.004836
     -0.25730      7.24140      5.06779        -0.012040     -0.000987     -0.008740
     -0.07509      7.22987     12.02256        -0.018001      0.000189     -0.004215
     -0.24287      7.24014     18.92123        -0.014008      0.003538     -0.000185
      6.14833      3.83061      1.64659        -0.003519      0.014950      0.000760
      6.09288      3.90986      8.56427        -0.005450      0.011448      0.011866
      6.13131      3.85879     15.47836        -0.003181      0.017184     -0.004834
     -1.36652      4.42889      5.06779         0.006685     -0.009867     -0.008743
     -1.44763      4.59244     12.02257         0.008819     -0.015699     -0.004214
     -1.37263      4.44201     18.92123         0.003933     -0.013893     -0.000185
      3.16060      3.40931      1.64659        -0.011189     -0.010514      0.000758
      3.11968      3.32165      8.56427        -0.007184     -0.010373      0.011865
      3.14469      3.38047     15.47836        -0.013299     -0.011286     -0.004845
      1.62381      4.87453      5.06779         0.005208      0.010969     -0.008754
      1.52272      4.72250     12.02257         0.009201      0.015664     -0.004217
      1.61550      4.86266     18.92123         0.010063      0.010375     -0.000184
      0.00000      0.00000      1.89075        -0.000005     -0.000003     -0.015755
      4.77608      8.27241      8.33418         0.000003     -0.000001     -0.019539
      4.77608      8.27240     15.83381        -0.000004     -0.000006     -0.011051
      9.55215      0.00001      5.42424         0.000003     -0.000008     -0.012596
      9.55216      0.00000     19.15503        -0.000002     -0.000005     -0.016268
      1.19898      2.07314      1.67968        -0.006072     -0.002554      0.000966
      1.13449      1.87760      8.50021        -0.012121     -0.003147     -0.002060
      1.19694      2.02697     15.51829        -0.008422     -0.002609      0.001315
      3.58714      6.23050      5.14236         0.008820      0.004491      0.001293
      3.49102      5.92919     11.99079        -0.005308      0.001276      0.000286
      3.57545      6.19313     18.95809         0.005802      0.001440     -0.000585
      7.15728      0.00177      1.67968         0.005256     -0.003986      0.000965
      7.35886      0.04370      8.50021         0.008787     -0.008926     -0.002067
      7.19828      0.02309     15.51829         0.006489     -0.005976      0.001325
     -2.41327      8.26372      5.14235        -0.008311      0.005405      0.001293
      2.67181      0.05871     11.99078         0.001539     -0.005227      0.000289
     -2.37506      8.27228     18.95808        -0.004145      0.004301     -0.000578
      5.97199      6.19750      1.67968         0.000836      0.006541      0.000962
      5.83487      6.35111      8.50021         0.003343      0.012085     -0.002067
      5.93302      6.22234     15.51829         0.001954      0.008617      0.001324
     -1.17388      2.05061      5.14235        -0.000520     -0.009908      0.001293
      8.16540      2.28450     11.99079         0.003778      0.003962      0.000286
     -1.20039      2.07941     18.95809        -0.001653     -0.005742     -0.000586
      0.00000      5.51494      6.83423        -0.000008     -0.000006      0.001322
      0.00000      5.51494     13.78422        -0.000008     -0.000006      0.003173
      0.00000      5.51494     20.69450        -0.000005     -0.000006      0.004096
      4.77608      2.75746      6.82090        -0.000001     -0.000007     -0.001897
      4.77607      2.75747     13.77272         0.000004     -0.000009      0.002870
      4.77608      2.75747     20.67950        -0.000000      0.000016      0.002737
      4.77608      2.75747      3.41652        -0.000002      0.000006      0.006434
      4.77608      2.75748     10.23102        -0.000006     -0.000034     -0.004808
      4.77608      2.75747     17.24732         0.000002      0.000001      0.004898
      0.00000      5.51494      3.38132        -0.000016     -0.000017     -0.000797
     -0.00001      5.51493     10.22369        -0.000007     -0.000003     -0.007428
      0.00000      5.51495     17.21687        -0.000006     -0.000011      0.000745
      3.66594      0.25056      1.66807         0.001070      0.002546     -0.003847
      3.77221      0.25477      8.56810         0.004600      0.001418      0.003429
      3.70122      0.24954     15.48886         0.003459      0.000753     -0.006023
      1.09684      8.01775      5.11427        -0.001105     -0.001663     -0.000550
      1.27268      8.03764     12.03850         0.000914     -0.004448      0.006608
      1.11043      8.02107     18.94513        -0.001353     -0.002115     -0.003635
      7.50220      3.04952      1.66807        -0.002895     -0.000228     -0.003828
      7.44541      3.13944      8.56810        -0.003475      0.003280      0.003438
      7.48545      3.08058     15.48887        -0.002352      0.002667     -0.006018
     -2.71593      5.21344      5.11427         0.002322     -0.000179     -0.000521
     -2.82106      5.35576     12.03851         0.003465      0.003091      0.006617
     -2.72559      5.22354     18.94513         0.002482     -0.000155     -0.003629
      3.16010      4.97234      1.66807         0.001598     -0.002432     -0.003897
      3.11061      4.87819      8.56810        -0.001156     -0.004699      0.003382
      3.14157      4.94230     15.48886        -0.001161     -0.003401     -0.005932
      1.61908      3.31364      5.11427        -0.000942      0.001762     -0.000549
      1.54838      3.15143     12.03851        -0.004558      0.001197      0.006612
      1.61515      3.30021     18.94513        -0.001137      0.002224     -0.003646
      9.55215      0.00000      6.43372        -0.000002      0.000001      0.013562
      4.77608      8.27241     20.13393        -0.000001     -0.000002      0.012038
      0.00000      0.00000      2.87025        -0.000002      0.000002      0.002055
     -4.77608      8.27241     16.81302         0.000000     -0.000003      0.004749
 -----------------------------------------------------------------------------------
    total drift:                                0.000055      0.000066     -0.003881


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09558112 eV

  energy  without entropy=     -918.09558112  energy(sigma->0) =     -918.09558112
 
 d Force = 0.9654632E-02[ 0.129E-02, 0.180E-01]  d Energy = 0.9595610E-02 0.590E-04
 d Force = 0.2077841E+02[ 0.207E+02, 0.209E+02]  d Ewald  = 0.2077835E+02 0.618E-04


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.45740     -0.00084      0.00010
     -0.00084    -42.45867     -0.00005
      0.00010     -0.00005    -45.43555
  FORCES: max atom, RMS     0.019539    0.011409
  FORCE total and by dimension    0.129579    0.019539
  Stress total and by dimension   75.297801   45.435553
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.324E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0611
 eigenvalue spectrum of G is  1.0611


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60723.77 KBytes
  max/ min on nodes  :       5675.63       4737.88

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.57: real time   14.64


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.71: real time    1.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.81

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.2035956E-03  (-0.3614535E-02)
 number of electron     856.0000023 magnetization 
 augmentation part      122.1206380 magnetization 

 Broyden mixing:
  rms(total) = 0.74236E-02    rms(broyden)= 0.74128E-02
  rms(prec ) = 0.74947E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.50040399
  -Hartree energ DENC   =    -17845.30022321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.33470563
  PAW double counting   =    101327.20698897  -101320.51507139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.85404011
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09578483 eV

  energy without entropy =     -918.09578483  energy(sigma->0) =     -918.09578483


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




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4175
 total energy-change (2. order) :-0.7478883E-04  (-0.1000371E-03)
 number of electron     856.0000023 magnetization 
 augmentation part      122.1212921 magnetization 

 Broyden mixing:
  rms(total) = 0.21324E-02    rms(broyden)= 0.21249E-02
  rms(prec ) = 0.22409E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1068
  1.1068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.50040399
  -Hartree energ DENC   =    -17845.01112172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31446787
  PAW double counting   =    101300.89808421  -101294.20417418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.12497109
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09585961 eV

  energy without entropy =     -918.09585961  energy(sigma->0) =     -918.09585961


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  4792
 total energy-change (2. order) : 0.1491766E-04  (-0.3657497E-05)
 number of electron     856.0000023 magnetization 
 augmentation part      122.1208383 magnetization 

 Broyden mixing:
  rms(total) = 0.11656E-02    rms(broyden)= 0.11645E-02
  rms(prec ) = 0.12226E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6347
  1.0092  2.2601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.50040399
  -Hartree energ DENC   =    -17844.98983107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31396817
  PAW double counting   =    101295.12523891  -101288.42530534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.15177066
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09584470 eV

  energy without entropy =     -918.09584470  energy(sigma->0) =     -918.09584470


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




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.27

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.2210669E-05  (-0.2502106E-05)
 number of electron     856.0000023 magnetization 
 augmentation part      122.1200852 magnetization 

 Broyden mixing:
  rms(total) = 0.39949E-03    rms(broyden)= 0.39887E-03
  rms(prec ) = 0.42288E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4359
  2.2255  1.0411  1.0411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.50040399
  -Hartree energ DENC   =    -17844.99055853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31458024
  PAW double counting   =    101288.73730904  -101282.02917044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.15985809
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09584249 eV

  energy without entropy =     -918.09584249  energy(sigma->0) =     -918.09584249


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




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.51: real time    0.51
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    1.02

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) : 0.9642099E-07  (-0.1494694E-06)
 number of electron     856.0000023 magnetization 
 augmentation part      122.1200852 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.50040399
  -Hartree energ DENC   =    -17844.97695959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31314823
  PAW double counting   =    101287.68191325  -101280.97236409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17343549
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09584239 eV

  energy without entropy =     -918.09584239  energy(sigma->0) =     -918.09584239


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4705       2 -71.2885       3 -71.8345       4 -71.2099       5 -71.9503
       6 -71.5606       7 -71.4705       8 -71.2885       9 -71.8345      10 -71.2099
      11 -71.9503      12 -71.5606      13 -71.4705      14 -71.2885      15 -71.8345
      16 -71.2099      17 -71.9503      18 -71.5606      19 -71.2943      20 -71.8529
      21 -71.6502      22 -71.3626      23 -71.4557      24 -71.7484      25 -71.2943
      26 -71.8529      27 -71.6502      28 -71.3626      29 -71.4557      30 -71.7484
      31 -71.2943      32 -71.8529      33 -71.6502      34 -71.3626      35 -71.4557
      36 -71.7484      37 -71.6596      38 -71.5610      39 -72.0242      40 -71.4939
      41 -72.1958      42 -71.8465      43 -71.6596      44 -71.5610      45 -72.0242
      46 -71.4940      47 -72.1958      48 -71.8465      49 -71.6596      50 -71.5610
      51 -72.0242      52 -71.4940      53 -72.1958      54 -71.8465      55 -71.6430
      56 -71.4507      57 -71.9935      58 -71.4550      59 -72.2907      60 -71.8253
      61 -71.6430      62 -71.4507      63 -71.9934      64 -71.4550      65 -72.2907
      66 -71.8253      67 -71.6430      68 -71.4507      69 -71.9935      70 -71.4550
      71 -72.2907      72 -71.8253      73 -71.0986      74 -68.7483      75 -71.4062
      76 -70.4268      77 -71.3043      78 -44.5272      79 -43.9139      80 -44.8433
      81 -44.3380      82 -45.3400      83 -44.7245      84 -44.5272      85 -43.9139
      86 -44.8433      87 -44.3380      88 -45.3400      89 -44.7245      90 -44.5272
      91 -43.9139      92 -44.8433      93 -44.3381      94 -45.3400      95 -44.7245
      96 -44.6640      97 -45.3512      98 -44.9286      99 -44.5827     100 -45.2814
     101 -44.8863     102 -44.7659     103 -44.9630     104 -45.0986     105 -44.6543
     106 -44.9979     107 -45.0449     108 -86.4807     109 -86.3773     110 -86.8398
     111 -86.3107     112 -87.0138     113 -86.6669     114 -86.4806     115 -86.3773
     116 -86.8398     117 -86.3107     118 -87.0138     119 -86.6669     120 -86.4806
     121 -86.3773     122 -86.8398     123 -86.3107     124 -87.0138     125 -86.6669
     126 -34.2628     127 -36.0057     128 -35.7911     129 -36.0624
 
 
 
 E-fermi :   3.3390     XC(G=0):  -9.9341     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4732      2.00000
      2     -36.4706      2.00000
      3     -36.4706      2.00000
      4     -36.4673      2.00000
      5     -36.3977      2.00000
      6     -36.2133      2.00000
      7     -36.1635      2.00000
      8     -36.1273      2.00000
      9     -36.0803      2.00000
     10     -36.0425      2.00000
     11     -36.0044      2.00000
     12     -35.9736      2.00000
     13     -35.9702      2.00000
     14     -35.9702      2.00000
     15     -35.8792      2.00000
     16     -35.8517      2.00000
     17     -35.8491      2.00000
     18     -35.8490      2.00000
     19     -35.7828      2.00000
     20     -35.7688      2.00000
     21     -35.7017      2.00000
     22     -35.6550      2.00000
     23     -35.6523      2.00000
     24     -35.6523      2.00000
     25     -35.4639      2.00000
     26     -35.4607      2.00000
     27     -35.4607      2.00000
     28     -35.0622      2.00000
     29     -35.0538      2.00000
     30     -35.0538      2.00000
     31     -18.6822      2.00000
     32     -18.6822      2.00000
     33     -18.6696      2.00000
     34     -18.5690      2.00000
     35     -18.5087      2.00000
     36     -18.5087      2.00000
     37     -18.3758      2.00000
     38     -18.3136      2.00000
     39     -18.3136      2.00000
     40     -18.1919      2.00000
     41     -18.1786      2.00000
     42     -18.1289      2.00000
     43     -18.1289      2.00000
     44     -18.1034      2.00000
     45     -18.1034      2.00000
     46     -18.0150      2.00000
     47     -17.9345      2.00000
     48     -17.9345      2.00000
     49     -17.8535      2.00000
     50     -17.7709      2.00000
     51     -17.7600      2.00000
     52     -17.7600      2.00000
     53     -17.6722      2.00000
     54     -17.6114      2.00000
     55     -17.6058      2.00000
     56     -17.6058      2.00000
     57     -17.5340      2.00000
     58     -17.5340      2.00000
     59     -17.5164      2.00000
     60     -17.4913      2.00000
     61     -17.4913      2.00000
     62     -17.4473      2.00000
     63     -17.4297      2.00000
     64     -17.3883      2.00000
     65     -17.3883      2.00000
     66     -17.3560      2.00000
     67     -17.3339      2.00000
     68     -17.3269      2.00000
     69     -17.3269      2.00000
     70     -17.2738      2.00000
     71     -17.2738      2.00000
     72     -17.2690      2.00000
     73     -17.2587      2.00000
     74     -17.2587      2.00000
     75     -17.2049      2.00000
     76     -17.2049      2.00000
     77     -17.2002      2.00000
     78     -17.1833      2.00000
     79     -17.1487      2.00000
     80     -17.1486      2.00000
     81     -17.1179      2.00000
     82     -17.1158      2.00000
     83     -17.1158      2.00000
     84     -17.0973      2.00000
     85     -17.0840      2.00000
     86     -17.0840      2.00000
     87     -17.0678      2.00000
     88     -17.0667      2.00000
     89     -17.0667      2.00000
     90     -17.0385      2.00000
     91     -17.0385      2.00000
     92     -17.0217      2.00000
     93     -17.0088      2.00000
     94     -16.9970      2.00000
     95     -16.9970      2.00000
     96     -16.9712      2.00000
     97     -16.9515      2.00000
     98     -16.9515      2.00000
     99     -16.9267      2.00000
    100     -16.9212      2.00000
    101     -16.9212      2.00000
    102     -16.8947      2.00000
    103     -16.8947      2.00000
    104     -16.8687      2.00000
    105     -16.8687      2.00000
    106     -16.8606      2.00000
    107     -16.8156      2.00000
    108     -16.8156      2.00000
    109     -16.8119      2.00000
    110     -16.7848      2.00000
    111     -16.7848      2.00000
    112     -16.7778      2.00000
    113     -16.7644      2.00000
    114     -16.7644      2.00000
    115     -16.7634      2.00000
    116     -16.7305      2.00000
    117     -16.7039      2.00000
    118     -16.7039      2.00000
    119     -16.6602      2.00000
    120     -16.6236      2.00000
    121     -16.6236      2.00000
    122     -16.5876      2.00000
    123     -16.5876      2.00000
    124     -16.5541      2.00000
    125     -16.5512      2.00000
    126     -16.5512      2.00000
    127     -16.4913      2.00000
    128     -16.4054      2.00000
    129     -16.4054      2.00000
    130     -16.3842      2.00000
    131     -16.2852      2.00000
    132     -16.2852      2.00000
    133     -16.2611      2.00000
    134     -16.2495      2.00000
    135     -16.2495      2.00000
    136     -16.2015      2.00000
    137     -16.0673      2.00000
    138     -16.0673      2.00000
    139     -15.8413      2.00000
    140     -15.8270      2.00000
    141     -15.8270      2.00000
    142     -15.7216      2.00000
    143     -15.7216      2.00000
    144     -15.6858      2.00000
    145     -15.6154      2.00000
    146     -15.6113      2.00000
    147     -15.6113      2.00000
    148     -15.5250      2.00000
    149     -15.5250      2.00000
    150     -15.4975      2.00000
    151     -15.4576      2.00000
    152     -15.4511      2.00000
    153     -15.4511      2.00000
    154     -15.4426      2.00000
    155     -15.4347      2.00000
    156     -15.4347      2.00000
    157     -15.4307      2.00000
    158     -15.4019      2.00000
    159     -15.4019      2.00000
    160     -15.3033      2.00000
    161     -15.3033      2.00000
    162     -15.2807      2.00000
    163     -15.2703      2.00000
    164     -15.2454      2.00000
    165     -15.2454      2.00000
    166     -15.2271      2.00000
    167     -15.2152      2.00000
    168     -15.2152      2.00000
    169     -15.1619      2.00000
    170     -15.1619      2.00000
    171     -15.1476      2.00000
    172     -15.1162      2.00000
    173     -15.1162      2.00000
    174     -15.0965      2.00000
    175     -15.0629      2.00000
    176     -15.0629      2.00000
    177     -15.0512      2.00000
    178     -15.0310      2.00000
    179     -15.0310      2.00000
    180     -15.0158      2.00000
    181     -14.9754      2.00000
    182     -14.9753      2.00000
    183     -14.9682      2.00000
    184     -14.9586      2.00000
    185     -14.9274      2.00000
    186     -14.9273      2.00000
    187     -14.9209      2.00000
    188     -14.8754      2.00000
    189     -14.8754      2.00000
    190     -14.8615      2.00000
    191     -14.8235      2.00000
    192     -14.7969      2.00000
    193     -14.7969      2.00000
    194     -14.7945      2.00000
    195     -14.6627      2.00000
    196     -13.9007      2.00000
    197     -10.8674      2.00000
    198      -5.6188      2.00000
    199      -5.3634      2.00000
    200      -5.3397      2.00000
    201      -5.3397      2.00000
    202      -5.1858      2.00000
    203      -5.1733      2.00000
    204      -5.1733      2.00000
    205      -5.0151      2.00000
    206      -5.0010      2.00000
    207      -5.0010      2.00000
    208      -4.9044      2.00000
    209      -4.8197      2.00000
    210      -4.8197      2.00000
    211      -4.7262      2.00000
    212      -4.7262      2.00000
    213      -4.7001      2.00000
    214      -4.6264      2.00000
    215      -4.6264      2.00000
    216      -3.4155      2.00000
    217      -3.4155      2.00000
    218      -3.4050      2.00000
    219      -3.3027      2.00000
    220      -3.3027      2.00000
    221      -3.2900      2.00000
    222      -3.2356      2.00000
    223      -3.1439      2.00000
    224      -3.1371      2.00000
    225      -3.1371      2.00000
    226      -3.0947      2.00000
    227      -3.0301      2.00000
    228      -3.0301      2.00000
    229      -3.0113      2.00000
    230      -2.9844      2.00000
    231      -2.9844      2.00000
    232      -2.9366      2.00000
    233      -2.9366      2.00000
    234      -2.9255      2.00000
    235      -2.8885      2.00000
    236      -2.8768      2.00000
    237      -2.8549      2.00000
    238      -2.8549      2.00000
    239      -2.8421      2.00000
    240      -2.8421      2.00000
    241      -2.7932      2.00000
    242      -2.7856      2.00000
    243      -2.7856      2.00000
    244      -2.7542      2.00000
    245      -2.7302      2.00000
    246      -2.7302      2.00000
    247      -2.6720      2.00000
    248      -2.6720      2.00000
    249      -2.6718      2.00000
    250      -2.6413      2.00000
    251      -2.6070      2.00000
    252      -2.6070      2.00000
    253      -2.6001      2.00000
    254      -2.5176      2.00000
    255      -2.5176      2.00000
    256      -2.5165      2.00000
    257      -2.4830      2.00000
    258      -2.4558      2.00000
    259      -2.4558      2.00000
    260      -2.4335      2.00000
    261      -2.4248      2.00000
    262      -2.4248      2.00000
    263      -2.3623      2.00000
    264      -2.3297      2.00000
    265      -2.3297      2.00000
    266      -2.3032      2.00000
    267      -2.2493      2.00000
    268      -2.2493      2.00000
    269      -2.2160      2.00000
    270      -2.1968      2.00000
    271      -2.1968      2.00000
    272      -1.9874      2.00000
    273      -1.5138      2.00000
    274      -1.4796      2.00000
    275      -1.3245      2.00000
    276      -1.2740      2.00000
    277      -1.2398      2.00000
    278      -1.2398      2.00000
    279      -1.1238      2.00000
    280      -1.0413      2.00000
    281      -1.0413      2.00000
    282      -1.0289      2.00000
    283      -0.9587      2.00000
    284      -0.9274      2.00000
    285      -0.8883      2.00000
    286      -0.8766      2.00000
    287      -0.8766      2.00000
    288      -0.8438      2.00000
    289      -0.8188      2.00000
    290      -0.8188      2.00000
    291      -0.7585      2.00000
    292      -0.7585      2.00000
    293      -0.7470      2.00000
    294      -0.7337      2.00000
    295      -0.7337      2.00000
    296      -0.7023      2.00000
    297      -0.7023      2.00000
    298      -0.6449      2.00000
    299      -0.6185      2.00000
    300      -0.6185      2.00000
    301      -0.6085      2.00000
    302      -0.5861      2.00000
    303      -0.5861      2.00000
    304      -0.5306      2.00000
    305      -0.5216      2.00000
    306      -0.5216      2.00000
    307      -0.5020      2.00000
    308      -0.5020      2.00000
    309      -0.4871      2.00000
    310      -0.4559      2.00000
    311      -0.4086      2.00000
    312      -0.4086      2.00000
    313      -0.3985      2.00000
    314      -0.3621      2.00000
    315      -0.3621      2.00000
    316      -0.3398      2.00000
    317      -0.3398      2.00000
    318      -0.3043      2.00000
    319      -0.3043      2.00000
    320      -0.2700      2.00000
    321      -0.2700      2.00000
    322      -0.2674      2.00000
    323      -0.2388      2.00000
    324      -0.1962      2.00000
    325      -0.1962      2.00000
    326      -0.1738      2.00000
    327      -0.1738      2.00000
    328      -0.1285      2.00000
    329      -0.1285      2.00000
    330      -0.1139      2.00000
    331      -0.0853      2.00000
    332      -0.0853      2.00000
    333      -0.0548      2.00000
    334      -0.0378      2.00000
    335      -0.0378      2.00000
    336      -0.0141      2.00000
    337       0.0245      2.00000
    338       0.0245      2.00000
    339       0.0519      2.00000
    340       0.0662      2.00000
    341       0.0662      2.00000
    342       0.0958      2.00000
    343       0.1665      2.00000
    344       0.1665      2.00000
    345       0.1771      2.00000
    346       0.1955      2.00000
    347       0.1961      2.00000
    348       0.1961      2.00000
    349       0.2072      2.00000
    350       0.2925      2.00000
    351       0.2925      2.00000
    352       0.3332      2.00000
    353       0.3332      2.00000
    354       0.3471      2.00000
    355       0.3601      2.00000
    356       0.4109      2.00000
    357       0.4109      2.00000
    358       0.4930      2.00000
    359       0.4930      2.00000
    360       0.5502      2.00000
    361       0.6352      2.00000
    362       0.6537      2.00000
    363       0.6537      2.00000
    364       0.6819      2.00000
    365       0.6819      2.00000
    366       0.7092      2.00000
    367       0.8081      2.00000
    368       0.8081      2.00000
    369       0.8524      2.00000
    370       0.8524      2.00000
    371       0.9072      2.00000
    372       0.9339      2.00000
    373       0.9339      2.00000
    374       0.9685      2.00000
    375       0.9846      2.00000
    376       0.9846      2.00000
    377       1.0212      2.00000
    378       1.0212      2.00000
    379       1.0216      2.00000
    380       1.0418      2.00000
    381       1.0418      2.00000
    382       1.1107      2.00000
    383       1.1793      2.00000
    384       1.1793      2.00000
    385       1.1816      2.00000
    386       1.2235      2.00000
    387       1.2306      2.00000
    388       1.2306      2.00000
    389       1.2794      2.00000
    390       1.2794      2.00000
    391       1.2872      2.00000
    392       1.3184      2.00000
    393       1.3184      2.00000
    394       1.3667      2.00000
    395       1.3667      2.00000
    396       1.3841      2.00000
    397       1.4012      2.00000
    398       1.4012      2.00000
    399       1.4058      2.00000
    400       1.4322      2.00000
    401       1.4322      2.00000
    402       1.4353      2.00000
    403       1.4781      2.00000
    404       1.4781      2.00000
    405       1.4801      2.00000
    406       1.5144      2.00000
    407       1.5144      2.00000
    408       1.5394      2.00000
    409       1.5834      2.00000
    410       1.5834      2.00000
    411       1.6077      2.00000
    412       1.6077      2.00000
    413       1.6112      2.00000
    414       1.6556      2.00000
    415       1.6817      2.00000
    416       1.6817      2.00000
    417       1.7461      2.00000
    418       1.7461      2.00000
    419       1.7923      2.00000
    420       1.8590      2.00000
    421       1.9176      2.00000
    422       1.9176      2.00000
    423       1.9734      2.00000
    424       2.0078      2.00000
    425       2.0078      2.00000
    426       2.9693      2.00000
    427       2.9693      2.00000
    428       3.0585      2.00000
    429       6.2461      0.00000
    430       7.3105      0.00000
    431       7.8313      0.00000
    432       7.9548      0.00000
    433       7.9780      0.00000
    434       7.9780      0.00000
    435       8.0098      0.00000
    436       8.2502      0.00000
    437       8.3110      0.00000
    438       8.3110      0.00000
    439       8.3546      0.00000
    440       8.4393      0.00000
    441       8.4889      0.00000
    442       8.4923      0.00000
    443       8.4923      0.00000
    444       8.5227      0.00000
    445       8.5604      0.00000
    446       8.5604      0.00000
    447       8.6365      0.00000
    448       8.6365      0.00000
    449       8.6492      0.00000
    450       8.6864      0.00000
    451       8.6864      0.00000
    452       8.7060      0.00000
    453       8.7459      0.00000
    454       8.7459      0.00000
    455       8.7512      0.00000
    456       8.8076      0.00000
    457       8.8076      0.00000
    458       8.8133      0.00000
    459       8.8928      0.00000
    460       8.8928      0.00000
    461       8.9074      0.00000
    462       8.9436      0.00000
    463       8.9436      0.00000
    464       8.9448      0.00000
    465       9.0022      0.00000
    466       9.0022      0.00000
    467       9.0293      0.00000
    468       9.0772      0.00000
    469       9.0772      0.00000
    470       9.1060      0.00000
    471       9.1061      0.00000
    472       9.1726      0.00000
    473       9.1854      0.00000
    474       9.1854      0.00000
    475       9.1995      0.00000
    476       9.2189      0.00000
    477       9.2189      0.00000
    478       9.2402      0.00000
    479       9.2403      0.00000
    480       9.2937      0.00000
    481       9.3013      0.00000
    482       9.3017      0.00000
    483       9.3178      0.00000
    484       9.3271      0.00000
    485       9.3272      0.00000
    486       9.3645      0.00000
    487       9.3649      0.00000
    488       9.3909      0.00000
    489       9.3912      0.00000
    490       9.4275      0.00000
    491       9.4383      0.00000
    492       9.4387      0.00000
    493       9.4615      0.00000
    494       9.4619      0.00000
    495       9.4624      0.00000
    496       9.4957      0.00000
    497       9.4962      0.00000
    498       9.5241      0.00000
    499       9.5566      0.00000
    500       9.5584      0.00000
    501       9.5937      0.00000
    502       9.6185      0.00000
    503       9.6241      0.00000
    504       9.6574      0.00000
    505       9.6598      0.00000
    506       9.6733      0.00000
    507       9.6758      0.00000
    508       9.6815      0.00000
    509       9.7248      0.00000
    510       9.7291      0.00000
    511       9.7652      0.00000
    512       9.7724      0.00000
    513       9.7892      0.00000
    514       9.8029      0.00000
    515       9.8237      0.00000
    516       9.8388      0.00000
    517       9.8617      0.00000
    518       9.8750      0.00000
    519       9.8943      0.00000
    520       9.9340      0.00000
    521       9.9398      0.00000
    522       9.9636      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4728      2.00000
      2     -36.4710      2.00000
      3     -36.4707      2.00000
      4     -36.4671      2.00000
      5     -36.3977      2.00000
      6     -36.2133      2.00000
      7     -36.1635      2.00000
      8     -36.1273      2.00000
      9     -36.0802      2.00000
     10     -36.0425      2.00000
     11     -36.0043      2.00000
     12     -35.9736      2.00000
     13     -35.9702      2.00000
     14     -35.9702      2.00000
     15     -35.8792      2.00000
     16     -35.8517      2.00000
     17     -35.8490      2.00000
     18     -35.8490      2.00000
     19     -35.7828      2.00000
     20     -35.7688      2.00000
     21     -35.7017      2.00000
     22     -35.6550      2.00000
     23     -35.6523      2.00000
     24     -35.6523      2.00000
     25     -35.4639      2.00000
     26     -35.4607      2.00000
     27     -35.4607      2.00000
     28     -35.0622      2.00000
     29     -35.0539      2.00000
     30     -35.0538      2.00000
     31     -18.7376      2.00000
     32     -18.6681      2.00000
     33     -18.6152      2.00000
     34     -18.5880      2.00000
     35     -18.5128      2.00000
     36     -18.4817      2.00000
     37     -18.4050      2.00000
     38     -18.3230      2.00000
     39     -18.2806      2.00000
     40     -18.2186      2.00000
     41     -18.1798      2.00000
     42     -18.1367      2.00000
     43     -18.1203      2.00000
     44     -18.1019      2.00000
     45     -18.0879      2.00000
     46     -18.0504      2.00000
     47     -17.9619      2.00000
     48     -17.9012      2.00000
     49     -17.8301      2.00000
     50     -17.8134      2.00000
     51     -17.7539      2.00000
     52     -17.6852      2.00000
     53     -17.6640      2.00000
     54     -17.6023      2.00000
     55     -17.5910      2.00000
     56     -17.5787      2.00000
     57     -17.5675      2.00000
     58     -17.5532      2.00000
     59     -17.5194      2.00000
     60     -17.5038      2.00000
     61     -17.4597      2.00000
     62     -17.4532      2.00000
     63     -17.4282      2.00000
     64     -17.4075      2.00000
     65     -17.3759      2.00000
     66     -17.3488      2.00000
     67     -17.3332      2.00000
     68     -17.3183      2.00000
     69     -17.3089      2.00000
     70     -17.2872      2.00000
     71     -17.2741      2.00000
     72     -17.2687      2.00000
     73     -17.2597      2.00000
     74     -17.2432      2.00000
     75     -17.2326      2.00000
     76     -17.2257      2.00000
     77     -17.1878      2.00000
     78     -17.1744      2.00000
     79     -17.1541      2.00000
     80     -17.1466      2.00000
     81     -17.1392      2.00000
     82     -17.1232      2.00000
     83     -17.1151      2.00000
     84     -17.0984      2.00000
     85     -17.0890      2.00000
     86     -17.0800      2.00000
     87     -17.0726      2.00000
     88     -17.0651      2.00000
     89     -17.0589      2.00000
     90     -17.0514      2.00000
     91     -17.0395      2.00000
     92     -17.0222      2.00000
     93     -17.0128      2.00000
     94     -17.0023      2.00000
     95     -16.9865      2.00000
     96     -16.9781      2.00000
     97     -16.9585      2.00000
     98     -16.9497      2.00000
     99     -16.9300      2.00000
    100     -16.9255      2.00000
    101     -16.9078      2.00000
    102     -16.8957      2.00000
    103     -16.8827      2.00000
    104     -16.8785      2.00000
    105     -16.8721      2.00000
    106     -16.8551      2.00000
    107     -16.8449      2.00000
    108     -16.8280      2.00000
    109     -16.8213      2.00000
    110     -16.8019      2.00000
    111     -16.7804      2.00000
    112     -16.7727      2.00000
    113     -16.7619      2.00000
    114     -16.7541      2.00000
    115     -16.7371      2.00000
    116     -16.7183      2.00000
    117     -16.7118      2.00000
    118     -16.7029      2.00000
    119     -16.6793      2.00000
    120     -16.6390      2.00000
    121     -16.6225      2.00000
    122     -16.5973      2.00000
    123     -16.5735      2.00000
    124     -16.5700      2.00000
    125     -16.5495      2.00000
    126     -16.5199      2.00000
    127     -16.4762      2.00000
    128     -16.4253      2.00000
    129     -16.4151      2.00000
    130     -16.3846      2.00000
    131     -16.2917      2.00000
    132     -16.2845      2.00000
    133     -16.2721      2.00000
    134     -16.2647      2.00000
    135     -16.2387      2.00000
    136     -16.1813      2.00000
    137     -16.0709      2.00000
    138     -16.0321      2.00000
    139     -15.8504      2.00000
    140     -15.8304      2.00000
    141     -15.7827      2.00000
    142     -15.7292      2.00000
    143     -15.6913      2.00000
    144     -15.6735      2.00000
    145     -15.6516      2.00000
    146     -15.6293      2.00000
    147     -15.5987      2.00000
    148     -15.5479      2.00000
    149     -15.5253      2.00000
    150     -15.5060      2.00000
    151     -15.4929      2.00000
    152     -15.4615      2.00000
    153     -15.4497      2.00000
    154     -15.4448      2.00000
    155     -15.4237      2.00000
    156     -15.4218      2.00000
    157     -15.4164      2.00000
    158     -15.4008      2.00000
    159     -15.3832      2.00000
    160     -15.3148      2.00000
    161     -15.3007      2.00000
    162     -15.2968      2.00000
    163     -15.2748      2.00000
    164     -15.2552      2.00000
    165     -15.2383      2.00000
    166     -15.2332      2.00000
    167     -15.2082      2.00000
    168     -15.1937      2.00000
    169     -15.1765      2.00000
    170     -15.1645      2.00000
    171     -15.1366      2.00000
    172     -15.1300      2.00000
    173     -15.1141      2.00000
    174     -15.1052      2.00000
    175     -15.0819      2.00000
    176     -15.0613      2.00000
    177     -15.0483      2.00000
    178     -15.0273      2.00000
    179     -15.0177      2.00000
    180     -15.0162      2.00000
    181     -14.9964      2.00000
    182     -14.9732      2.00000
    183     -14.9561      2.00000
    184     -14.9525      2.00000
    185     -14.9446      2.00000
    186     -14.9226      2.00000
    187     -14.9117      2.00000
    188     -14.8785      2.00000
    189     -14.8580      2.00000
    190     -14.8569      2.00000
    191     -14.8324      2.00000
    192     -14.8021      2.00000
    193     -14.7925      2.00000
    194     -14.7762      2.00000
    195     -14.6561      2.00000
    196     -13.8948      2.00000
    197     -10.8655      2.00000
    198      -5.5061      2.00000
    199      -5.4256      2.00000
    200      -5.3550      2.00000
    201      -5.3055      2.00000
    202      -5.2081      2.00000
    203      -5.1838      2.00000
    204      -5.1279      2.00000
    205      -5.0316      2.00000
    206      -5.0122      2.00000
    207      -4.9554      2.00000
    208      -4.8826      2.00000
    209      -4.8559      2.00000
    210      -4.8340      2.00000
    211      -4.7583      2.00000
    212      -4.7351      2.00000
    213      -4.7132      2.00000
    214      -4.6409      2.00000
    215      -4.5795      2.00000
    216      -3.6540      2.00000
    217      -3.5560      2.00000
    218      -3.3895      2.00000
    219      -3.3582      2.00000
    220      -3.3099      2.00000
    221      -3.2583      2.00000
    222      -3.2062      2.00000
    223      -3.1746      2.00000
    224      -3.1696      2.00000
    225      -3.1166      2.00000
    226      -3.1084      2.00000
    227      -3.0818      2.00000
    228      -3.0664      2.00000
    229      -3.0473      2.00000
    230      -3.0089      2.00000
    231      -3.0067      2.00000
    232      -2.9801      2.00000
    233      -2.9708      2.00000
    234      -2.9331      2.00000
    235      -2.9264      2.00000
    236      -2.8978      2.00000
    237      -2.8842      2.00000
    238      -2.8504      2.00000
    239      -2.8150      2.00000
    240      -2.8100      2.00000
    241      -2.7870      2.00000
    242      -2.7843      2.00000
    243      -2.7650      2.00000
    244      -2.7399      2.00000
    245      -2.7361      2.00000
    246      -2.7082      2.00000
    247      -2.6886      2.00000
    248      -2.6490      2.00000
    249      -2.6368      2.00000
    250      -2.6216      2.00000
    251      -2.6133      2.00000
    252      -2.5772      2.00000
    253      -2.5661      2.00000
    254      -2.5611      2.00000
    255      -2.5169      2.00000
    256      -2.4973      2.00000
    257      -2.4795      2.00000
    258      -2.4599      2.00000
    259      -2.4387      2.00000
    260      -2.4240      2.00000
    261      -2.4048      2.00000
    262      -2.3922      2.00000
    263      -2.3508      2.00000
    264      -2.3011      2.00000
    265      -2.2686      2.00000
    266      -2.2588      2.00000
    267      -2.2092      2.00000
    268      -2.2045      2.00000
    269      -2.1400      2.00000
    270      -2.1308      2.00000
    271      -2.1151      2.00000
    272      -1.9764      2.00000
    273      -1.5083      2.00000
    274      -1.3693      2.00000
    275      -1.2802      2.00000
    276      -1.2129      2.00000
    277      -1.1850      2.00000
    278      -1.1669      2.00000
    279      -1.1527      2.00000
    280      -1.0475      2.00000
    281      -1.0046      2.00000
    282      -0.9880      2.00000
    283      -0.9583      2.00000
    284      -0.9369      2.00000
    285      -0.9044      2.00000
    286      -0.8742      2.00000
    287      -0.8519      2.00000
    288      -0.8345      2.00000
    289      -0.8177      2.00000
    290      -0.8055      2.00000
    291      -0.7871      2.00000
    292      -0.7730      2.00000
    293      -0.7606      2.00000
    294      -0.7513      2.00000
    295      -0.7154      2.00000
    296      -0.7007      2.00000
    297      -0.6883      2.00000
    298      -0.6502      2.00000
    299      -0.6392      2.00000
    300      -0.6121      2.00000
    301      -0.5972      2.00000
    302      -0.5746      2.00000
    303      -0.5614      2.00000
    304      -0.5376      2.00000
    305      -0.5251      2.00000
    306      -0.5165      2.00000
    307      -0.4917      2.00000
    308      -0.4771      2.00000
    309      -0.4518      2.00000
    310      -0.4450      2.00000
    311      -0.4305      2.00000
    312      -0.4143      2.00000
    313      -0.4133      2.00000
    314      -0.3801      2.00000
    315      -0.3638      2.00000
    316      -0.3577      2.00000
    317      -0.3402      2.00000
    318      -0.3324      2.00000
    319      -0.3114      2.00000
    320      -0.3083      2.00000
    321      -0.2872      2.00000
    322      -0.2481      2.00000
    323      -0.2402      2.00000
    324      -0.2197      2.00000
    325      -0.2136      2.00000
    326      -0.1961      2.00000
    327      -0.1865      2.00000
    328      -0.1804      2.00000
    329      -0.1519      2.00000
    330      -0.1344      2.00000
    331      -0.1161      2.00000
    332      -0.0935      2.00000
    333      -0.0830      2.00000
    334      -0.0672      2.00000
    335      -0.0519      2.00000
    336      -0.0450      2.00000
    337      -0.0111      2.00000
    338      -0.0005      2.00000
    339       0.0338      2.00000
    340       0.0498      2.00000
    341       0.0608      2.00000
    342       0.0920      2.00000
    343       0.1107      2.00000
    344       0.1383      2.00000
    345       0.1766      2.00000
    346       0.1825      2.00000
    347       0.2026      2.00000
    348       0.2216      2.00000
    349       0.2502      2.00000
    350       0.2855      2.00000
    351       0.3170      2.00000
    352       0.3299      2.00000
    353       0.3585      2.00000
    354       0.3862      2.00000
    355       0.4319      2.00000
    356       0.4480      2.00000
    357       0.4634      2.00000
    358       0.4980      2.00000
    359       0.5367      2.00000
    360       0.5966      2.00000
    361       0.6079      2.00000
    362       0.6264      2.00000
    363       0.6353      2.00000
    364       0.6808      2.00000
    365       0.6869      2.00000
    366       0.7272      2.00000
    367       0.7870      2.00000
    368       0.7975      2.00000
    369       0.8296      2.00000
    370       0.8768      2.00000
    371       0.9018      2.00000
    372       0.9461      2.00000
    373       0.9554      2.00000
    374       0.9612      2.00000
    375       0.9819      2.00000
    376       0.9914      2.00000
    377       1.0234      2.00000
    378       1.0332      2.00000
    379       1.0464      2.00000
    380       1.0734      2.00000
    381       1.1262      2.00000
    382       1.1360      2.00000
    383       1.1450      2.00000
    384       1.1563      2.00000
    385       1.1614      2.00000
    386       1.1861      2.00000
    387       1.1943      2.00000
    388       1.2022      2.00000
    389       1.2363      2.00000
    390       1.2600      2.00000
    391       1.2854      2.00000
    392       1.2994      2.00000
    393       1.3164      2.00000
    394       1.3383      2.00000
    395       1.3510      2.00000
    396       1.3679      2.00000
    397       1.3722      2.00000
    398       1.3958      2.00000
    399       1.4116      2.00000
    400       1.4178      2.00000
    401       1.4318      2.00000
    402       1.4489      2.00000
    403       1.4645      2.00000
    404       1.4766      2.00000
    405       1.4819      2.00000
    406       1.5141      2.00000
    407       1.5448      2.00000
    408       1.5598      2.00000
    409       1.5800      2.00000
    410       1.5892      2.00000
    411       1.6083      2.00000
    412       1.6284      2.00000
    413       1.6380      2.00000
    414       1.6598      2.00000
    415       1.7007      2.00000
    416       1.7146      2.00000
    417       1.7255      2.00000
    418       1.7522      2.00000
    419       1.7759      2.00000
    420       1.7790      2.00000
    421       1.8383      2.00000
    422       1.8934      2.00000
    423       1.9490      2.00000
    424       1.9694      2.00000
    425       2.0107      2.00000
    426       2.8836      2.00000
    427       2.9390      2.00000
    428       3.0662      2.00000
    429       6.5154      0.00000
    430       7.7054      0.00000
    431       7.7815      0.00000
    432       7.8787      0.00000
    433       7.9804      0.00000
    434       8.1068      0.00000
    435       8.1256      0.00000
    436       8.1854      0.00000
    437       8.2947      0.00000
    438       8.3292      0.00000
    439       8.3676      0.00000
    440       8.3807      0.00000
    441       8.4137      0.00000
    442       8.4534      0.00000
    443       8.4888      0.00000
    444       8.5272      0.00000
    445       8.5425      0.00000
    446       8.5871      0.00000
    447       8.5951      0.00000
    448       8.6468      0.00000
    449       8.6551      0.00000
    450       8.6651      0.00000
    451       8.7186      0.00000
    452       8.7417      0.00000
    453       8.7684      0.00000
    454       8.7870      0.00000
    455       8.8066      0.00000
    456       8.8119      0.00000
    457       8.8609      0.00000
    458       8.8694      0.00000
    459       8.8724      0.00000
    460       8.9023      0.00000
    461       8.9231      0.00000
    462       8.9355      0.00000
    463       8.9469      0.00000
    464       8.9810      0.00000
    465       9.0038      0.00000
    466       9.0096      0.00000
    467       9.0240      0.00000
    468       9.0510      0.00000
    469       9.0714      0.00000
    470       9.0944      0.00000
    471       9.1272      0.00000
    472       9.1416      0.00000
    473       9.1462      0.00000
    474       9.1623      0.00000
    475       9.1787      0.00000
    476       9.1939      0.00000
    477       9.2042      0.00000
    478       9.2145      0.00000
    479       9.2267      0.00000
    480       9.2417      0.00000
    481       9.2648      0.00000
    482       9.2794      0.00000
    483       9.2857      0.00000
    484       9.3014      0.00000
    485       9.3127      0.00000
    486       9.3244      0.00000
    487       9.3298      0.00000
    488       9.3570      0.00000
    489       9.3749      0.00000
    490       9.4060      0.00000
    491       9.4153      0.00000
    492       9.4377      0.00000
    493       9.4441      0.00000
    494       9.4525      0.00000
    495       9.4811      0.00000
    496       9.4873      0.00000
    497       9.4998      0.00000
    498       9.5105      0.00000
    499       9.5316      0.00000
    500       9.5450      0.00000
    501       9.5596      0.00000
    502       9.5721      0.00000
    503       9.5953      0.00000
    504       9.6039      0.00000
    505       9.6062      0.00000
    506       9.6358      0.00000
    507       9.6641      0.00000
    508       9.6791      0.00000
    509       9.6900      0.00000
    510       9.7288      0.00000
    511       9.7349      0.00000
    512       9.7498      0.00000
    513       9.7652      0.00000
    514       9.7696      0.00000
    515       9.7838      0.00000
    516       9.8050      0.00000
    517       9.8281      0.00000
    518       9.8416      0.00000
    519       9.8584      0.00000
    520       9.9088      0.00000
    521       9.9273      0.00000
    522       9.9536      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4728      2.00000
      2     -36.4710      2.00000
      3     -36.4707      2.00000
      4     -36.4671      2.00000
      5     -36.3977      2.00000
      6     -36.2133      2.00000
      7     -36.1635      2.00000
      8     -36.1273      2.00000
      9     -36.0802      2.00000
     10     -36.0425      2.00000
     11     -36.0043      2.00000
     12     -35.9736      2.00000
     13     -35.9702      2.00000
     14     -35.9702      2.00000
     15     -35.8792      2.00000
     16     -35.8517      2.00000
     17     -35.8490      2.00000
     18     -35.8490      2.00000
     19     -35.7828      2.00000
     20     -35.7688      2.00000
     21     -35.7017      2.00000
     22     -35.6550      2.00000
     23     -35.6523      2.00000
     24     -35.6523      2.00000
     25     -35.4639      2.00000
     26     -35.4607      2.00000
     27     -35.4607      2.00000
     28     -35.0622      2.00000
     29     -35.0538      2.00000
     30     -35.0538      2.00000
     31     -18.7376      2.00000
     32     -18.6681      2.00000
     33     -18.6152      2.00000
     34     -18.5880      2.00000
     35     -18.5128      2.00000
     36     -18.4817      2.00000
     37     -18.4050      2.00000
     38     -18.3230      2.00000
     39     -18.2806      2.00000
     40     -18.2186      2.00000
     41     -18.1798      2.00000
     42     -18.1367      2.00000
     43     -18.1203      2.00000
     44     -18.1019      2.00000
     45     -18.0879      2.00000
     46     -18.0504      2.00000
     47     -17.9619      2.00000
     48     -17.9012      2.00000
     49     -17.8301      2.00000
     50     -17.8134      2.00000
     51     -17.7539      2.00000
     52     -17.6852      2.00000
     53     -17.6640      2.00000
     54     -17.6023      2.00000
     55     -17.5910      2.00000
     56     -17.5787      2.00000
     57     -17.5675      2.00000
     58     -17.5532      2.00000
     59     -17.5194      2.00000
     60     -17.5038      2.00000
     61     -17.4597      2.00000
     62     -17.4532      2.00000
     63     -17.4282      2.00000
     64     -17.4075      2.00000
     65     -17.3759      2.00000
     66     -17.3488      2.00000
     67     -17.3332      2.00000
     68     -17.3183      2.00000
     69     -17.3089      2.00000
     70     -17.2872      2.00000
     71     -17.2741      2.00000
     72     -17.2687      2.00000
     73     -17.2597      2.00000
     74     -17.2432      2.00000
     75     -17.2326      2.00000
     76     -17.2257      2.00000
     77     -17.1878      2.00000
     78     -17.1744      2.00000
     79     -17.1541      2.00000
     80     -17.1466      2.00000
     81     -17.1392      2.00000
     82     -17.1232      2.00000
     83     -17.1151      2.00000
     84     -17.0984      2.00000
     85     -17.0890      2.00000
     86     -17.0800      2.00000
     87     -17.0726      2.00000
     88     -17.0651      2.00000
     89     -17.0589      2.00000
     90     -17.0514      2.00000
     91     -17.0395      2.00000
     92     -17.0222      2.00000
     93     -17.0128      2.00000
     94     -17.0023      2.00000
     95     -16.9865      2.00000
     96     -16.9781      2.00000
     97     -16.9585      2.00000
     98     -16.9497      2.00000
     99     -16.9300      2.00000
    100     -16.9255      2.00000
    101     -16.9078      2.00000
    102     -16.8957      2.00000
    103     -16.8827      2.00000
    104     -16.8785      2.00000
    105     -16.8721      2.00000
    106     -16.8551      2.00000
    107     -16.8450      2.00000
    108     -16.8280      2.00000
    109     -16.8213      2.00000
    110     -16.8019      2.00000
    111     -16.7804      2.00000
    112     -16.7727      2.00000
    113     -16.7619      2.00000
    114     -16.7541      2.00000
    115     -16.7371      2.00000
    116     -16.7183      2.00000
    117     -16.7118      2.00000
    118     -16.7029      2.00000
    119     -16.6793      2.00000
    120     -16.6390      2.00000
    121     -16.6225      2.00000
    122     -16.5973      2.00000
    123     -16.5735      2.00000
    124     -16.5700      2.00000
    125     -16.5495      2.00000
    126     -16.5199      2.00000
    127     -16.4762      2.00000
    128     -16.4253      2.00000
    129     -16.4151      2.00000
    130     -16.3846      2.00000
    131     -16.2917      2.00000
    132     -16.2845      2.00000
    133     -16.2721      2.00000
    134     -16.2647      2.00000
    135     -16.2387      2.00000
    136     -16.1813      2.00000
    137     -16.0709      2.00000
    138     -16.0321      2.00000
    139     -15.8504      2.00000
    140     -15.8304      2.00000
    141     -15.7827      2.00000
    142     -15.7292      2.00000
    143     -15.6913      2.00000
    144     -15.6735      2.00000
    145     -15.6516      2.00000
    146     -15.6292      2.00000
    147     -15.5987      2.00000
    148     -15.5479      2.00000
    149     -15.5253      2.00000
    150     -15.5060      2.00000
    151     -15.4929      2.00000
    152     -15.4615      2.00000
    153     -15.4497      2.00000
    154     -15.4448      2.00000
    155     -15.4237      2.00000
    156     -15.4218      2.00000
    157     -15.4164      2.00000
    158     -15.4008      2.00000
    159     -15.3832      2.00000
    160     -15.3148      2.00000
    161     -15.3007      2.00000
    162     -15.2968      2.00000
    163     -15.2748      2.00000
    164     -15.2553      2.00000
    165     -15.2383      2.00000
    166     -15.2332      2.00000
    167     -15.2082      2.00000
    168     -15.1937      2.00000
    169     -15.1765      2.00000
    170     -15.1645      2.00000
    171     -15.1366      2.00000
    172     -15.1300      2.00000
    173     -15.1141      2.00000
    174     -15.1052      2.00000
    175     -15.0818      2.00000
    176     -15.0613      2.00000
    177     -15.0483      2.00000
    178     -15.0273      2.00000
    179     -15.0176      2.00000
    180     -15.0162      2.00000
    181     -14.9964      2.00000
    182     -14.9732      2.00000
    183     -14.9561      2.00000
    184     -14.9525      2.00000
    185     -14.9446      2.00000
    186     -14.9226      2.00000
    187     -14.9117      2.00000
    188     -14.8785      2.00000
    189     -14.8580      2.00000
    190     -14.8569      2.00000
    191     -14.8324      2.00000
    192     -14.8021      2.00000
    193     -14.7925      2.00000
    194     -14.7762      2.00000
    195     -14.6561      2.00000
    196     -13.8948      2.00000
    197     -10.8655      2.00000
    198      -5.5062      2.00000
    199      -5.4256      2.00000
    200      -5.3550      2.00000
    201      -5.3055      2.00000
    202      -5.2081      2.00000
    203      -5.1838      2.00000
    204      -5.1279      2.00000
    205      -5.0316      2.00000
    206      -5.0122      2.00000
    207      -4.9554      2.00000
    208      -4.8826      2.00000
    209      -4.8559      2.00000
    210      -4.8340      2.00000
    211      -4.7583      2.00000
    212      -4.7351      2.00000
    213      -4.7132      2.00000
    214      -4.6409      2.00000
    215      -4.5795      2.00000
    216      -3.6540      2.00000
    217      -3.5560      2.00000
    218      -3.3895      2.00000
    219      -3.3582      2.00000
    220      -3.3099      2.00000
    221      -3.2583      2.00000
    222      -3.2062      2.00000
    223      -3.1746      2.00000
    224      -3.1696      2.00000
    225      -3.1166      2.00000
    226      -3.1084      2.00000
    227      -3.0818      2.00000
    228      -3.0664      2.00000
    229      -3.0473      2.00000
    230      -3.0089      2.00000
    231      -3.0067      2.00000
    232      -2.9801      2.00000
    233      -2.9708      2.00000
    234      -2.9331      2.00000
    235      -2.9264      2.00000
    236      -2.8978      2.00000
    237      -2.8842      2.00000
    238      -2.8504      2.00000
    239      -2.8150      2.00000
    240      -2.8100      2.00000
    241      -2.7870      2.00000
    242      -2.7843      2.00000
    243      -2.7650      2.00000
    244      -2.7399      2.00000
    245      -2.7361      2.00000
    246      -2.7082      2.00000
    247      -2.6886      2.00000
    248      -2.6490      2.00000
    249      -2.6368      2.00000
    250      -2.6216      2.00000
    251      -2.6133      2.00000
    252      -2.5772      2.00000
    253      -2.5661      2.00000
    254      -2.5611      2.00000
    255      -2.5168      2.00000
    256      -2.4973      2.00000
    257      -2.4795      2.00000
    258      -2.4599      2.00000
    259      -2.4387      2.00000
    260      -2.4240      2.00000
    261      -2.4048      2.00000
    262      -2.3922      2.00000
    263      -2.3508      2.00000
    264      -2.3011      2.00000
    265      -2.2686      2.00000
    266      -2.2588      2.00000
    267      -2.2092      2.00000
    268      -2.2045      2.00000
    269      -2.1400      2.00000
    270      -2.1308      2.00000
    271      -2.1151      2.00000
    272      -1.9764      2.00000
    273      -1.5083      2.00000
    274      -1.3693      2.00000
    275      -1.2802      2.00000
    276      -1.2129      2.00000
    277      -1.1850      2.00000
    278      -1.1669      2.00000
    279      -1.1527      2.00000
    280      -1.0475      2.00000
    281      -1.0046      2.00000
    282      -0.9880      2.00000
    283      -0.9583      2.00000
    284      -0.9369      2.00000
    285      -0.9044      2.00000
    286      -0.8742      2.00000
    287      -0.8519      2.00000
    288      -0.8345      2.00000
    289      -0.8177      2.00000
    290      -0.8055      2.00000
    291      -0.7871      2.00000
    292      -0.7730      2.00000
    293      -0.7606      2.00000
    294      -0.7513      2.00000
    295      -0.7154      2.00000
    296      -0.7007      2.00000
    297      -0.6883      2.00000
    298      -0.6502      2.00000
    299      -0.6392      2.00000
    300      -0.6121      2.00000
    301      -0.5972      2.00000
    302      -0.5746      2.00000
    303      -0.5614      2.00000
    304      -0.5376      2.00000
    305      -0.5251      2.00000
    306      -0.5165      2.00000
    307      -0.4917      2.00000
    308      -0.4771      2.00000
    309      -0.4518      2.00000
    310      -0.4450      2.00000
    311      -0.4305      2.00000
    312      -0.4143      2.00000
    313      -0.4133      2.00000
    314      -0.3801      2.00000
    315      -0.3638      2.00000
    316      -0.3577      2.00000
    317      -0.3402      2.00000
    318      -0.3324      2.00000
    319      -0.3114      2.00000
    320      -0.3083      2.00000
    321      -0.2872      2.00000
    322      -0.2481      2.00000
    323      -0.2402      2.00000
    324      -0.2197      2.00000
    325      -0.2136      2.00000
    326      -0.1961      2.00000
    327      -0.1865      2.00000
    328      -0.1804      2.00000
    329      -0.1519      2.00000
    330      -0.1344      2.00000
    331      -0.1161      2.00000
    332      -0.0935      2.00000
    333      -0.0830      2.00000
    334      -0.0672      2.00000
    335      -0.0519      2.00000
    336      -0.0450      2.00000
    337      -0.0111      2.00000
    338      -0.0005      2.00000
    339       0.0338      2.00000
    340       0.0498      2.00000
    341       0.0608      2.00000
    342       0.0920      2.00000
    343       0.1107      2.00000
    344       0.1383      2.00000
    345       0.1766      2.00000
    346       0.1825      2.00000
    347       0.2026      2.00000
    348       0.2216      2.00000
    349       0.2502      2.00000
    350       0.2855      2.00000
    351       0.3170      2.00000
    352       0.3299      2.00000
    353       0.3585      2.00000
    354       0.3862      2.00000
    355       0.4319      2.00000
    356       0.4480      2.00000
    357       0.4634      2.00000
    358       0.4980      2.00000
    359       0.5367      2.00000
    360       0.5966      2.00000
    361       0.6079      2.00000
    362       0.6264      2.00000
    363       0.6353      2.00000
    364       0.6808      2.00000
    365       0.6869      2.00000
    366       0.7272      2.00000
    367       0.7870      2.00000
    368       0.7975      2.00000
    369       0.8296      2.00000
    370       0.8768      2.00000
    371       0.9018      2.00000
    372       0.9461      2.00000
    373       0.9554      2.00000
    374       0.9612      2.00000
    375       0.9819      2.00000
    376       0.9914      2.00000
    377       1.0234      2.00000
    378       1.0332      2.00000
    379       1.0464      2.00000
    380       1.0734      2.00000
    381       1.1263      2.00000
    382       1.1360      2.00000
    383       1.1450      2.00000
    384       1.1563      2.00000
    385       1.1614      2.00000
    386       1.1861      2.00000
    387       1.1943      2.00000
    388       1.2022      2.00000
    389       1.2363      2.00000
    390       1.2600      2.00000
    391       1.2854      2.00000
    392       1.2994      2.00000
    393       1.3164      2.00000
    394       1.3383      2.00000
    395       1.3510      2.00000
    396       1.3679      2.00000
    397       1.3722      2.00000
    398       1.3958      2.00000
    399       1.4116      2.00000
    400       1.4178      2.00000
    401       1.4318      2.00000
    402       1.4489      2.00000
    403       1.4645      2.00000
    404       1.4766      2.00000
    405       1.4819      2.00000
    406       1.5141      2.00000
    407       1.5448      2.00000
    408       1.5598      2.00000
    409       1.5800      2.00000
    410       1.5892      2.00000
    411       1.6083      2.00000
    412       1.6284      2.00000
    413       1.6380      2.00000
    414       1.6598      2.00000
    415       1.7007      2.00000
    416       1.7146      2.00000
    417       1.7255      2.00000
    418       1.7522      2.00000
    419       1.7759      2.00000
    420       1.7790      2.00000
    421       1.8383      2.00000
    422       1.8934      2.00000
    423       1.9490      2.00000
    424       1.9694      2.00000
    425       2.0107      2.00000
    426       2.8836      2.00000
    427       2.9390      2.00000
    428       3.0662      2.00000
    429       6.5154      0.00000
    430       7.7054      0.00000
    431       7.7815      0.00000
    432       7.8787      0.00000
    433       7.9804      0.00000
    434       8.1068      0.00000
    435       8.1256      0.00000
    436       8.1854      0.00000
    437       8.2947      0.00000
    438       8.3292      0.00000
    439       8.3676      0.00000
    440       8.3807      0.00000
    441       8.4137      0.00000
    442       8.4534      0.00000
    443       8.4888      0.00000
    444       8.5272      0.00000
    445       8.5425      0.00000
    446       8.5871      0.00000
    447       8.5951      0.00000
    448       8.6468      0.00000
    449       8.6551      0.00000
    450       8.6651      0.00000
    451       8.7186      0.00000
    452       8.7417      0.00000
    453       8.7684      0.00000
    454       8.7870      0.00000
    455       8.8066      0.00000
    456       8.8119      0.00000
    457       8.8609      0.00000
    458       8.8694      0.00000
    459       8.8724      0.00000
    460       8.9023      0.00000
    461       8.9231      0.00000
    462       8.9355      0.00000
    463       8.9469      0.00000
    464       8.9810      0.00000
    465       9.0038      0.00000
    466       9.0096      0.00000
    467       9.0240      0.00000
    468       9.0510      0.00000
    469       9.0714      0.00000
    470       9.0944      0.00000
    471       9.1272      0.00000
    472       9.1416      0.00000
    473       9.1462      0.00000
    474       9.1623      0.00000
    475       9.1787      0.00000
    476       9.1939      0.00000
    477       9.2041      0.00000
    478       9.2145      0.00000
    479       9.2266      0.00000
    480       9.2417      0.00000
    481       9.2648      0.00000
    482       9.2794      0.00000
    483       9.2858      0.00000
    484       9.3015      0.00000
    485       9.3128      0.00000
    486       9.3244      0.00000
    487       9.3298      0.00000
    488       9.3569      0.00000
    489       9.3748      0.00000
    490       9.4060      0.00000
    491       9.4152      0.00000
    492       9.4377      0.00000
    493       9.4440      0.00000
    494       9.4524      0.00000
    495       9.4814      0.00000
    496       9.4874      0.00000
    497       9.4995      0.00000
    498       9.5103      0.00000
    499       9.5324      0.00000
    500       9.5437      0.00000
    501       9.5581      0.00000
    502       9.5721      0.00000
    503       9.5988      0.00000
    504       9.6014      0.00000
    505       9.6085      0.00000
    506       9.6347      0.00000
    507       9.6632      0.00000
    508       9.6762      0.00000
    509       9.6850      0.00000
    510       9.7253      0.00000
    511       9.7333      0.00000
    512       9.7440      0.00000
    513       9.7567      0.00000
    514       9.7704      0.00000
    515       9.7842      0.00000
    516       9.8038      0.00000
    517       9.8268      0.00000
    518       9.8461      0.00000
    519       9.8651      0.00000
    520       9.9000      0.00000
    521       9.9179      0.00000
    522       9.9318      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4728      2.00000
      2     -36.4710      2.00000
      3     -36.4707      2.00000
      4     -36.4671      2.00000
      5     -36.3977      2.00000
      6     -36.2133      2.00000
      7     -36.1635      2.00000
      8     -36.1273      2.00000
      9     -36.0802      2.00000
     10     -36.0425      2.00000
     11     -36.0043      2.00000
     12     -35.9736      2.00000
     13     -35.9702      2.00000
     14     -35.9702      2.00000
     15     -35.8792      2.00000
     16     -35.8517      2.00000
     17     -35.8490      2.00000
     18     -35.8490      2.00000
     19     -35.7828      2.00000
     20     -35.7688      2.00000
     21     -35.7017      2.00000
     22     -35.6550      2.00000
     23     -35.6523      2.00000
     24     -35.6522      2.00000
     25     -35.4639      2.00000
     26     -35.4607      2.00000
     27     -35.4607      2.00000
     28     -35.0622      2.00000
     29     -35.0538      2.00000
     30     -35.0538      2.00000
     31     -18.7376      2.00000
     32     -18.6681      2.00000
     33     -18.6152      2.00000
     34     -18.5880      2.00000
     35     -18.5128      2.00000
     36     -18.4817      2.00000
     37     -18.4050      2.00000
     38     -18.3230      2.00000
     39     -18.2806      2.00000
     40     -18.2186      2.00000
     41     -18.1798      2.00000
     42     -18.1367      2.00000
     43     -18.1203      2.00000
     44     -18.1019      2.00000
     45     -18.0879      2.00000
     46     -18.0504      2.00000
     47     -17.9619      2.00000
     48     -17.9012      2.00000
     49     -17.8301      2.00000
     50     -17.8134      2.00000
     51     -17.7539      2.00000
     52     -17.6852      2.00000
     53     -17.6640      2.00000
     54     -17.6023      2.00000
     55     -17.5910      2.00000
     56     -17.5787      2.00000
     57     -17.5675      2.00000
     58     -17.5532      2.00000
     59     -17.5194      2.00000
     60     -17.5038      2.00000
     61     -17.4597      2.00000
     62     -17.4532      2.00000
     63     -17.4282      2.00000
     64     -17.4075      2.00000
     65     -17.3759      2.00000
     66     -17.3488      2.00000
     67     -17.3332      2.00000
     68     -17.3183      2.00000
     69     -17.3089      2.00000
     70     -17.2872      2.00000
     71     -17.2741      2.00000
     72     -17.2687      2.00000
     73     -17.2597      2.00000
     74     -17.2432      2.00000
     75     -17.2326      2.00000
     76     -17.2257      2.00000
     77     -17.1878      2.00000
     78     -17.1744      2.00000
     79     -17.1541      2.00000
     80     -17.1466      2.00000
     81     -17.1392      2.00000
     82     -17.1232      2.00000
     83     -17.1151      2.00000
     84     -17.0984      2.00000
     85     -17.0890      2.00000
     86     -17.0800      2.00000
     87     -17.0726      2.00000
     88     -17.0651      2.00000
     89     -17.0589      2.00000
     90     -17.0514      2.00000
     91     -17.0395      2.00000
     92     -17.0222      2.00000
     93     -17.0128      2.00000
     94     -17.0023      2.00000
     95     -16.9865      2.00000
     96     -16.9781      2.00000
     97     -16.9585      2.00000
     98     -16.9497      2.00000
     99     -16.9300      2.00000
    100     -16.9255      2.00000
    101     -16.9078      2.00000
    102     -16.8957      2.00000
    103     -16.8827      2.00000
    104     -16.8785      2.00000
    105     -16.8721      2.00000
    106     -16.8551      2.00000
    107     -16.8449      2.00000
    108     -16.8280      2.00000
    109     -16.8213      2.00000
    110     -16.8019      2.00000
    111     -16.7804      2.00000
    112     -16.7727      2.00000
    113     -16.7619      2.00000
    114     -16.7541      2.00000
    115     -16.7371      2.00000
    116     -16.7183      2.00000
    117     -16.7118      2.00000
    118     -16.7029      2.00000
    119     -16.6793      2.00000
    120     -16.6390      2.00000
    121     -16.6225      2.00000
    122     -16.5973      2.00000
    123     -16.5735      2.00000
    124     -16.5700      2.00000
    125     -16.5495      2.00000
    126     -16.5199      2.00000
    127     -16.4762      2.00000
    128     -16.4253      2.00000
    129     -16.4151      2.00000
    130     -16.3846      2.00000
    131     -16.2917      2.00000
    132     -16.2845      2.00000
    133     -16.2721      2.00000
    134     -16.2647      2.00000
    135     -16.2388      2.00000
    136     -16.1813      2.00000
    137     -16.0709      2.00000
    138     -16.0321      2.00000
    139     -15.8504      2.00000
    140     -15.8304      2.00000
    141     -15.7827      2.00000
    142     -15.7292      2.00000
    143     -15.6913      2.00000
    144     -15.6735      2.00000
    145     -15.6516      2.00000
    146     -15.6292      2.00000
    147     -15.5987      2.00000
    148     -15.5479      2.00000
    149     -15.5253      2.00000
    150     -15.5060      2.00000
    151     -15.4929      2.00000
    152     -15.4616      2.00000
    153     -15.4497      2.00000
    154     -15.4448      2.00000
    155     -15.4237      2.00000
    156     -15.4218      2.00000
    157     -15.4164      2.00000
    158     -15.4008      2.00000
    159     -15.3832      2.00000
    160     -15.3148      2.00000
    161     -15.3007      2.00000
    162     -15.2968      2.00000
    163     -15.2748      2.00000
    164     -15.2553      2.00000
    165     -15.2383      2.00000
    166     -15.2332      2.00000
    167     -15.2082      2.00000
    168     -15.1937      2.00000
    169     -15.1765      2.00000
    170     -15.1645      2.00000
    171     -15.1366      2.00000
    172     -15.1300      2.00000
    173     -15.1141      2.00000
    174     -15.1052      2.00000
    175     -15.0818      2.00000
    176     -15.0613      2.00000
    177     -15.0483      2.00000
    178     -15.0273      2.00000
    179     -15.0176      2.00000
    180     -15.0162      2.00000
    181     -14.9964      2.00000
    182     -14.9732      2.00000
    183     -14.9561      2.00000
    184     -14.9525      2.00000
    185     -14.9446      2.00000
    186     -14.9226      2.00000
    187     -14.9117      2.00000
    188     -14.8785      2.00000
    189     -14.8580      2.00000
    190     -14.8569      2.00000
    191     -14.8324      2.00000
    192     -14.8021      2.00000
    193     -14.7925      2.00000
    194     -14.7762      2.00000
    195     -14.6561      2.00000
    196     -13.8948      2.00000
    197     -10.8655      2.00000
    198      -5.5062      2.00000
    199      -5.4256      2.00000
    200      -5.3550      2.00000
    201      -5.3055      2.00000
    202      -5.2081      2.00000
    203      -5.1838      2.00000
    204      -5.1279      2.00000
    205      -5.0316      2.00000
    206      -5.0122      2.00000
    207      -4.9554      2.00000
    208      -4.8826      2.00000
    209      -4.8559      2.00000
    210      -4.8340      2.00000
    211      -4.7583      2.00000
    212      -4.7351      2.00000
    213      -4.7131      2.00000
    214      -4.6409      2.00000
    215      -4.5795      2.00000
    216      -3.6540      2.00000
    217      -3.5560      2.00000
    218      -3.3895      2.00000
    219      -3.3582      2.00000
    220      -3.3099      2.00000
    221      -3.2583      2.00000
    222      -3.2062      2.00000
    223      -3.1746      2.00000
    224      -3.1696      2.00000
    225      -3.1166      2.00000
    226      -3.1084      2.00000
    227      -3.0818      2.00000
    228      -3.0664      2.00000
    229      -3.0473      2.00000
    230      -3.0089      2.00000
    231      -3.0067      2.00000
    232      -2.9801      2.00000
    233      -2.9708      2.00000
    234      -2.9331      2.00000
    235      -2.9264      2.00000
    236      -2.8978      2.00000
    237      -2.8842      2.00000
    238      -2.8504      2.00000
    239      -2.8150      2.00000
    240      -2.8100      2.00000
    241      -2.7870      2.00000
    242      -2.7843      2.00000
    243      -2.7650      2.00000
    244      -2.7399      2.00000
    245      -2.7361      2.00000
    246      -2.7082      2.00000
    247      -2.6886      2.00000
    248      -2.6490      2.00000
    249      -2.6368      2.00000
    250      -2.6216      2.00000
    251      -2.6133      2.00000
    252      -2.5772      2.00000
    253      -2.5661      2.00000
    254      -2.5611      2.00000
    255      -2.5169      2.00000
    256      -2.4973      2.00000
    257      -2.4795      2.00000
    258      -2.4599      2.00000
    259      -2.4387      2.00000
    260      -2.4240      2.00000
    261      -2.4048      2.00000
    262      -2.3922      2.00000
    263      -2.3508      2.00000
    264      -2.3011      2.00000
    265      -2.2686      2.00000
    266      -2.2588      2.00000
    267      -2.2092      2.00000
    268      -2.2045      2.00000
    269      -2.1400      2.00000
    270      -2.1308      2.00000
    271      -2.1151      2.00000
    272      -1.9764      2.00000
    273      -1.5083      2.00000
    274      -1.3693      2.00000
    275      -1.2802      2.00000
    276      -1.2129      2.00000
    277      -1.1850      2.00000
    278      -1.1669      2.00000
    279      -1.1527      2.00000
    280      -1.0475      2.00000
    281      -1.0046      2.00000
    282      -0.9880      2.00000
    283      -0.9583      2.00000
    284      -0.9369      2.00000
    285      -0.9044      2.00000
    286      -0.8742      2.00000
    287      -0.8519      2.00000
    288      -0.8345      2.00000
    289      -0.8177      2.00000
    290      -0.8055      2.00000
    291      -0.7871      2.00000
    292      -0.7730      2.00000
    293      -0.7606      2.00000
    294      -0.7513      2.00000
    295      -0.7154      2.00000
    296      -0.7007      2.00000
    297      -0.6883      2.00000
    298      -0.6502      2.00000
    299      -0.6392      2.00000
    300      -0.6121      2.00000
    301      -0.5972      2.00000
    302      -0.5746      2.00000
    303      -0.5614      2.00000
    304      -0.5376      2.00000
    305      -0.5251      2.00000
    306      -0.5165      2.00000
    307      -0.4917      2.00000
    308      -0.4771      2.00000
    309      -0.4518      2.00000
    310      -0.4450      2.00000
    311      -0.4305      2.00000
    312      -0.4143      2.00000
    313      -0.4133      2.00000
    314      -0.3801      2.00000
    315      -0.3638      2.00000
    316      -0.3577      2.00000
    317      -0.3402      2.00000
    318      -0.3324      2.00000
    319      -0.3114      2.00000
    320      -0.3083      2.00000
    321      -0.2872      2.00000
    322      -0.2481      2.00000
    323      -0.2402      2.00000
    324      -0.2197      2.00000
    325      -0.2136      2.00000
    326      -0.1961      2.00000
    327      -0.1865      2.00000
    328      -0.1804      2.00000
    329      -0.1519      2.00000
    330      -0.1344      2.00000
    331      -0.1161      2.00000
    332      -0.0935      2.00000
    333      -0.0830      2.00000
    334      -0.0672      2.00000
    335      -0.0519      2.00000
    336      -0.0450      2.00000
    337      -0.0111      2.00000
    338      -0.0005      2.00000
    339       0.0338      2.00000
    340       0.0498      2.00000
    341       0.0608      2.00000
    342       0.0920      2.00000
    343       0.1107      2.00000
    344       0.1383      2.00000
    345       0.1766      2.00000
    346       0.1825      2.00000
    347       0.2026      2.00000
    348       0.2216      2.00000
    349       0.2502      2.00000
    350       0.2855      2.00000
    351       0.3170      2.00000
    352       0.3299      2.00000
    353       0.3585      2.00000
    354       0.3862      2.00000
    355       0.4319      2.00000
    356       0.4480      2.00000
    357       0.4634      2.00000
    358       0.4980      2.00000
    359       0.5367      2.00000
    360       0.5966      2.00000
    361       0.6079      2.00000
    362       0.6264      2.00000
    363       0.6353      2.00000
    364       0.6808      2.00000
    365       0.6869      2.00000
    366       0.7272      2.00000
    367       0.7870      2.00000
    368       0.7975      2.00000
    369       0.8296      2.00000
    370       0.8768      2.00000
    371       0.9018      2.00000
    372       0.9461      2.00000
    373       0.9554      2.00000
    374       0.9612      2.00000
    375       0.9819      2.00000
    376       0.9914      2.00000
    377       1.0234      2.00000
    378       1.0332      2.00000
    379       1.0464      2.00000
    380       1.0734      2.00000
    381       1.1263      2.00000
    382       1.1360      2.00000
    383       1.1450      2.00000
    384       1.1563      2.00000
    385       1.1614      2.00000
    386       1.1861      2.00000
    387       1.1943      2.00000
    388       1.2022      2.00000
    389       1.2363      2.00000
    390       1.2600      2.00000
    391       1.2854      2.00000
    392       1.2994      2.00000
    393       1.3164      2.00000
    394       1.3383      2.00000
    395       1.3510      2.00000
    396       1.3679      2.00000
    397       1.3722      2.00000
    398       1.3958      2.00000
    399       1.4116      2.00000
    400       1.4178      2.00000
    401       1.4318      2.00000
    402       1.4489      2.00000
    403       1.4645      2.00000
    404       1.4766      2.00000
    405       1.4819      2.00000
    406       1.5141      2.00000
    407       1.5448      2.00000
    408       1.5598      2.00000
    409       1.5800      2.00000
    410       1.5892      2.00000
    411       1.6083      2.00000
    412       1.6284      2.00000
    413       1.6380      2.00000
    414       1.6598      2.00000
    415       1.7007      2.00000
    416       1.7146      2.00000
    417       1.7255      2.00000
    418       1.7522      2.00000
    419       1.7759      2.00000
    420       1.7790      2.00000
    421       1.8383      2.00000
    422       1.8934      2.00000
    423       1.9490      2.00000
    424       1.9694      2.00000
    425       2.0107      2.00000
    426       2.8836      2.00000
    427       2.9390      2.00000
    428       3.0662      2.00000
    429       6.5154      0.00000
    430       7.7054      0.00000
    431       7.7815      0.00000
    432       7.8787      0.00000
    433       7.9804      0.00000
    434       8.1068      0.00000
    435       8.1256      0.00000
    436       8.1854      0.00000
    437       8.2947      0.00000
    438       8.3292      0.00000
    439       8.3676      0.00000
    440       8.3807      0.00000
    441       8.4137      0.00000
    442       8.4534      0.00000
    443       8.4888      0.00000
    444       8.5272      0.00000
    445       8.5425      0.00000
    446       8.5871      0.00000
    447       8.5951      0.00000
    448       8.6468      0.00000
    449       8.6551      0.00000
    450       8.6651      0.00000
    451       8.7186      0.00000
    452       8.7417      0.00000
    453       8.7684      0.00000
    454       8.7870      0.00000
    455       8.8066      0.00000
    456       8.8119      0.00000
    457       8.8609      0.00000
    458       8.8694      0.00000
    459       8.8724      0.00000
    460       8.9023      0.00000
    461       8.9231      0.00000
    462       8.9355      0.00000
    463       8.9469      0.00000
    464       8.9810      0.00000
    465       9.0038      0.00000
    466       9.0096      0.00000
    467       9.0240      0.00000
    468       9.0510      0.00000
    469       9.0714      0.00000
    470       9.0944      0.00000
    471       9.1272      0.00000
    472       9.1416      0.00000
    473       9.1462      0.00000
    474       9.1623      0.00000
    475       9.1787      0.00000
    476       9.1939      0.00000
    477       9.2041      0.00000
    478       9.2145      0.00000
    479       9.2266      0.00000
    480       9.2417      0.00000
    481       9.2648      0.00000
    482       9.2794      0.00000
    483       9.2857      0.00000
    484       9.3015      0.00000
    485       9.3127      0.00000
    486       9.3245      0.00000
    487       9.3298      0.00000
    488       9.3570      0.00000
    489       9.3748      0.00000
    490       9.4058      0.00000
    491       9.4153      0.00000
    492       9.4376      0.00000
    493       9.4439      0.00000
    494       9.4526      0.00000
    495       9.4810      0.00000
    496       9.4875      0.00000
    497       9.4999      0.00000
    498       9.5108      0.00000
    499       9.5319      0.00000
    500       9.5438      0.00000
    501       9.5582      0.00000
    502       9.5727      0.00000
    503       9.5973      0.00000
    504       9.6027      0.00000
    505       9.6083      0.00000
    506       9.6342      0.00000
    507       9.6636      0.00000
    508       9.6738      0.00000
    509       9.6869      0.00000
    510       9.7291      0.00000
    511       9.7351      0.00000
    512       9.7508      0.00000
    513       9.7603      0.00000
    514       9.7744      0.00000
    515       9.7788      0.00000
    516       9.7927      0.00000
    517       9.8253      0.00000
    518       9.8489      0.00000
    519       9.8580      0.00000
    520       9.8787      0.00000
    521       9.9203      0.00000
    522       9.9530      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
 12.371 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.372  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.560   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.240   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.381  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.290
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.264  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.264  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16532.87329-16532.86599-15388.21936    -0.00442    -0.00102     0.00169
  Hartree  5748.85001  5748.85531  6347.28817    -0.00223    -0.00030     0.00174
  E(xc)   -4016.82248 -4016.82260 -4012.50739    -0.00012    -0.00000     0.00000
  Local   -2329.52374 -2329.53951 -4033.30622     0.00373     0.00122    -0.00341
  n-local -2153.01571 -2153.01550 -2165.10683     0.00096    -0.00007    -0.00004
  augment  1155.37158  1155.37378  1157.97589     0.00112     0.00002     0.00001
  Kinetic 14970.25205 14970.25126 14933.15415    -0.00032     0.00014     0.00008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.69515   -42.69682   -45.65515    -0.00128    -0.00002     0.00006
  in kB     -41.75044   -41.75207   -44.64494    -0.00125    -0.00002     0.00006
  external pressure =      -42.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.931E+02 0.274E+01 0.110E+03   -.110E+03 0.699E+01 -.137E+03   0.170E+02 -.973E+01 0.265E+02   -.963E-03 0.739E-04 -.123E-02
   0.824E+02 0.581E+01 0.626E+02   -.997E+02 0.365E+01 -.902E+02   0.174E+02 -.946E+01 0.277E+02   -.542E-03 0.317E-03 -.385E-03
   0.132E+03 0.181E+02 0.135E+03   -.149E+03 -.819E+01 -.162E+03   0.174E+02 -.992E+01 0.263E+02   -.101E-02 -.575E-04 -.132E-02
   -.741E+02 0.212E+01 -.139E+03   0.900E+02 -.127E+02 0.167E+03   -.160E+02 0.106E+02 -.281E+02   0.548E-03 -.100E-03 0.144E-02
   -.152E+03 -.871E+01 -.699E+02   0.169E+03 -.132E+01 0.971E+02   -.175E+02 0.100E+02 -.272E+02   0.115E-02 0.184E-04 0.951E-03
   -.886E+02 -.313E+01 -.886E+02   0.105E+03 -.710E+01 0.116E+03   -.168E+02 0.102E+02 -.278E+02   0.648E-03 -.143E-03 0.107E-02
   -.489E+02 0.793E+02 0.110E+03   0.490E+02 -.989E+02 -.137E+03   -.775E-01 0.196E+02 0.265E+02   0.422E-03 -.871E-03 -.123E-02
   -.462E+02 0.684E+02 0.626E+02   0.467E+02 -.882E+02 -.903E+02   -.496E+00 0.198E+02 0.277E+02   0.557E-05 -.624E-03 -.383E-03
   -.816E+02 0.105E+03 0.135E+03   0.818E+02 -.125E+03 -.162E+03   -.131E+00 0.201E+02 0.263E+02   0.561E-03 -.844E-03 -.132E-02
   0.352E+02 -.652E+02 -.139E+03   -.340E+02 0.843E+02 0.167E+03   -.119E+01 -.191E+02 -.281E+02   -.180E-03 0.529E-03 0.144E-02
   0.835E+02 -.127E+03 -.699E+02   -.835E+02 0.147E+03 0.971E+02   0.584E-01 -.202E+02 -.272E+02   -.583E-03 0.992E-03 0.947E-03
   0.470E+02 -.752E+02 -.886E+02   -.466E+02 0.949E+02 0.116E+03   -.442E+00 -.197E+02 -.278E+02   -.198E-03 0.636E-03 0.107E-02
   -.442E+02 -.820E+02 0.110E+03   0.611E+02 0.919E+02 -.137E+03   -.169E+02 -.986E+01 0.265E+02   0.545E-03 0.797E-03 -.123E-02
   -.362E+02 -.743E+02 0.626E+02   0.530E+02 0.845E+02 -.902E+02   -.169E+02 -.103E+02 0.277E+02   0.539E-03 0.307E-03 -.390E-03
   -.503E+02 -.123E+03 0.135E+03   0.676E+02 0.133E+03 -.162E+03   -.173E+02 -.101E+02 0.263E+02   0.454E-03 0.901E-03 -.132E-02
   0.389E+02 0.631E+02 -.139E+03   -.560E+02 -.716E+02 0.167E+03   0.171E+02 0.852E+01 -.281E+02   -.369E-03 -.432E-03 0.144E-02
   0.684E+02 0.136E+03 -.699E+02   -.858E+02 -.146E+03 0.971E+02   0.174E+02 0.101E+02 -.272E+02   -.561E-03 -.101E-02 0.936E-03
   0.416E+02 0.783E+02 -.886E+02   -.589E+02 -.878E+02 0.116E+03   0.173E+02 0.947E+01 -.278E+02   -.450E-03 -.491E-03 0.107E-02
   -.934E+02 -.352E+01 0.903E+02   0.111E+03 -.596E+01 -.117E+03   -.175E+02 0.949E+01 0.263E+02   0.112E-02 -.357E-04 -.108E-02
   -.151E+03 -.155E+02 0.742E+02   0.170E+03 0.692E+01 -.103E+03   -.189E+02 0.855E+01 0.288E+02   0.151E-02 0.397E-04 -.843E-03
   -.925E+02 -.129E+01 0.132E+03   0.110E+03 -.845E+01 -.159E+03   -.170E+02 0.974E+01 0.265E+02   0.105E-02 -.158E-03 -.126E-02
   0.878E+02 0.297E+01 -.109E+03   -.105E+03 0.714E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   -.742E-03 0.122E-03 0.974E-03
   0.123E+03 0.123E+02 -.133E+03   -.140E+03 -.169E+01 0.158E+03   0.168E+02 -.106E+02 -.250E+02   -.102E-02 0.452E-04 0.774E-03
   0.922E+02 0.721E+01 -.671E+02   -.109E+03 0.263E+01 0.949E+02   0.171E+02 -.983E+01 -.278E+02   -.606E-03 0.108E-03 0.922E-03
   0.497E+02 -.791E+02 0.903E+02   -.502E+02 0.990E+02 -.117E+03   0.509E+00 -.199E+02 0.263E+02   -.521E-03 0.991E-03 -.108E-02
   0.887E+02 -.123E+03 0.742E+02   -.908E+02 0.143E+03 -.103E+03   0.204E+01 -.206E+02 0.288E+02   -.778E-03 0.130E-02 -.836E-03
   0.474E+02 -.795E+02 0.132E+03   -.475E+02 0.991E+02 -.159E+03   0.908E-01 -.196E+02 0.265E+02   -.383E-03 0.988E-03 -.126E-02
   -.464E+02 0.745E+02 -.109E+03   0.461E+02 -.942E+02 0.137E+03   0.306E+00 0.197E+02 -.280E+02   0.271E-03 -.701E-03 0.977E-03
   -.723E+02 0.101E+03 -.133E+03   0.715E+02 -.120E+03 0.158E+03   0.804E+00 0.198E+02 -.250E+02   0.476E-03 -.898E-03 0.772E-03
   -.523E+02 0.762E+02 -.671E+02   0.523E+02 -.959E+02 0.949E+02   -.155E-01 0.197E+02 -.278E+02   0.215E-03 -.574E-03 0.923E-03
   0.436E+02 0.826E+02 0.903E+02   -.606E+02 -.930E+02 -.117E+03   0.169E+02 0.104E+02 0.263E+02   -.593E-03 -.953E-03 -.108E-02
   0.620E+02 0.138E+03 0.742E+02   -.788E+02 -.150E+03 -.103E+03   0.168E+02 0.121E+02 0.288E+02   -.727E-03 -.133E-02 -.829E-03
   0.451E+02 0.807E+02 0.132E+03   -.621E+02 -.906E+02 -.159E+03   0.170E+02 0.989E+01 0.265E+02   -.663E-03 -.826E-03 -.126E-02
   -.413E+02 -.775E+02 -.109E+03   0.585E+02 0.871E+02 0.137E+03   -.172E+02 -.958E+01 -.280E+02   0.476E-03 0.582E-03 0.977E-03
   -.510E+02 -.113E+03 -.133E+03   0.686E+02 0.122E+03 0.158E+03   -.176E+02 -.921E+01 -.250E+02   0.542E-03 0.853E-03 0.777E-03
   -.399E+02 -.834E+02 -.671E+02   0.569E+02 0.933E+02 0.949E+02   -.170E+02 -.986E+01 -.278E+02   0.388E-03 0.467E-03 0.926E-03
   -.630E+02 -.249E+02 0.369E+01   0.886E+02 0.442E+02 -.368E+01   -.256E+02 -.193E+02 -.141E-01   0.110E-02 0.844E-03 -.103E-03
   -.679E+02 -.165E+02 -.429E+02   0.941E+02 0.351E+02 0.427E+02   -.262E+02 -.186E+02 0.166E+00   0.952E-03 0.701E-03 0.324E-03
   -.671E+02 -.194E+02 0.376E+02   0.930E+02 0.386E+02 -.376E+02   -.258E+02 -.192E+02 -.381E-01   0.996E-03 0.835E-03 -.226E-03
   0.634E+02 0.234E+02 -.170E+02   -.892E+02 -.424E+02 0.172E+02   0.258E+02 0.190E+02 -.217E+00   -.948E-03 -.877E-03 0.158E-03
   0.551E+02 0.140E+02 -.988E+00   -.790E+02 -.354E+02 0.852E+00   0.239E+02 0.214E+02 0.138E+00   -.117E-02 -.659E-03 0.659E-04
   0.635E+02 0.251E+02 0.204E+02   -.891E+02 -.444E+02 -.202E+02   0.257E+02 0.193E+02 -.248E+00   -.103E-02 -.852E-03 0.147E-04
   0.530E+02 -.421E+02 0.369E+01   -.826E+02 0.547E+02 -.368E+01   0.295E+02 -.125E+02 -.141E-01   -.128E-02 0.523E-03 -.104E-03
   0.482E+02 -.505E+02 -.429E+02   -.774E+02 0.639E+02 0.427E+02   0.292E+02 -.134E+02 0.166E+00   -.109E-02 0.466E-03 0.322E-03
   0.504E+02 -.484E+02 0.376E+02   -.799E+02 0.612E+02 -.376E+02   0.296E+02 -.128E+02 -.380E-01   -.122E-02 0.435E-03 -.223E-03
   -.520E+02 0.432E+02 -.170E+02   0.813E+02 -.561E+02 0.172E+02   -.293E+02 0.129E+02 -.217E+00   0.122E-02 -.390E-03 0.158E-03
   -.397E+02 0.407E+02 -.986E+00   0.702E+02 -.507E+02 0.850E+00   -.305E+02 0.100E+02 0.139E+00   0.115E-02 -.701E-03 0.664E-04
   -.535E+02 0.424E+02 0.204E+02   0.831E+02 -.550E+02 -.202E+02   -.296E+02 0.126E+02 -.248E+00   0.125E-02 -.469E-03 0.147E-04
   0.996E+01 0.670E+02 0.369E+01   -.605E+01 -.989E+02 -.368E+01   -.391E+01 0.319E+02 -.141E-01   0.184E-03 -.137E-02 -.104E-03
   0.196E+02 0.670E+02 -.429E+02   -.166E+02 -.990E+02 0.427E+02   -.300E+01 0.320E+02 0.166E+00   0.138E-03 -.118E-02 0.323E-03
   0.168E+02 0.678E+02 0.376E+02   -.130E+02 -.998E+02 -.376E+02   -.372E+01 0.320E+02 -.380E-01   0.230E-03 -.128E-02 -.226E-03
   -.114E+02 -.666E+02 -.170E+02   0.792E+01 0.985E+02 0.172E+02   0.350E+01 -.319E+02 -.217E+00   -.276E-03 0.125E-02 0.158E-03
   -.154E+02 -.547E+02 -.987E+00   0.881E+01 0.862E+02 0.851E+00   0.660E+01 -.314E+02 0.138E+00   0.215E-04 0.135E-02 0.646E-04
   -.996E+01 -.675E+02 0.204E+02   0.608E+01 0.994E+02 -.202E+02   0.388E+01 -.319E+02 -.248E+00   -.221E-03 0.132E-02 0.135E-04
   -.856E+02 0.120E+02 0.453E+01   0.114E+03 0.290E+01 -.476E+01   -.283E+02 -.149E+02 0.224E+00   0.124E-02 0.104E-03 -.887E-04
   -.103E+03 0.318E+02 -.374E+02   0.133E+03 -.173E+02 0.368E+02   -.301E+02 -.145E+02 0.559E+00   0.970E-03 0.190E-03 0.525E-03
   -.897E+02 0.191E+02 0.327E+02   0.118E+03 -.405E+01 -.326E+02   -.285E+02 -.150E+02 -.430E-01   0.120E-02 -.844E-04 -.294E-03
   0.870E+02 -.138E+02 -.144E+02   -.116E+03 -.840E+00 0.135E+02   0.287E+02 0.146E+02 0.902E+00   -.114E-02 -.389E-03 -.765E-04
   0.711E+02 0.777E+01 0.399E+00   -.971E+02 -.238E+02 -.990E+00   0.261E+02 0.160E+02 0.588E+00   -.173E-02 -.655E-03 -.121E-03
   0.852E+02 -.111E+02 0.242E+02   -.114E+03 -.387E+01 -.245E+02   0.283E+02 0.149E+02 0.295E+00   -.123E-02 -.184E-03 0.329E-04
   0.325E+02 -.801E+02 0.453E+01   -.595E+02 0.973E+02 -.476E+01   0.270E+02 -.171E+02 0.224E+00   -.707E-03 0.102E-02 -.910E-04
   0.237E+02 -.105E+03 -.374E+02   -.514E+02 0.124E+03 0.368E+02   0.276E+02 -.188E+02 0.559E+00   -.643E-03 0.736E-03 0.523E-03
   0.284E+02 -.872E+02 0.327E+02   -.556E+02 0.104E+03 -.326E+02   0.273E+02 -.172E+02 -.429E-01   -.526E-03 0.108E-02 -.293E-03
   -.316E+02 0.823E+02 -.144E+02   0.586E+02 -.998E+02 0.135E+02   -.270E+02 0.176E+02 0.902E+00   0.900E-03 -.793E-03 -.762E-04
   -.423E+02 0.577E+02 0.397E+00   0.692E+02 -.722E+02 -.988E+00   -.269E+02 0.146E+02 0.587E+00   0.144E-02 -.117E-02 -.123E-03
   -.330E+02 0.793E+02 0.242E+02   0.601E+02 -.964E+02 -.245E+02   -.271E+02 0.171E+02 0.295E+00   0.776E-03 -.972E-03 0.324E-04
   0.532E+02 0.682E+02 0.453E+01   -.545E+02 -.100E+03 -.476E+01   0.129E+01 0.320E+02 0.224E+00   -.536E-03 -.113E-02 -.907E-04
   0.789E+02 0.730E+02 -.374E+02   -.814E+02 -.106E+03 0.368E+02   0.249E+01 0.333E+02 0.559E+00   -.328E-03 -.944E-03 0.523E-03
   0.614E+02 0.682E+02 0.327E+02   -.626E+02 -.100E+03 -.326E+02   0.125E+01 0.322E+02 -.429E-01   -.683E-03 -.100E-02 -.294E-03
   -.554E+02 -.685E+02 -.144E+02   0.572E+02 0.101E+03 0.135E+02   -.171E+01 -.322E+02 0.902E+00   0.231E-03 0.118E-02 -.778E-04
   -.288E+02 -.654E+02 0.398E+00   0.280E+02 0.960E+02 -.989E+00   0.836E+00 -.306E+02 0.587E+00   0.289E-03 0.182E-02 -.121E-03
   -.522E+02 -.683E+02 0.242E+02   0.534E+02 0.100E+03 -.245E+02   -.123E+01 -.320E+02 0.295E+00   0.450E-03 0.115E-02 0.330E-04
   0.202E-03 -.619E-03 0.363E+02   -.324E-03 0.654E-03 -.690E+02   0.123E-03 -.378E-04 0.327E+02   0.649E-06 0.462E-05 -.118E-02
   0.349E-03 0.279E-03 -.956E+02   -.351E-03 -.285E-03 0.960E+02   0.115E-04 -.531E-05 -.428E+00   -.630E-05 0.199E-04 0.513E-03
   -.322E-03 -.115E-03 0.106E+03   0.281E-03 0.144E-04 -.139E+03   0.384E-04 0.933E-04 0.325E+02   0.220E-05 0.694E-05 -.110E-02
   0.633E-03 0.459E-03 0.300E+02   -.659E-03 -.428E-03 -.573E+02   0.246E-04 -.375E-04 0.273E+02   0.299E-05 0.925E-05 -.817E-03
   0.636E-03 0.729E-03 0.517E+02   -.681E-03 -.691E-03 -.844E+02   0.412E-04 -.446E-04 0.327E+02   0.176E-05 0.351E-05 -.118E-02
   0.107E+03 0.472E+02 0.183E+02   -.105E+03 -.480E+02 -.177E+02   -.193E+01 0.794E+00 -.609E+00   -.427E-03 -.604E-03 -.221E-03
   0.105E+03 0.250E+02 -.127E+03   -.105E+03 -.284E+02 0.125E+03   -.248E+00 0.340E+01 0.124E+01   -.460E-03 -.554E-03 0.771E-03
   0.127E+03 0.661E+02 0.101E+03   -.125E+03 -.671E+02 -.100E+03   -.178E+01 0.987E+00 -.628E+00   -.559E-03 -.541E-03 -.620E-03
   -.104E+03 -.384E+02 -.133E+02   0.102E+03 0.395E+02 0.138E+02   0.185E+01 -.114E+01 -.489E+00   0.288E-03 0.587E-03 0.209E-04
   -.152E+03 -.190E+03 -.198E+02   0.149E+03 0.188E+03 0.189E+02   0.317E+01 0.222E+01 0.882E+00   0.336E-03 0.829E-03 -.248E-04
   -.107E+03 -.476E+02 0.480E+02   0.105E+03 0.483E+02 -.474E+02   0.199E+01 -.728E+00 -.588E+00   0.360E-03 0.645E-03 -.234E-05
   -.941E+02 0.687E+02 0.183E+02   0.938E+02 -.666E+02 -.177E+02   0.278E+00 -.207E+01 -.609E+00   0.743E-03 -.614E-04 -.223E-03
   -.741E+02 0.783E+02 -.127E+03   0.769E+02 -.764E+02 0.125E+03   -.282E+01 -.192E+01 0.124E+01   0.716E-03 -.984E-04 0.779E-03
   -.121E+03 0.769E+02 0.101E+03   0.121E+03 -.749E+02 -.100E+03   0.346E-01 -.203E+01 -.628E+00   0.750E-03 -.207E-03 -.616E-03
   0.851E+02 -.706E+02 -.133E+02   -.852E+02 0.685E+02 0.138E+02   0.607E-01 0.217E+01 -.489E+00   -.655E-03 -.271E-04 0.268E-04
   0.241E+03 -.366E+02 -.198E+02   -.237E+03 0.350E+02 0.189E+02   -.351E+01 0.164E+01 0.882E+00   -.893E-03 -.113E-03 -.257E-04
   0.946E+02 -.686E+02 0.480E+02   -.942E+02 0.665E+02 -.474E+02   -.365E+00 0.209E+01 -.588E+00   -.741E-03 -.107E-04 0.111E-05
   -.124E+02 -.116E+03 0.183E+02   0.108E+02 0.115E+03 -.177E+02   0.165E+01 0.128E+01 -.609E+00   -.305E-03 0.677E-03 -.230E-03
   -.307E+02 -.103E+03 -.127E+03   0.277E+02 0.105E+03 0.125E+03   0.307E+01 -.149E+01 0.124E+01   -.240E-03 0.681E-03 0.773E-03
   -.626E+01 -.143E+03 0.101E+03   0.452E+01 0.142E+03 -.100E+03   0.174E+01 0.105E+01 -.628E+00   -.182E-03 0.758E-03 -.613E-03
   0.186E+02 0.109E+03 -.133E+02   -.167E+02 -.108E+03 0.138E+02   -.191E+01 -.103E+01 -.489E+00   0.359E-03 -.544E-03 0.254E-04
   -.886E+02 0.227E+03 -.198E+02   0.883E+02 -.223E+03 0.189E+02   0.340E+00 -.386E+01 0.882E+00   0.562E-03 -.708E-03 -.306E-04
   0.121E+02 0.116E+03 0.480E+02   -.105E+02 -.115E+03 -.474E+02   -.163E+01 -.136E+01 -.588E+00   0.391E-03 -.632E-03 -.207E-05
   0.591E-03 -.494E-03 -.108E+03   -.557E-03 0.524E-03 0.109E+03   -.219E-04 -.709E-05 -.305E+00   -.366E-05 -.815E-05 0.988E-03
   0.124E-02 0.411E-03 0.487E+01   -.118E-02 -.399E-03 -.412E+01   -.398E-04 0.667E-06 -.745E+00   -.461E-05 -.739E-05 -.196E-03
   0.331E-03 0.200E-02 -.216E+02   -.343E-03 -.198E-02 0.223E+02   0.101E-04 -.227E-04 -.675E+00   -.199E-05 -.288E-05 0.284E-03
   -.188E-02 -.179E-02 0.606E+01   0.185E-02 0.179E-02 -.643E+01   0.420E-04 0.278E-04 0.361E+00   -.139E-05 -.112E-04 0.291E-03
   -.122E-02 -.714E-03 0.977E+02   0.119E-02 0.723E-03 -.970E+02   0.306E-04 0.939E-05 -.658E+00   -.272E-05 -.945E-05 -.748E-03
   -.634E-03 -.192E-02 0.820E+02   0.651E-03 0.190E-02 -.815E+02   -.606E-05 0.267E-04 -.435E+00   -.428E-05 -.704E-06 -.433E-03
   -.270E-03 -.208E-02 -.556E+02   0.299E-03 0.209E-02 0.562E+02   -.173E-04 0.140E-04 -.586E+00   -.325E-05 -.655E-05 0.955E-04
   0.545E-03 0.252E-02 -.136E+03   -.543E-03 -.245E-02 0.134E+03   -.136E-04 -.689E-04 0.204E+01   0.281E-06 -.131E-04 0.361E-03
   -.147E-02 -.143E-02 0.235E+01   0.147E-02 0.141E-02 -.165E+01   0.598E-05 0.171E-04 -.689E+00   -.413E-05 -.153E-05 0.178E-03
   0.901E-03 0.195E-02 0.486E+02   -.874E-03 -.191E-02 -.482E+02   -.229E-04 -.384E-04 -.391E+00   -.171E-05 -.489E-05 -.489E-03
   -.741E-04 -.176E-02 -.371E+02   0.118E-03 0.176E-02 0.349E+02   -.287E-04 0.837E-05 0.225E+01   -.827E-05 -.863E-05 0.777E-04
   0.518E-03 0.257E-02 0.111E+03   -.531E-03 -.254E-02 -.111E+03   -.793E-06 -.696E-04 -.267E+00   -.616E-06 -.457E-05 -.770E-03
   0.935E+01 0.408E+02 0.356E+01   -.105E+02 -.401E+02 -.310E+01   0.112E+01 -.760E+00 -.464E+00   -.208E-03 -.166E-04 -.138E-03
   0.129E+02 0.499E+02 -.345E+02   -.131E+02 -.491E+02 0.339E+02   0.264E+00 -.732E+00 0.606E+00   -.192E-03 -.105E-03 0.334E-03
   0.166E+02 0.467E+02 0.305E+02   -.175E+02 -.459E+02 -.302E+02   0.982E+00 -.761E+00 -.291E+00   -.189E-03 -.191E-03 -.277E-03
   -.779E+01 -.416E+02 -.145E+02   0.877E+01 0.408E+02 0.148E+02   -.992E+00 0.851E+00 -.380E+00   0.224E-03 -.641E-04 0.108E-03
   -.395E+02 -.299E+02 -.599E-01   0.418E+02 0.291E+02 -.268E+00   -.236E+01 0.746E+00 0.330E+00   0.476E-03 -.190E-03 0.495E-04
   -.954E+01 -.410E+02 0.197E+02   0.106E+02 0.402E+02 -.193E+02   -.110E+01 0.796E+00 -.408E+00   0.213E-03 -.694E-04 -.207E-04
   -.400E+02 -.123E+02 0.356E+01   0.399E+02 0.110E+02 -.310E+01   0.964E-01 0.135E+01 -.465E+00   0.117E-03 -.169E-03 -.136E-03
   -.496E+02 -.138E+02 -.345E+02   0.491E+02 0.132E+02 0.339E+02   0.502E+00 0.594E+00 0.606E+00   0.197E-03 -.115E-03 0.335E-03
   -.487E+02 -.901E+01 0.305E+02   0.485E+02 0.778E+01 -.302E+02   0.168E+00 0.123E+01 -.291E+00   0.267E-03 -.648E-04 -.278E-03
   0.399E+02 0.141E+02 -.145E+02   -.397E+02 -.128E+02 0.148E+02   -.241E+00 -.128E+01 -.380E+00   -.416E-04 0.227E-03 0.108E-03
   0.456E+02 -.192E+02 -.611E-01   -.461E+02 0.216E+02 -.267E+00   0.534E+00 -.242E+01 0.330E+00   -.646E-04 0.512E-03 0.508E-04
   0.402E+02 0.122E+02 0.197E+02   -.401E+02 -.109E+02 -.193E+02   -.137E+00 -.135E+01 -.408E+00   -.455E-04 0.218E-03 -.197E-04
   0.307E+02 -.285E+02 0.356E+01   -.295E+02 0.291E+02 -.310E+01   -.122E+01 -.593E+00 -.464E+00   0.842E-04 0.179E-03 -.141E-03
   0.367E+02 -.361E+02 -.345E+02   -.360E+02 0.359E+02 0.339E+02   -.766E+00 0.138E+00 0.606E+00   -.551E-05 0.213E-03 0.332E-03
   0.322E+02 -.377E+02 0.305E+02   -.310E+02 0.381E+02 -.302E+02   -.115E+01 -.470E+00 -.291E+00   -.790E-04 0.254E-03 -.271E-03
   -.321E+02 0.275E+02 -.144E+02   0.309E+02 -.280E+02 0.148E+02   0.123E+01 0.434E+00 -.380E+00   -.175E-03 -.168E-03 0.109E-03
   -.615E+01 0.491E+02 -.609E-01   0.433E+01 -.508E+02 -.267E+00   0.183E+01 0.167E+01 0.330E+00   -.419E-03 -.331E-03 0.504E-04
   -.307E+02 0.287E+02 0.197E+02   0.295E+02 -.293E+02 -.193E+02   0.124E+01 0.558E+00 -.408E+00   -.168E-03 -.152E-03 -.215E-04
   0.211E-04 0.154E-03 -.632E+02   -.151E-04 -.167E-03 0.701E+02   -.830E-05 0.113E-04 -.694E+01   0.366E-06 0.177E-05 0.568E-04
   -.102E-04 0.133E-03 -.728E+02   0.180E-04 -.148E-03 0.807E+02   -.966E-05 0.133E-04 -.785E+01   0.305E-06 0.532E-06 0.614E-04
   -.111E-03 -.165E-04 -.759E+02   0.135E-03 0.775E-05 0.837E+02   -.263E-04 0.693E-05 -.783E+01   0.315E-06 0.117E-05 -.224E-04
   0.145E-04 -.135E-03 -.650E+02   -.128E-04 0.151E-03 0.728E+02   -.138E-05 -.188E-04 -.787E+01   0.246E-06 0.797E-06 0.735E-05
 -----------------------------------------------------------------------------------------------
   -.698E-03 0.218E-04 -.933E+02   0.395E-12 0.228E-12 -.369E-12   0.757E-03 0.133E-03 0.933E+02   -.138E-04 -.521E-04 -.335E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85084      0.69471      0.41774         0.004853     -0.001695     -0.004338
      2.96206      0.68128      7.32118         0.015195      0.008886     -0.002391
      2.89985      0.70185     14.23378         0.002591     -0.002979     -0.002859
      1.85689      7.53731      6.37726        -0.012478      0.003383      0.006712
      2.08278      7.58709     13.28699        -0.005374      0.005495      0.008601
      1.89485      7.55831     20.19883        -0.010812      0.001155      0.002394
      7.52510      2.12154      0.41774        -0.000957      0.005071     -0.004293
      7.48112      2.22457      7.32119        -0.015292      0.008729     -0.002392
      7.49443      2.16041     14.23379         0.001235      0.003765     -0.002862
     -2.67988      6.11188      6.37725         0.003364     -0.012565      0.006720
     -2.83593      6.28260     13.28699        -0.002070     -0.007373      0.008611
     -2.71704      6.13425     20.19883         0.004392     -0.009955      0.002395
      3.95229      5.45616      0.41774        -0.003899     -0.003373     -0.004307
      3.88505      5.36656      7.32119         0.000093     -0.017610     -0.002387
      3.93398      5.41015     14.23378        -0.003893     -0.000840     -0.002821
      0.82298      2.89563      6.37726         0.009189      0.009153      0.006730
      0.75315      2.67512     13.28699         0.007383      0.001860      0.008659
      0.82218      2.85226     20.19883         0.006426      0.008791      0.002396
      1.93328      7.58778      3.87442         0.004819      0.007359      0.002792
      2.13772      7.62446     10.82390         0.005023      0.008689      0.006108
      1.92814      7.57913     17.69672        -0.001664      0.002567     -0.002650
      2.87860      0.70905      2.92088         0.009441     -0.000500      0.001900
      2.99845      0.72036      9.84123        -0.004395     -0.000476     -0.003238
      2.90569      0.69842     16.73974         0.014898      0.002868      0.001345
     -2.76178      6.15280      3.87442        -0.008720      0.000482      0.002828
     -2.89574      6.31149     10.82390        -0.010033      0.000016      0.006092
     -2.75171      6.15267     17.69672        -0.001387     -0.002734     -0.002637
      7.49880      2.13841      2.92088        -0.004268      0.008446      0.001875
      7.42907      2.23657      9.84123         0.002616     -0.003566     -0.003237
      7.49447      2.16719     16.73974        -0.009931      0.011483      0.001336
      0.82849      2.80424      3.87442         0.003918     -0.007813      0.002793
      0.75803      2.60888     10.82390         0.004966     -0.008735      0.006020
      0.82357      2.81301     17.69672         0.003041      0.000171     -0.002647
      3.95083      5.42496      2.92088        -0.005201     -0.007946      0.001832
      3.90070      5.31547      9.84124         0.001755      0.004054     -0.003274
      3.92808      5.40680     16.73974        -0.004958     -0.014342      0.001364
     -0.84701      4.02723      1.65920        -0.000839     -0.000012     -0.000158
     -0.89467      4.09875      8.60251        -0.001084      0.000658     -0.002596
     -0.86332      4.05603     15.47240        -0.000657      0.002419      0.001615
      5.62467      4.24665      5.12047         0.005596     -0.005873      0.002413
      5.57638      4.31496     12.05476         0.001521      0.000205      0.002722
      5.62150      4.24792     18.94340         0.002369     -0.002392     -0.001679
      1.71190      5.52526      1.65920         0.000411     -0.000728     -0.000164
      1.67379      5.44821      8.60252        -0.000038     -0.001209     -0.002629
      1.69512      5.49674     15.47240        -0.001771     -0.001786      0.001628
      3.06212      2.74778      5.12047         0.002350      0.007747      0.002402
      3.02710      2.67181     12.05476        -0.000976      0.001188      0.002720
      3.06260      2.74441     18.94340         0.000874      0.003256     -0.001684
     -0.86488      6.99233      1.65920         0.000405      0.000713     -0.000160
     -0.77912      6.99784      8.60251         0.001114      0.000636     -0.002595
     -0.83179      6.99206     15.47240         0.002428     -0.000614      0.001618
      5.64144      1.27798      5.12048        -0.007861     -0.001813      0.002406
      5.72475      1.28565     12.05476        -0.000582     -0.001368      0.002717
      5.64412      1.28008     18.94340        -0.003235     -0.000877     -0.001681
      5.01962      1.03241      1.64661         0.006917     -0.006253      0.000096
      5.11593      1.04087      8.56452         0.007213     -0.003993      0.011769
      5.05258      1.03303     15.47826         0.008928     -0.007966     -0.005562
     -0.25754      7.24138      5.06761        -0.003946      0.001663     -0.008199
     -0.07546      7.22988     12.02247        -0.005791      0.003341     -0.003564
     -0.24316      7.24021     18.92123        -0.006388      0.005272     -0.001180
      6.14825      3.83091      1.64661         0.001892      0.009161      0.000095
      6.09277      3.91010      8.56451        -0.000134      0.008233      0.011766
      6.13124      3.85914     15.47826         0.002427      0.011713     -0.005559
     -1.36638      4.42869      5.06761         0.000621     -0.004286     -0.008201
     -1.44745      4.59212     12.02248         0.000013     -0.006694     -0.003561
     -1.37255      4.44173     18.92123        -0.001378     -0.008166     -0.001180
      3.16037      3.40909      1.64661        -0.008883     -0.002968      0.000088
      3.11953      3.32144      8.56451        -0.007070     -0.004253      0.011758
      3.14442      3.38024     15.47826        -0.011369     -0.003769     -0.005560
      1.62392      4.87475      5.06761         0.003381      0.002544     -0.008198
      1.52291      4.72283     12.02248         0.005778      0.003264     -0.003561
      1.61570      4.86288     18.92122         0.007757      0.002892     -0.001181
      0.00000      0.00000      1.89043         0.000001      0.000001      0.000989
      4.77608      8.27241      8.33378         0.000002      0.000008     -0.021166
      4.77608      8.27240     15.83358        -0.000000     -0.000001      0.004261
      9.55215      0.00001      5.42398         0.000001      0.000002      0.005592
      9.55216      0.00000     19.15469        -0.000002     -0.000004      0.010646
      1.19885      2.07309      1.67970        -0.005410     -0.001329      0.000742
      1.13425      1.87753      8.50017        -0.009420     -0.001241     -0.001846
      1.19677      2.02691     15.51832        -0.006935     -0.001959      0.001769
      3.58732      6.23060      5.14238         0.007982      0.002796      0.001135
      3.49091      5.92922     11.99079        -0.002852      0.000339     -0.000489
      3.57557      6.19316     18.95807         0.005242      0.000274     -0.001056
      7.15738      0.00169      1.67970         0.003849     -0.004018      0.000744
      7.35904      0.04352      8.50017         0.005782     -0.007554     -0.001836
      7.19841      0.02297     15.51832         0.005180     -0.005019      0.001764
     -2.41344      8.26383      5.14238        -0.006426      0.005500      0.001142
      2.67185      0.05860     11.99079         0.001120     -0.002638     -0.000490
     -2.37515      8.27237     18.95807        -0.002853      0.004392     -0.001053
      5.97200      6.19763      1.67970         0.001550      0.005339      0.000755
      5.83494      6.35136      8.50017         0.003645      0.008771     -0.001836
      5.93306      6.22251     15.51832         0.001766      0.006997      0.001762
     -1.17389      2.05041      5.14238        -0.001570     -0.008340      0.001142
      8.16548      2.28458     11.99079         0.001709      0.002286     -0.000496
     -1.20042      2.07929     18.95807        -0.002389     -0.004672     -0.001056
      0.00000      5.51494      6.83426         0.000009      0.000013     -0.000112
      0.00000      5.51494     13.78429         0.000007      0.000005      0.003376
      0.00000      5.51494     20.69459        -0.000004     -0.000005      0.003741
      4.77608      2.75746      6.82086         0.000007      0.000008     -0.001109
      4.77607      2.75747     13.77278        -0.000003      0.000008      0.001374
      4.77608      2.75747     20.67955         0.000006      0.000004      0.001968
      4.77608      2.75747      3.41666         0.000007      0.000013      0.005876
      4.77608      2.75748     10.23092        -0.000011     -0.000014     -0.002238
      4.77608      2.75747     17.24742         0.000007     -0.000001      0.004076
      0.00000      5.51494      3.38131         0.000001     -0.000001     -0.001354
     -0.00001      5.51493     10.22354         0.000007      0.000007     -0.006464
     -0.00000      5.51495     17.21688        -0.000015     -0.000043      0.001002
      3.66597      0.25061      1.66799         0.007039     -0.003769     -0.000020
      3.77230      0.25480      8.56817         0.006223      0.001987     -0.000281
      3.70129      0.24955     15.48874         0.007896     -0.001393      0.000517
      1.09682      8.01772      5.11426        -0.007739      0.004097     -0.000797
      1.27270      8.03755     12.03864        -0.007717      0.008502      0.001528
      1.11040      8.02103     18.94506        -0.007293      0.004605     -0.001097
      7.50214      3.04951      1.66799        -0.000173      0.007926     -0.000037
      7.44534      3.13951      8.56817        -0.004901      0.004410     -0.000283
      7.48540      3.08063     15.48874        -0.002790      0.007509      0.000518
     -2.71588      5.21343      5.11426         0.000066     -0.008768     -0.000824
     -2.82099      5.35582     12.03864        -0.003572     -0.011007      0.001526
     -2.72554      5.22354     18.94506        -0.000339     -0.008604     -0.001107
      3.16013      4.97229      1.66799        -0.006734     -0.004084      0.000029
      3.11059      4.87809      8.56817        -0.001311     -0.006357     -0.000241
      3.14155      4.94223     15.48874        -0.005068     -0.006114      0.000446
      1.61906      3.31367      5.11426         0.007486      0.004698     -0.000802
      1.54829      3.15145     12.03864         0.011452      0.002617      0.001530
      1.61513      3.30025     18.94506         0.007633      0.004028     -0.001093
      9.55215      0.00000      6.43400        -0.000002     -0.000000     -0.002700
      4.77608      8.27241     20.13417        -0.000002     -0.000002     -0.014318
      0.00000      0.00000      2.87029        -0.000002     -0.000001     -0.014199
     -4.77608      8.27241     16.81311         0.000000     -0.000003     -0.009684
 -----------------------------------------------------------------------------------
    total drift:                                0.000045      0.000102     -0.004593


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09584239 eV

  energy  without entropy=     -918.09584239  energy(sigma->0) =     -918.09584239
 
 d Force = 0.2616259E-03[ 0.179E-03, 0.344E-03]  d Energy = 0.2612682E-03 0.358E-06
 d Force = 0.1657412E+01[ 0.166E+01, 0.166E+01]  d Ewald  = 0.1657415E+01-0.300E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.69515     -0.00128      0.00006
     -0.00128    -42.69682     -0.00002
      0.00006     -0.00002    -45.65515
  FORCES: max atom, RMS     0.021166    0.008906
  FORCE total and by dimension    0.101157    0.021166
  Stress total and by dimension   75.698663   45.655154
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.197E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9324
 eigenvalue spectrum of G is  1.0569  0.8078


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60722.59 KBytes
  max/ min on nodes  :       5675.37       4737.88

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.90: real time    8.95


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.77: real time    1.78
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    1.86

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.1204764E-03  (-0.9909025E-03)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1206300 magnetization 

 Broyden mixing:
  rms(total) = 0.24318E-02    rms(broyden)= 0.24228E-02
  rms(prec ) = 0.24670E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.57502805
  -Hartree energ DENC   =    -17844.87666047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31318352
  PAW double counting   =    101286.36338935  -101279.65215264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.20095396
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09596296 eV

  energy without entropy =     -918.09596296  energy(sigma->0) =     -918.09596296


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




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4157
 total energy-change (2. order) :-0.2421519E-04  (-0.2746195E-04)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1205925 magnetization 

 Broyden mixing:
  rms(total) = 0.10026E-02    rms(broyden)= 0.99966E-03
  rms(prec ) = 0.10506E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9947
  0.9947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.57502805
  -Hartree energ DENC   =    -17844.90190428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31525170
  PAW double counting   =    101286.40836880  -101279.69716572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17776892
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09598718 eV

  energy without entropy =     -918.09598718  energy(sigma->0) =     -918.09598718


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




----------------------------------------- Iteration    4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) : 0.2839544E-05  (-0.9174702E-06)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1205911 magnetization 

 Broyden mixing:
  rms(total) = 0.58915E-03    rms(broyden)= 0.58871E-03
  rms(prec ) = 0.61903E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5312
  1.0206  2.0418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.57502805
  -Hartree energ DENC   =    -17844.90393704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31558391
  PAW double counting   =    101286.61194697  -101279.90093473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17587468
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09598434 eV

  energy without entropy =     -918.09598434  energy(sigma->0) =     -918.09598434


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.19

 eigenvalue-minimisations  :  3782
 total energy-change (2. order) : 0.5322072E-06  (-0.4774654E-06)
 number of electron     856.0000022 magnetization 
 augmentation part      122.1205911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.57502805
  -Hartree energ DENC   =    -17844.90070293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31550410
  PAW double counting   =    101286.84821064  -101280.13741516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.17881169
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09598381 eV

  energy without entropy =     -918.09598381  energy(sigma->0) =     -918.09598381


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4703       2 -71.2887       3 -71.8339       4 -71.2098       5 -71.9493
       6 -71.5604       7 -71.4703       8 -71.2888       9 -71.8339      10 -71.2098
      11 -71.9493      12 -71.5604      13 -71.4703      14 -71.2887      15 -71.8339
      16 -71.2098      17 -71.9493      18 -71.5604      19 -71.2945      20 -71.8525
      21 -71.6499      22 -71.3627      23 -71.4555      24 -71.7485      25 -71.2945
      26 -71.8526      27 -71.6499      28 -71.3627      29 -71.4555      30 -71.7485
      31 -71.2945      32 -71.8525      33 -71.6499      34 -71.3627      35 -71.4555
      36 -71.7485      37 -71.6600      38 -71.5611      39 -72.0238      40 -71.4944
      41 -72.1961      42 -71.8468      43 -71.6600      44 -71.5611      45 -72.0238
      46 -71.4944      47 -72.1961      48 -71.8468      49 -71.6600      50 -71.5611
      51 -72.0238      52 -71.4944      53 -72.1961      54 -71.8468      55 -71.6429
      56 -71.4506      57 -71.9930      58 -71.4551      59 -72.2905      60 -71.8250
      61 -71.6429      62 -71.4506      63 -71.9930      64 -71.4551      65 -72.2905
      66 -71.8250      67 -71.6429      68 -71.4506      69 -71.9930      70 -71.4551
      71 -72.2905      72 -71.8250      73 -71.0991      74 -68.7489      75 -71.4066
      76 -70.4274      77 -71.3046      78 -44.5275      79 -43.9141      80 -44.8429
      81 -44.3387      82 -45.3396      83 -44.7247      84 -44.5275      85 -43.9141
      86 -44.8429      87 -44.3386      88 -45.3396      89 -44.7247      90 -44.5275
      91 -43.9141      92 -44.8429      93 -44.3386      94 -45.3396      95 -44.7247
      96 -44.6641      97 -45.3510      98 -44.9288      99 -44.5831     100 -45.2813
     101 -44.8867     102 -44.7662     103 -44.9631     104 -45.0987     105 -44.6546
     106 -44.9980     107 -45.0447     108 -86.4806     109 -86.3772     110 -86.8393
     111 -86.3107     112 -87.0134     113 -86.6666     114 -86.4806     115 -86.3772
     116 -86.8393     117 -86.3107     118 -87.0134     119 -86.6666     120 -86.4806
     121 -86.3772     122 -86.8393     123 -86.3107     124 -87.0134     125 -86.6666
     126 -34.2642     127 -36.0102     128 -35.7944     129 -36.0654
 
 
 
 E-fermi :   3.3307     XC(G=0):  -9.9341     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4728      2.00000
      2     -36.4702      2.00000
      3     -36.4702      2.00000
      4     -36.4670      2.00000
      5     -36.3977      2.00000
      6     -36.2134      2.00000
      7     -36.1633      2.00000
      8     -36.1273      2.00000
      9     -36.0803      2.00000
     10     -36.0427      2.00000
     11     -36.0047      2.00000
     12     -35.9733      2.00000
     13     -35.9699      2.00000
     14     -35.9699      2.00000
     15     -35.8796      2.00000
     16     -35.8518      2.00000
     17     -35.8492      2.00000
     18     -35.8492      2.00000
     19     -35.7830      2.00000
     20     -35.7690      2.00000
     21     -35.7021      2.00000
     22     -35.6553      2.00000
     23     -35.6526      2.00000
     24     -35.6526      2.00000
     25     -35.4645      2.00000
     26     -35.4613      2.00000
     27     -35.4613      2.00000
     28     -35.0624      2.00000
     29     -35.0540      2.00000
     30     -35.0540      2.00000
     31     -18.6818      2.00000
     32     -18.6818      2.00000
     33     -18.6692      2.00000
     34     -18.5687      2.00000
     35     -18.5083      2.00000
     36     -18.5083      2.00000
     37     -18.3757      2.00000
     38     -18.3135      2.00000
     39     -18.3135      2.00000
     40     -18.1920      2.00000
     41     -18.1786      2.00000
     42     -18.1290      2.00000
     43     -18.1289      2.00000
     44     -18.1033      2.00000
     45     -18.1033      2.00000
     46     -18.0151      2.00000
     47     -17.9346      2.00000
     48     -17.9346      2.00000
     49     -17.8535      2.00000
     50     -17.7705      2.00000
     51     -17.7597      2.00000
     52     -17.7597      2.00000
     53     -17.6720      2.00000
     54     -17.6111      2.00000
     55     -17.6056      2.00000
     56     -17.6056      2.00000
     57     -17.5337      2.00000
     58     -17.5337      2.00000
     59     -17.5164      2.00000
     60     -17.4911      2.00000
     61     -17.4911      2.00000
     62     -17.4474      2.00000
     63     -17.4296      2.00000
     64     -17.3881      2.00000
     65     -17.3881      2.00000
     66     -17.3560      2.00000
     67     -17.3339      2.00000
     68     -17.3268      2.00000
     69     -17.3268      2.00000
     70     -17.2738      2.00000
     71     -17.2738      2.00000
     72     -17.2692      2.00000
     73     -17.2586      2.00000
     74     -17.2586      2.00000
     75     -17.2050      2.00000
     76     -17.2050      2.00000
     77     -17.2004      2.00000
     78     -17.1833      2.00000
     79     -17.1486      2.00000
     80     -17.1486      2.00000
     81     -17.1179      2.00000
     82     -17.1157      2.00000
     83     -17.1157      2.00000
     84     -17.0976      2.00000
     85     -17.0841      2.00000
     86     -17.0841      2.00000
     87     -17.0678      2.00000
     88     -17.0667      2.00000
     89     -17.0667      2.00000
     90     -17.0385      2.00000
     91     -17.0385      2.00000
     92     -17.0218      2.00000
     93     -17.0090      2.00000
     94     -16.9971      2.00000
     95     -16.9971      2.00000
     96     -16.9713      2.00000
     97     -16.9516      2.00000
     98     -16.9516      2.00000
     99     -16.9269      2.00000
    100     -16.9211      2.00000
    101     -16.9211      2.00000
    102     -16.8948      2.00000
    103     -16.8948      2.00000
    104     -16.8688      2.00000
    105     -16.8688      2.00000
    106     -16.8607      2.00000
    107     -16.8159      2.00000
    108     -16.8159      2.00000
    109     -16.8121      2.00000
    110     -16.7850      2.00000
    111     -16.7850      2.00000
    112     -16.7783      2.00000
    113     -16.7647      2.00000
    114     -16.7647      2.00000
    115     -16.7637      2.00000
    116     -16.7307      2.00000
    117     -16.7041      2.00000
    118     -16.7041      2.00000
    119     -16.6606      2.00000
    120     -16.6240      2.00000
    121     -16.6240      2.00000
    122     -16.5880      2.00000
    123     -16.5880      2.00000
    124     -16.5545      2.00000
    125     -16.5516      2.00000
    126     -16.5516      2.00000
    127     -16.4918      2.00000
    128     -16.4059      2.00000
    129     -16.4059      2.00000
    130     -16.3845      2.00000
    131     -16.2853      2.00000
    132     -16.2853      2.00000
    133     -16.2613      2.00000
    134     -16.2496      2.00000
    135     -16.2496      2.00000
    136     -16.2017      2.00000
    137     -16.0675      2.00000
    138     -16.0675      2.00000
    139     -15.8415      2.00000
    140     -15.8274      2.00000
    141     -15.8274      2.00000
    142     -15.7211      2.00000
    143     -15.7211      2.00000
    144     -15.6854      2.00000
    145     -15.6155      2.00000
    146     -15.6111      2.00000
    147     -15.6111      2.00000
    148     -15.5246      2.00000
    149     -15.5246      2.00000
    150     -15.4967      2.00000
    151     -15.4572      2.00000
    152     -15.4509      2.00000
    153     -15.4509      2.00000
    154     -15.4428      2.00000
    155     -15.4342      2.00000
    156     -15.4342      2.00000
    157     -15.4304      2.00000
    158     -15.4017      2.00000
    159     -15.4017      2.00000
    160     -15.3034      2.00000
    161     -15.3034      2.00000
    162     -15.2809      2.00000
    163     -15.2705      2.00000
    164     -15.2455      2.00000
    165     -15.2454      2.00000
    166     -15.2267      2.00000
    167     -15.2150      2.00000
    168     -15.2150      2.00000
    169     -15.1620      2.00000
    170     -15.1620      2.00000
    171     -15.1479      2.00000
    172     -15.1162      2.00000
    173     -15.1162      2.00000
    174     -15.0966      2.00000
    175     -15.0628      2.00000
    176     -15.0628      2.00000
    177     -15.0512      2.00000
    178     -15.0311      2.00000
    179     -15.0311      2.00000
    180     -15.0156      2.00000
    181     -14.9753      2.00000
    182     -14.9753      2.00000
    183     -14.9694      2.00000
    184     -14.9590      2.00000
    185     -14.9275      2.00000
    186     -14.9275      2.00000
    187     -14.9212      2.00000
    188     -14.8756      2.00000
    189     -14.8756      2.00000
    190     -14.8633      2.00000
    191     -14.8237      2.00000
    192     -14.7967      2.00000
    193     -14.7967      2.00000
    194     -14.7944      2.00000
    195     -14.6643      2.00000
    196     -13.9019      2.00000
    197     -10.8680      2.00000
    198      -5.6185      2.00000
    199      -5.3632      2.00000
    200      -5.3395      2.00000
    201      -5.3395      2.00000
    202      -5.1857      2.00000
    203      -5.1730      2.00000
    204      -5.1730      2.00000
    205      -5.0152      2.00000
    206      -5.0009      2.00000
    207      -5.0009      2.00000
    208      -4.9044      2.00000
    209      -4.8198      2.00000
    210      -4.8198      2.00000
    211      -4.7261      2.00000
    212      -4.7261      2.00000
    213      -4.7003      2.00000
    214      -4.6266      2.00000
    215      -4.6266      2.00000
    216      -3.4152      2.00000
    217      -3.4152      2.00000
    218      -3.4047      2.00000
    219      -3.3023      2.00000
    220      -3.3023      2.00000
    221      -3.2899      2.00000
    222      -3.2354      2.00000
    223      -3.1442      2.00000
    224      -3.1370      2.00000
    225      -3.1370      2.00000
    226      -3.0947      2.00000
    227      -3.0299      2.00000
    228      -3.0299      2.00000
    229      -3.0111      2.00000
    230      -2.9841      2.00000
    231      -2.9841      2.00000
    232      -2.9366      2.00000
    233      -2.9366      2.00000
    234      -2.9254      2.00000
    235      -2.8884      2.00000
    236      -2.8767      2.00000
    237      -2.8548      2.00000
    238      -2.8548      2.00000
    239      -2.8420      2.00000
    240      -2.8420      2.00000
    241      -2.7931      2.00000
    242      -2.7854      2.00000
    243      -2.7854      2.00000
    244      -2.7542      2.00000
    245      -2.7301      2.00000
    246      -2.7301      2.00000
    247      -2.6719      2.00000
    248      -2.6719      2.00000
    249      -2.6719      2.00000
    250      -2.6416      2.00000
    251      -2.6069      2.00000
    252      -2.6069      2.00000
    253      -2.6003      2.00000
    254      -2.5177      2.00000
    255      -2.5177      2.00000
    256      -2.5167      2.00000
    257      -2.4831      2.00000
    258      -2.4558      2.00000
    259      -2.4558      2.00000
    260      -2.4335      2.00000
    261      -2.4249      2.00000
    262      -2.4249      2.00000
    263      -2.3626      2.00000
    264      -2.3298      2.00000
    265      -2.3298      2.00000
    266      -2.3033      2.00000
    267      -2.2495      2.00000
    268      -2.2495      2.00000
    269      -2.2166      2.00000
    270      -2.1968      2.00000
    271      -2.1968      2.00000
    272      -1.9885      2.00000
    273      -1.5149      2.00000
    274      -1.4792      2.00000
    275      -1.3242      2.00000
    276      -1.2738      2.00000
    277      -1.2397      2.00000
    278      -1.2397      2.00000
    279      -1.1237      2.00000
    280      -1.0411      2.00000
    281      -1.0411      2.00000
    282      -1.0285      2.00000
    283      -0.9584      2.00000
    284      -0.9274      2.00000
    285      -0.8882      2.00000
    286      -0.8764      2.00000
    287      -0.8764      2.00000
    288      -0.8438      2.00000
    289      -0.8186      2.00000
    290      -0.8186      2.00000
    291      -0.7583      2.00000
    292      -0.7583      2.00000
    293      -0.7468      2.00000
    294      -0.7333      2.00000
    295      -0.7333      2.00000
    296      -0.7022      2.00000
    297      -0.7022      2.00000
    298      -0.6447      2.00000
    299      -0.6186      2.00000
    300      -0.6186      2.00000
    301      -0.6084      2.00000
    302      -0.5860      2.00000
    303      -0.5860      2.00000
    304      -0.5305      2.00000
    305      -0.5214      2.00000
    306      -0.5214      2.00000
    307      -0.5019      2.00000
    308      -0.5019      2.00000
    309      -0.4871      2.00000
    310      -0.4559      2.00000
    311      -0.4086      2.00000
    312      -0.4086      2.00000
    313      -0.3986      2.00000
    314      -0.3621      2.00000
    315      -0.3621      2.00000
    316      -0.3398      2.00000
    317      -0.3398      2.00000
    318      -0.3043      2.00000
    319      -0.3043      2.00000
    320      -0.2699      2.00000
    321      -0.2699      2.00000
    322      -0.2669      2.00000
    323      -0.2386      2.00000
    324      -0.1962      2.00000
    325      -0.1962      2.00000
    326      -0.1739      2.00000
    327      -0.1739      2.00000
    328      -0.1282      2.00000
    329      -0.1282      2.00000
    330      -0.1138      2.00000
    331      -0.0853      2.00000
    332      -0.0853      2.00000
    333      -0.0548      2.00000
    334      -0.0378      2.00000
    335      -0.0378      2.00000
    336      -0.0140      2.00000
    337       0.0247      2.00000
    338       0.0247      2.00000
    339       0.0518      2.00000
    340       0.0663      2.00000
    341       0.0663      2.00000
    342       0.0958      2.00000
    343       0.1665      2.00000
    344       0.1665      2.00000
    345       0.1771      2.00000
    346       0.1954      2.00000
    347       0.1960      2.00000
    348       0.1960      2.00000
    349       0.2073      2.00000
    350       0.2925      2.00000
    351       0.2925      2.00000
    352       0.3331      2.00000
    353       0.3331      2.00000
    354       0.3471      2.00000
    355       0.3601      2.00000
    356       0.4109      2.00000
    357       0.4109      2.00000
    358       0.4929      2.00000
    359       0.4929      2.00000
    360       0.5502      2.00000
    361       0.6353      2.00000
    362       0.6537      2.00000
    363       0.6537      2.00000
    364       0.6818      2.00000
    365       0.6818      2.00000
    366       0.7092      2.00000
    367       0.8084      2.00000
    368       0.8084      2.00000
    369       0.8521      2.00000
    370       0.8521      2.00000
    371       0.9076      2.00000
    372       0.9342      2.00000
    373       0.9342      2.00000
    374       0.9689      2.00000
    375       0.9848      2.00000
    376       0.9848      2.00000
    377       1.0215      2.00000
    378       1.0215      2.00000
    379       1.0219      2.00000
    380       1.0415      2.00000
    381       1.0415      2.00000
    382       1.1110      2.00000
    383       1.1794      2.00000
    384       1.1794      2.00000
    385       1.1819      2.00000
    386       1.2236      2.00000
    387       1.2309      2.00000
    388       1.2309      2.00000
    389       1.2792      2.00000
    390       1.2792      2.00000
    391       1.2872      2.00000
    392       1.3184      2.00000
    393       1.3184      2.00000
    394       1.3667      2.00000
    395       1.3667      2.00000
    396       1.3841      2.00000
    397       1.4012      2.00000
    398       1.4012      2.00000
    399       1.4058      2.00000
    400       1.4321      2.00000
    401       1.4321      2.00000
    402       1.4355      2.00000
    403       1.4781      2.00000
    404       1.4781      2.00000
    405       1.4802      2.00000
    406       1.5143      2.00000
    407       1.5143      2.00000
    408       1.5395      2.00000
    409       1.5833      2.00000
    410       1.5833      2.00000
    411       1.6077      2.00000
    412       1.6077      2.00000
    413       1.6113      2.00000
    414       1.6556      2.00000
    415       1.6816      2.00000
    416       1.6816      2.00000
    417       1.7460      2.00000
    418       1.7460      2.00000
    419       1.7922      2.00000
    420       1.8589      2.00000
    421       1.9175      2.00000
    422       1.9175      2.00000
    423       1.9733      2.00000
    424       2.0074      2.00000
    425       2.0074      2.00000
    426       2.9686      2.00000
    427       2.9686      2.00000
    428       3.0578      2.00000
    429       6.2466      0.00000
    430       7.3108      0.00000
    431       7.8313      0.00000
    432       7.9551      0.00000
    433       7.9784      0.00000
    434       7.9784      0.00000
    435       8.0101      0.00000
    436       8.2504      0.00000
    437       8.3113      0.00000
    438       8.3113      0.00000
    439       8.3546      0.00000
    440       8.4394      0.00000
    441       8.4892      0.00000
    442       8.4924      0.00000
    443       8.4924      0.00000
    444       8.5225      0.00000
    445       8.5608      0.00000
    446       8.5608      0.00000
    447       8.6369      0.00000
    448       8.6369      0.00000
    449       8.6492      0.00000
    450       8.6862      0.00000
    451       8.6862      0.00000
    452       8.7060      0.00000
    453       8.7459      0.00000
    454       8.7459      0.00000
    455       8.7510      0.00000
    456       8.8077      0.00000
    457       8.8077      0.00000
    458       8.8133      0.00000
    459       8.8926      0.00000
    460       8.8926      0.00000
    461       8.9073      0.00000
    462       8.9436      0.00000
    463       8.9436      0.00000
    464       8.9448      0.00000
    465       9.0025      0.00000
    466       9.0025      0.00000
    467       9.0293      0.00000
    468       9.0772      0.00000
    469       9.0772      0.00000
    470       9.1061      0.00000
    471       9.1061      0.00000
    472       9.1726      0.00000
    473       9.1855      0.00000
    474       9.1855      0.00000
    475       9.1995      0.00000
    476       9.2187      0.00000
    477       9.2187      0.00000
    478       9.2402      0.00000
    479       9.2402      0.00000
    480       9.2936      0.00000
    481       9.3012      0.00000
    482       9.3012      0.00000
    483       9.3179      0.00000
    484       9.3270      0.00000
    485       9.3270      0.00000
    486       9.3643      0.00000
    487       9.3644      0.00000
    488       9.3906      0.00000
    489       9.3906      0.00000
    490       9.4272      0.00000
    491       9.4381      0.00000
    492       9.4382      0.00000
    493       9.4613      0.00000
    494       9.4615      0.00000
    495       9.4617      0.00000
    496       9.4950      0.00000
    497       9.4952      0.00000
    498       9.5227      0.00000
    499       9.5556      0.00000
    500       9.5562      0.00000
    501       9.5897      0.00000
    502       9.6149      0.00000
    503       9.6174      0.00000
    504       9.6539      0.00000
    505       9.6546      0.00000
    506       9.6679      0.00000
    507       9.6702      0.00000
    508       9.6722      0.00000
    509       9.7218      0.00000
    510       9.7246      0.00000
    511       9.7571      0.00000
    512       9.7642      0.00000
    513       9.7794      0.00000
    514       9.7889      0.00000
    515       9.8071      0.00000
    516       9.8260      0.00000
    517       9.8495      0.00000
    518       9.8573      0.00000
    519       9.8788      0.00000
    520       9.9121      0.00000
    521       9.9235      0.00000
    522       9.9538      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4725      2.00000
      2     -36.4706      2.00000
      3     -36.4703      2.00000
      4     -36.4669      2.00000
      5     -36.3977      2.00000
      6     -36.2134      2.00000
      7     -36.1633      2.00000
      8     -36.1273      2.00000
      9     -36.0803      2.00000
     10     -36.0427      2.00000
     11     -36.0047      2.00000
     12     -35.9733      2.00000
     13     -35.9699      2.00000
     14     -35.9699      2.00000
     15     -35.8796      2.00000
     16     -35.8519      2.00000
     17     -35.8492      2.00000
     18     -35.8492      2.00000
     19     -35.7830      2.00000
     20     -35.7690      2.00000
     21     -35.7021      2.00000
     22     -35.6553      2.00000
     23     -35.6525      2.00000
     24     -35.6525      2.00000
     25     -35.4645      2.00000
     26     -35.4613      2.00000
     27     -35.4613      2.00000
     28     -35.0624      2.00000
     29     -35.0540      2.00000
     30     -35.0540      2.00000
     31     -18.7372      2.00000
     32     -18.6677      2.00000
     33     -18.6149      2.00000
     34     -18.5877      2.00000
     35     -18.5124      2.00000
     36     -18.4813      2.00000
     37     -18.4048      2.00000
     38     -18.3229      2.00000
     39     -18.2804      2.00000
     40     -18.2186      2.00000
     41     -18.1797      2.00000
     42     -18.1368      2.00000
     43     -18.1203      2.00000
     44     -18.1020      2.00000
     45     -18.0878      2.00000
     46     -18.0504      2.00000
     47     -17.9620      2.00000
     48     -17.9012      2.00000
     49     -17.8298      2.00000
     50     -17.8131      2.00000
     51     -17.7535      2.00000
     52     -17.6850      2.00000
     53     -17.6638      2.00000
     54     -17.6022      2.00000
     55     -17.5908      2.00000
     56     -17.5785      2.00000
     57     -17.5672      2.00000
     58     -17.5530      2.00000
     59     -17.5192      2.00000
     60     -17.5036      2.00000
     61     -17.4596      2.00000
     62     -17.4530      2.00000
     63     -17.4282      2.00000
     64     -17.4074      2.00000
     65     -17.3758      2.00000
     66     -17.3487      2.00000
     67     -17.3331      2.00000
     68     -17.3183      2.00000
     69     -17.3088      2.00000
     70     -17.2872      2.00000
     71     -17.2741      2.00000
     72     -17.2687      2.00000
     73     -17.2597      2.00000
     74     -17.2432      2.00000
     75     -17.2326      2.00000
     76     -17.2256      2.00000
     77     -17.1878      2.00000
     78     -17.1745      2.00000
     79     -17.1541      2.00000
     80     -17.1466      2.00000
     81     -17.1391      2.00000
     82     -17.1232      2.00000
     83     -17.1151      2.00000
     84     -17.0985      2.00000
     85     -17.0890      2.00000
     86     -17.0800      2.00000
     87     -17.0727      2.00000
     88     -17.0653      2.00000
     89     -17.0589      2.00000
     90     -17.0515      2.00000
     91     -17.0395      2.00000
     92     -17.0223      2.00000
     93     -17.0127      2.00000
     94     -17.0024      2.00000
     95     -16.9867      2.00000
     96     -16.9782      2.00000
     97     -16.9586      2.00000
     98     -16.9498      2.00000
     99     -16.9302      2.00000
    100     -16.9255      2.00000
    101     -16.9079      2.00000
    102     -16.8958      2.00000
    103     -16.8829      2.00000
    104     -16.8787      2.00000
    105     -16.8720      2.00000
    106     -16.8553      2.00000
    107     -16.8452      2.00000
    108     -16.8282      2.00000
    109     -16.8215      2.00000
    110     -16.8021      2.00000
    111     -16.7806      2.00000
    112     -16.7729      2.00000
    113     -16.7622      2.00000
    114     -16.7545      2.00000
    115     -16.7374      2.00000
    116     -16.7186      2.00000
    117     -16.7120      2.00000
    118     -16.7032      2.00000
    119     -16.6796      2.00000
    120     -16.6394      2.00000
    121     -16.6228      2.00000
    122     -16.5977      2.00000
    123     -16.5739      2.00000
    124     -16.5704      2.00000
    125     -16.5499      2.00000
    126     -16.5202      2.00000
    127     -16.4767      2.00000
    128     -16.4257      2.00000
    129     -16.4156      2.00000
    130     -16.3850      2.00000
    131     -16.2918      2.00000
    132     -16.2846      2.00000
    133     -16.2722      2.00000
    134     -16.2648      2.00000
    135     -16.2389      2.00000
    136     -16.1815      2.00000
    137     -16.0711      2.00000
    138     -16.0322      2.00000
    139     -15.8507      2.00000
    140     -15.8308      2.00000
    141     -15.7829      2.00000
    142     -15.7287      2.00000
    143     -15.6909      2.00000
    144     -15.6732      2.00000
    145     -15.6515      2.00000
    146     -15.6291      2.00000
    147     -15.5984      2.00000
    148     -15.5475      2.00000
    149     -15.5250      2.00000
    150     -15.5058      2.00000
    151     -15.4926      2.00000
    152     -15.4612      2.00000
    153     -15.4495      2.00000
    154     -15.4445      2.00000
    155     -15.4234      2.00000
    156     -15.4216      2.00000
    157     -15.4161      2.00000
    158     -15.4005      2.00000
    159     -15.3831      2.00000
    160     -15.3149      2.00000
    161     -15.3010      2.00000
    162     -15.2968      2.00000
    163     -15.2749      2.00000
    164     -15.2555      2.00000
    165     -15.2381      2.00000
    166     -15.2331      2.00000
    167     -15.2079      2.00000
    168     -15.1937      2.00000
    169     -15.1764      2.00000
    170     -15.1646      2.00000
    171     -15.1367      2.00000
    172     -15.1300      2.00000
    173     -15.1142      2.00000
    174     -15.1052      2.00000
    175     -15.0819      2.00000
    176     -15.0614      2.00000
    177     -15.0485      2.00000
    178     -15.0272      2.00000
    179     -15.0176      2.00000
    180     -15.0161      2.00000
    181     -14.9964      2.00000
    182     -14.9732      2.00000
    183     -14.9568      2.00000
    184     -14.9530      2.00000
    185     -14.9448      2.00000
    186     -14.9227      2.00000
    187     -14.9118      2.00000
    188     -14.8788      2.00000
    189     -14.8588      2.00000
    190     -14.8581      2.00000
    191     -14.8326      2.00000
    192     -14.8019      2.00000
    193     -14.7924      2.00000
    194     -14.7761      2.00000
    195     -14.6576      2.00000
    196     -13.8960      2.00000
    197     -10.8661      2.00000
    198      -5.5059      2.00000
    199      -5.4254      2.00000
    200      -5.3548      2.00000
    201      -5.3052      2.00000
    202      -5.2079      2.00000
    203      -5.1835      2.00000
    204      -5.1278      2.00000
    205      -5.0316      2.00000
    206      -5.0121      2.00000
    207      -4.9555      2.00000
    208      -4.8826      2.00000
    209      -4.8560      2.00000
    210      -4.8341      2.00000
    211      -4.7583      2.00000
    212      -4.7351      2.00000
    213      -4.7132      2.00000
    214      -4.6411      2.00000
    215      -4.5796      2.00000
    216      -3.6537      2.00000
    217      -3.5557      2.00000
    218      -3.3891      2.00000
    219      -3.3580      2.00000
    220      -3.3096      2.00000
    221      -3.2579      2.00000
    222      -3.2060      2.00000
    223      -3.1745      2.00000
    224      -3.1693      2.00000
    225      -3.1165      2.00000
    226      -3.1083      2.00000
    227      -3.0816      2.00000
    228      -3.0664      2.00000
    229      -3.0471      2.00000
    230      -3.0089      2.00000
    231      -3.0068      2.00000
    232      -2.9800      2.00000
    233      -2.9706      2.00000
    234      -2.9329      2.00000
    235      -2.9262      2.00000
    236      -2.8977      2.00000
    237      -2.8841      2.00000
    238      -2.8503      2.00000
    239      -2.8149      2.00000
    240      -2.8099      2.00000
    241      -2.7870      2.00000
    242      -2.7843      2.00000
    243      -2.7648      2.00000
    244      -2.7399      2.00000
    245      -2.7361      2.00000
    246      -2.7082      2.00000
    247      -2.6886      2.00000
    248      -2.6488      2.00000
    249      -2.6367      2.00000
    250      -2.6217      2.00000
    251      -2.6133      2.00000
    252      -2.5772      2.00000
    253      -2.5661      2.00000
    254      -2.5612      2.00000
    255      -2.5169      2.00000
    256      -2.4975      2.00000
    257      -2.4796      2.00000
    258      -2.4599      2.00000
    259      -2.4388      2.00000
    260      -2.4241      2.00000
    261      -2.4050      2.00000
    262      -2.3922      2.00000
    263      -2.3509      2.00000
    264      -2.3013      2.00000
    265      -2.2687      2.00000
    266      -2.2589      2.00000
    267      -2.2093      2.00000
    268      -2.2046      2.00000
    269      -2.1404      2.00000
    270      -2.1309      2.00000
    271      -2.1152      2.00000
    272      -1.9775      2.00000
    273      -1.5094      2.00000
    274      -1.3689      2.00000
    275      -1.2799      2.00000
    276      -1.2126      2.00000
    277      -1.1847      2.00000
    278      -1.1668      2.00000
    279      -1.1526      2.00000
    280      -1.0474      2.00000
    281      -1.0044      2.00000
    282      -0.9878      2.00000
    283      -0.9581      2.00000
    284      -0.9367      2.00000
    285      -0.9042      2.00000
    286      -0.8742      2.00000
    287      -0.8516      2.00000
    288      -0.8343      2.00000
    289      -0.8175      2.00000
    290      -0.8053      2.00000
    291      -0.7869      2.00000
    292      -0.7727      2.00000
    293      -0.7604      2.00000
    294      -0.7511      2.00000
    295      -0.7154      2.00000
    296      -0.7005      2.00000
    297      -0.6883      2.00000
    298      -0.6502      2.00000
    299      -0.6391      2.00000
    300      -0.6120      2.00000
    301      -0.5972      2.00000
    302      -0.5745      2.00000
    303      -0.5614      2.00000
    304      -0.5374      2.00000
    305      -0.5250      2.00000
    306      -0.5164      2.00000
    307      -0.4916      2.00000
    308      -0.4770      2.00000
    309      -0.4517      2.00000
    310      -0.4451      2.00000
    311      -0.4305      2.00000
    312      -0.4144      2.00000
    313      -0.4131      2.00000
    314      -0.3801      2.00000
    315      -0.3637      2.00000
    316      -0.3575      2.00000
    317      -0.3401      2.00000
    318      -0.3324      2.00000
    319      -0.3114      2.00000
    320      -0.3083      2.00000
    321      -0.2871      2.00000
    322      -0.2480      2.00000
    323      -0.2402      2.00000
    324      -0.2197      2.00000
    325      -0.2135      2.00000
    326      -0.1960      2.00000
    327      -0.1865      2.00000
    328      -0.1804      2.00000
    329      -0.1519      2.00000
    330      -0.1344      2.00000
    331      -0.1160      2.00000
    332      -0.0934      2.00000
    333      -0.0829      2.00000
    334      -0.0671      2.00000
    335      -0.0518      2.00000
    336      -0.0449      2.00000
    337      -0.0111      2.00000
    338      -0.0005      2.00000
    339       0.0339      2.00000
    340       0.0499      2.00000
    341       0.0609      2.00000
    342       0.0921      2.00000
    343       0.1108      2.00000
    344       0.1383      2.00000
    345       0.1765      2.00000
    346       0.1825      2.00000
    347       0.2026      2.00000
    348       0.2216      2.00000
    349       0.2502      2.00000
    350       0.2855      2.00000
    351       0.3170      2.00000
    352       0.3299      2.00000
    353       0.3584      2.00000
    354       0.3862      2.00000
    355       0.4319      2.00000
    356       0.4480      2.00000
    357       0.4633      2.00000
    358       0.4980      2.00000
    359       0.5367      2.00000
    360       0.5966      2.00000
    361       0.6080      2.00000
    362       0.6263      2.00000
    363       0.6355      2.00000
    364       0.6808      2.00000
    365       0.6868      2.00000
    366       0.7273      2.00000
    367       0.7870      2.00000
    368       0.7974      2.00000
    369       0.8298      2.00000
    370       0.8771      2.00000
    371       0.9021      2.00000
    372       0.9464      2.00000
    373       0.9555      2.00000
    374       0.9610      2.00000
    375       0.9817      2.00000
    376       0.9916      2.00000
    377       1.0235      2.00000
    378       1.0334      2.00000
    379       1.0467      2.00000
    380       1.0736      2.00000
    381       1.1264      2.00000
    382       1.1360      2.00000
    383       1.1451      2.00000
    384       1.1563      2.00000
    385       1.1614      2.00000
    386       1.1863      2.00000
    387       1.1944      2.00000
    388       1.2022      2.00000
    389       1.2365      2.00000
    390       1.2603      2.00000
    391       1.2854      2.00000
    392       1.2997      2.00000
    393       1.3165      2.00000
    394       1.3381      2.00000
    395       1.3510      2.00000
    396       1.3678      2.00000
    397       1.3723      2.00000
    398       1.3958      2.00000
    399       1.4116      2.00000
    400       1.4178      2.00000
    401       1.4319      2.00000
    402       1.4490      2.00000
    403       1.4645      2.00000
    404       1.4766      2.00000
    405       1.4819      2.00000
    406       1.5141      2.00000
    407       1.5449      2.00000
    408       1.5597      2.00000
    409       1.5799      2.00000
    410       1.5892      2.00000
    411       1.6083      2.00000
    412       1.6284      2.00000
    413       1.6380      2.00000
    414       1.6598      2.00000
    415       1.7005      2.00000
    416       1.7143      2.00000
    417       1.7255      2.00000
    418       1.7521      2.00000
    419       1.7758      2.00000
    420       1.7789      2.00000
    421       1.8381      2.00000
    422       1.8934      2.00000
    423       1.9489      2.00000
    424       1.9692      2.00000
    425       2.0105      2.00000
    426       2.8829      2.00000
    427       2.9383      2.00000
    428       3.0655      2.00000
    429       6.5159      0.00000
    430       7.7058      0.00000
    431       7.7821      0.00000
    432       7.8791      0.00000
    433       7.9807      0.00000
    434       8.1071      0.00000
    435       8.1258      0.00000
    436       8.1858      0.00000
    437       8.2949      0.00000
    438       8.3293      0.00000
    439       8.3676      0.00000
    440       8.3808      0.00000
    441       8.4138      0.00000
    442       8.4535      0.00000
    443       8.4889      0.00000
    444       8.5271      0.00000
    445       8.5426      0.00000
    446       8.5871      0.00000
    447       8.5952      0.00000
    448       8.6469      0.00000
    449       8.6552      0.00000
    450       8.6652      0.00000
    451       8.7187      0.00000
    452       8.7417      0.00000
    453       8.7685      0.00000
    454       8.7870      0.00000
    455       8.8066      0.00000
    456       8.8119      0.00000
    457       8.8608      0.00000
    458       8.8694      0.00000
    459       8.8725      0.00000
    460       8.9024      0.00000
    461       8.9231      0.00000
    462       8.9356      0.00000
    463       8.9469      0.00000
    464       8.9811      0.00000
    465       9.0038      0.00000
    466       9.0096      0.00000
    467       9.0242      0.00000
    468       9.0511      0.00000
    469       9.0715      0.00000
    470       9.0944      0.00000
    471       9.1272      0.00000
    472       9.1415      0.00000
    473       9.1462      0.00000
    474       9.1622      0.00000
    475       9.1787      0.00000
    476       9.1939      0.00000
    477       9.2041      0.00000
    478       9.2145      0.00000
    479       9.2267      0.00000
    480       9.2416      0.00000
    481       9.2648      0.00000
    482       9.2793      0.00000
    483       9.2857      0.00000
    484       9.3014      0.00000
    485       9.3126      0.00000
    486       9.3243      0.00000
    487       9.3297      0.00000
    488       9.3569      0.00000
    489       9.3747      0.00000
    490       9.4058      0.00000
    491       9.4150      0.00000
    492       9.4374      0.00000
    493       9.4437      0.00000
    494       9.4521      0.00000
    495       9.4803      0.00000
    496       9.4866      0.00000
    497       9.4991      0.00000
    498       9.5098      0.00000
    499       9.5310      0.00000
    500       9.5430      0.00000
    501       9.5571      0.00000
    502       9.5713      0.00000
    503       9.5948      0.00000
    504       9.6008      0.00000
    505       9.6029      0.00000
    506       9.6329      0.00000
    507       9.6618      0.00000
    508       9.6721      0.00000
    509       9.6834      0.00000
    510       9.7239      0.00000
    511       9.7300      0.00000
    512       9.7405      0.00000
    513       9.7526      0.00000
    514       9.7632      0.00000
    515       9.7762      0.00000
    516       9.7928      0.00000
    517       9.8196      0.00000
    518       9.8303      0.00000
    519       9.8425      0.00000
    520       9.8951      0.00000
    521       9.9150      0.00000
    522       9.9387      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4725      2.00000
      2     -36.4706      2.00000
      3     -36.4703      2.00000
      4     -36.4669      2.00000
      5     -36.3977      2.00000
      6     -36.2134      2.00000
      7     -36.1633      2.00000
      8     -36.1273      2.00000
      9     -36.0803      2.00000
     10     -36.0427      2.00000
     11     -36.0047      2.00000
     12     -35.9733      2.00000
     13     -35.9699      2.00000
     14     -35.9699      2.00000
     15     -35.8796      2.00000
     16     -35.8519      2.00000
     17     -35.8492      2.00000
     18     -35.8492      2.00000
     19     -35.7830      2.00000
     20     -35.7690      2.00000
     21     -35.7021      2.00000
     22     -35.6553      2.00000
     23     -35.6525      2.00000
     24     -35.6525      2.00000
     25     -35.4645      2.00000
     26     -35.4613      2.00000
     27     -35.4613      2.00000
     28     -35.0624      2.00000
     29     -35.0540      2.00000
     30     -35.0540      2.00000
     31     -18.7372      2.00000
     32     -18.6677      2.00000
     33     -18.6149      2.00000
     34     -18.5877      2.00000
     35     -18.5124      2.00000
     36     -18.4813      2.00000
     37     -18.4048      2.00000
     38     -18.3229      2.00000
     39     -18.2804      2.00000
     40     -18.2186      2.00000
     41     -18.1797      2.00000
     42     -18.1368      2.00000
     43     -18.1203      2.00000
     44     -18.1020      2.00000
     45     -18.0878      2.00000
     46     -18.0504      2.00000
     47     -17.9620      2.00000
     48     -17.9012      2.00000
     49     -17.8298      2.00000
     50     -17.8131      2.00000
     51     -17.7535      2.00000
     52     -17.6850      2.00000
     53     -17.6638      2.00000
     54     -17.6022      2.00000
     55     -17.5908      2.00000
     56     -17.5785      2.00000
     57     -17.5672      2.00000
     58     -17.5530      2.00000
     59     -17.5192      2.00000
     60     -17.5036      2.00000
     61     -17.4596      2.00000
     62     -17.4530      2.00000
     63     -17.4282      2.00000
     64     -17.4074      2.00000
     65     -17.3758      2.00000
     66     -17.3487      2.00000
     67     -17.3332      2.00000
     68     -17.3183      2.00000
     69     -17.3088      2.00000
     70     -17.2872      2.00000
     71     -17.2741      2.00000
     72     -17.2687      2.00000
     73     -17.2597      2.00000
     74     -17.2432      2.00000
     75     -17.2326      2.00000
     76     -17.2256      2.00000
     77     -17.1879      2.00000
     78     -17.1745      2.00000
     79     -17.1541      2.00000
     80     -17.1466      2.00000
     81     -17.1391      2.00000
     82     -17.1232      2.00000
     83     -17.1151      2.00000
     84     -17.0985      2.00000
     85     -17.0890      2.00000
     86     -17.0800      2.00000
     87     -17.0727      2.00000
     88     -17.0653      2.00000
     89     -17.0589      2.00000
     90     -17.0515      2.00000
     91     -17.0395      2.00000
     92     -17.0223      2.00000
     93     -17.0127      2.00000
     94     -17.0024      2.00000
     95     -16.9867      2.00000
     96     -16.9782      2.00000
     97     -16.9586      2.00000
     98     -16.9498      2.00000
     99     -16.9302      2.00000
    100     -16.9255      2.00000
    101     -16.9079      2.00000
    102     -16.8958      2.00000
    103     -16.8829      2.00000
    104     -16.8787      2.00000
    105     -16.8720      2.00000
    106     -16.8553      2.00000
    107     -16.8452      2.00000
    108     -16.8282      2.00000
    109     -16.8215      2.00000
    110     -16.8021      2.00000
    111     -16.7806      2.00000
    112     -16.7729      2.00000
    113     -16.7622      2.00000
    114     -16.7545      2.00000
    115     -16.7374      2.00000
    116     -16.7186      2.00000
    117     -16.7120      2.00000
    118     -16.7032      2.00000
    119     -16.6796      2.00000
    120     -16.6394      2.00000
    121     -16.6228      2.00000
    122     -16.5977      2.00000
    123     -16.5739      2.00000
    124     -16.5704      2.00000
    125     -16.5499      2.00000
    126     -16.5202      2.00000
    127     -16.4767      2.00000
    128     -16.4258      2.00000
    129     -16.4156      2.00000
    130     -16.3850      2.00000
    131     -16.2918      2.00000
    132     -16.2846      2.00000
    133     -16.2722      2.00000
    134     -16.2648      2.00000
    135     -16.2389      2.00000
    136     -16.1815      2.00000
    137     -16.0711      2.00000
    138     -16.0322      2.00000
    139     -15.8507      2.00000
    140     -15.8308      2.00000
    141     -15.7829      2.00000
    142     -15.7287      2.00000
    143     -15.6909      2.00000
    144     -15.6732      2.00000
    145     -15.6515      2.00000
    146     -15.6291      2.00000
    147     -15.5984      2.00000
    148     -15.5475      2.00000
    149     -15.5250      2.00000
    150     -15.5058      2.00000
    151     -15.4926      2.00000
    152     -15.4612      2.00000
    153     -15.4495      2.00000
    154     -15.4445      2.00000
    155     -15.4233      2.00000
    156     -15.4216      2.00000
    157     -15.4161      2.00000
    158     -15.4005      2.00000
    159     -15.3831      2.00000
    160     -15.3149      2.00000
    161     -15.3010      2.00000
    162     -15.2968      2.00000
    163     -15.2749      2.00000
    164     -15.2555      2.00000
    165     -15.2381      2.00000
    166     -15.2331      2.00000
    167     -15.2079      2.00000
    168     -15.1937      2.00000
    169     -15.1764      2.00000
    170     -15.1646      2.00000
    171     -15.1367      2.00000
    172     -15.1300      2.00000
    173     -15.1142      2.00000
    174     -15.1052      2.00000
    175     -15.0819      2.00000
    176     -15.0614      2.00000
    177     -15.0485      2.00000
    178     -15.0272      2.00000
    179     -15.0176      2.00000
    180     -15.0161      2.00000
    181     -14.9964      2.00000
    182     -14.9732      2.00000
    183     -14.9568      2.00000
    184     -14.9530      2.00000
    185     -14.9448      2.00000
    186     -14.9227      2.00000
    187     -14.9118      2.00000
    188     -14.8788      2.00000
    189     -14.8588      2.00000
    190     -14.8581      2.00000
    191     -14.8326      2.00000
    192     -14.8019      2.00000
    193     -14.7924      2.00000
    194     -14.7761      2.00000
    195     -14.6576      2.00000
    196     -13.8960      2.00000
    197     -10.8661      2.00000
    198      -5.5059      2.00000
    199      -5.4254      2.00000
    200      -5.3548      2.00000
    201      -5.3052      2.00000
    202      -5.2079      2.00000
    203      -5.1835      2.00000
    204      -5.1278      2.00000
    205      -5.0316      2.00000
    206      -5.0121      2.00000
    207      -4.9555      2.00000
    208      -4.8826      2.00000
    209      -4.8560      2.00000
    210      -4.8341      2.00000
    211      -4.7583      2.00000
    212      -4.7351      2.00000
    213      -4.7132      2.00000
    214      -4.6411      2.00000
    215      -4.5796      2.00000
    216      -3.6537      2.00000
    217      -3.5557      2.00000
    218      -3.3891      2.00000
    219      -3.3580      2.00000
    220      -3.3096      2.00000
    221      -3.2579      2.00000
    222      -3.2060      2.00000
    223      -3.1745      2.00000
    224      -3.1693      2.00000
    225      -3.1165      2.00000
    226      -3.1083      2.00000
    227      -3.0816      2.00000
    228      -3.0664      2.00000
    229      -3.0471      2.00000
    230      -3.0089      2.00000
    231      -3.0068      2.00000
    232      -2.9800      2.00000
    233      -2.9706      2.00000
    234      -2.9329      2.00000
    235      -2.9262      2.00000
    236      -2.8977      2.00000
    237      -2.8841      2.00000
    238      -2.8503      2.00000
    239      -2.8149      2.00000
    240      -2.8099      2.00000
    241      -2.7870      2.00000
    242      -2.7843      2.00000
    243      -2.7648      2.00000
    244      -2.7399      2.00000
    245      -2.7361      2.00000
    246      -2.7082      2.00000
    247      -2.6886      2.00000
    248      -2.6488      2.00000
    249      -2.6367      2.00000
    250      -2.6217      2.00000
    251      -2.6133      2.00000
    252      -2.5772      2.00000
    253      -2.5661      2.00000
    254      -2.5612      2.00000
    255      -2.5169      2.00000
    256      -2.4975      2.00000
    257      -2.4796      2.00000
    258      -2.4599      2.00000
    259      -2.4388      2.00000
    260      -2.4241      2.00000
    261      -2.4050      2.00000
    262      -2.3922      2.00000
    263      -2.3509      2.00000
    264      -2.3013      2.00000
    265      -2.2687      2.00000
    266      -2.2589      2.00000
    267      -2.2093      2.00000
    268      -2.2046      2.00000
    269      -2.1404      2.00000
    270      -2.1309      2.00000
    271      -2.1152      2.00000
    272      -1.9775      2.00000
    273      -1.5094      2.00000
    274      -1.3689      2.00000
    275      -1.2799      2.00000
    276      -1.2126      2.00000
    277      -1.1847      2.00000
    278      -1.1668      2.00000
    279      -1.1526      2.00000
    280      -1.0474      2.00000
    281      -1.0044      2.00000
    282      -0.9878      2.00000
    283      -0.9581      2.00000
    284      -0.9367      2.00000
    285      -0.9042      2.00000
    286      -0.8742      2.00000
    287      -0.8516      2.00000
    288      -0.8343      2.00000
    289      -0.8175      2.00000
    290      -0.8053      2.00000
    291      -0.7869      2.00000
    292      -0.7727      2.00000
    293      -0.7604      2.00000
    294      -0.7511      2.00000
    295      -0.7154      2.00000
    296      -0.7005      2.00000
    297      -0.6883      2.00000
    298      -0.6502      2.00000
    299      -0.6391      2.00000
    300      -0.6120      2.00000
    301      -0.5972      2.00000
    302      -0.5745      2.00000
    303      -0.5614      2.00000
    304      -0.5374      2.00000
    305      -0.5250      2.00000
    306      -0.5164      2.00000
    307      -0.4916      2.00000
    308      -0.4770      2.00000
    309      -0.4517      2.00000
    310      -0.4451      2.00000
    311      -0.4305      2.00000
    312      -0.4144      2.00000
    313      -0.4131      2.00000
    314      -0.3801      2.00000
    315      -0.3637      2.00000
    316      -0.3575      2.00000
    317      -0.3401      2.00000
    318      -0.3324      2.00000
    319      -0.3114      2.00000
    320      -0.3083      2.00000
    321      -0.2871      2.00000
    322      -0.2480      2.00000
    323      -0.2402      2.00000
    324      -0.2197      2.00000
    325      -0.2135      2.00000
    326      -0.1960      2.00000
    327      -0.1865      2.00000
    328      -0.1804      2.00000
    329      -0.1519      2.00000
    330      -0.1344      2.00000
    331      -0.1160      2.00000
    332      -0.0934      2.00000
    333      -0.0829      2.00000
    334      -0.0671      2.00000
    335      -0.0518      2.00000
    336      -0.0449      2.00000
    337      -0.0111      2.00000
    338      -0.0005      2.00000
    339       0.0339      2.00000
    340       0.0499      2.00000
    341       0.0609      2.00000
    342       0.0921      2.00000
    343       0.1108      2.00000
    344       0.1383      2.00000
    345       0.1765      2.00000
    346       0.1825      2.00000
    347       0.2026      2.00000
    348       0.2216      2.00000
    349       0.2502      2.00000
    350       0.2855      2.00000
    351       0.3170      2.00000
    352       0.3299      2.00000
    353       0.3584      2.00000
    354       0.3862      2.00000
    355       0.4319      2.00000
    356       0.4480      2.00000
    357       0.4633      2.00000
    358       0.4980      2.00000
    359       0.5367      2.00000
    360       0.5966      2.00000
    361       0.6080      2.00000
    362       0.6263      2.00000
    363       0.6355      2.00000
    364       0.6808      2.00000
    365       0.6868      2.00000
    366       0.7273      2.00000
    367       0.7870      2.00000
    368       0.7974      2.00000
    369       0.8298      2.00000
    370       0.8771      2.00000
    371       0.9021      2.00000
    372       0.9464      2.00000
    373       0.9555      2.00000
    374       0.9610      2.00000
    375       0.9817      2.00000
    376       0.9916      2.00000
    377       1.0235      2.00000
    378       1.0334      2.00000
    379       1.0467      2.00000
    380       1.0736      2.00000
    381       1.1264      2.00000
    382       1.1360      2.00000
    383       1.1451      2.00000
    384       1.1563      2.00000
    385       1.1614      2.00000
    386       1.1863      2.00000
    387       1.1944      2.00000
    388       1.2022      2.00000
    389       1.2365      2.00000
    390       1.2603      2.00000
    391       1.2854      2.00000
    392       1.2997      2.00000
    393       1.3165      2.00000
    394       1.3381      2.00000
    395       1.3510      2.00000
    396       1.3678      2.00000
    397       1.3723      2.00000
    398       1.3958      2.00000
    399       1.4116      2.00000
    400       1.4178      2.00000
    401       1.4319      2.00000
    402       1.4490      2.00000
    403       1.4645      2.00000
    404       1.4766      2.00000
    405       1.4819      2.00000
    406       1.5141      2.00000
    407       1.5449      2.00000
    408       1.5597      2.00000
    409       1.5799      2.00000
    410       1.5892      2.00000
    411       1.6083      2.00000
    412       1.6284      2.00000
    413       1.6380      2.00000
    414       1.6598      2.00000
    415       1.7005      2.00000
    416       1.7143      2.00000
    417       1.7255      2.00000
    418       1.7521      2.00000
    419       1.7758      2.00000
    420       1.7789      2.00000
    421       1.8381      2.00000
    422       1.8934      2.00000
    423       1.9489      2.00000
    424       1.9692      2.00000
    425       2.0105      2.00000
    426       2.8829      2.00000
    427       2.9383      2.00000
    428       3.0655      2.00000
    429       6.5159      0.00000
    430       7.7058      0.00000
    431       7.7821      0.00000
    432       7.8791      0.00000
    433       7.9807      0.00000
    434       8.1071      0.00000
    435       8.1258      0.00000
    436       8.1858      0.00000
    437       8.2949      0.00000
    438       8.3293      0.00000
    439       8.3676      0.00000
    440       8.3808      0.00000
    441       8.4138      0.00000
    442       8.4535      0.00000
    443       8.4889      0.00000
    444       8.5271      0.00000
    445       8.5426      0.00000
    446       8.5871      0.00000
    447       8.5952      0.00000
    448       8.6469      0.00000
    449       8.6552      0.00000
    450       8.6652      0.00000
    451       8.7187      0.00000
    452       8.7417      0.00000
    453       8.7685      0.00000
    454       8.7870      0.00000
    455       8.8066      0.00000
    456       8.8119      0.00000
    457       8.8608      0.00000
    458       8.8694      0.00000
    459       8.8725      0.00000
    460       8.9024      0.00000
    461       8.9231      0.00000
    462       8.9355      0.00000
    463       8.9470      0.00000
    464       8.9811      0.00000
    465       9.0038      0.00000
    466       9.0096      0.00000
    467       9.0242      0.00000
    468       9.0511      0.00000
    469       9.0715      0.00000
    470       9.0944      0.00000
    471       9.1272      0.00000
    472       9.1415      0.00000
    473       9.1462      0.00000
    474       9.1622      0.00000
    475       9.1787      0.00000
    476       9.1939      0.00000
    477       9.2041      0.00000
    478       9.2145      0.00000
    479       9.2267      0.00000
    480       9.2416      0.00000
    481       9.2648      0.00000
    482       9.2793      0.00000
    483       9.2857      0.00000
    484       9.3014      0.00000
    485       9.3126      0.00000
    486       9.3243      0.00000
    487       9.3297      0.00000
    488       9.3569      0.00000
    489       9.3746      0.00000
    490       9.4057      0.00000
    491       9.4149      0.00000
    492       9.4374      0.00000
    493       9.4437      0.00000
    494       9.4521      0.00000
    495       9.4804      0.00000
    496       9.4867      0.00000
    497       9.4990      0.00000
    498       9.5098      0.00000
    499       9.5313      0.00000
    500       9.5426      0.00000
    501       9.5566      0.00000
    502       9.5714      0.00000
    503       9.5964      0.00000
    504       9.5994      0.00000
    505       9.6042      0.00000
    506       9.6323      0.00000
    507       9.6608      0.00000
    508       9.6698      0.00000
    509       9.6806      0.00000
    510       9.7215      0.00000
    511       9.7254      0.00000
    512       9.7378      0.00000
    513       9.7493      0.00000
    514       9.7657      0.00000
    515       9.7757      0.00000
    516       9.7943      0.00000
    517       9.8182      0.00000
    518       9.8323      0.00000
    519       9.8566      0.00000
    520       9.8860      0.00000
    521       9.9011      0.00000
    522       9.9199      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4725      2.00000
      2     -36.4706      2.00000
      3     -36.4703      2.00000
      4     -36.4669      2.00000
      5     -36.3977      2.00000
      6     -36.2134      2.00000
      7     -36.1633      2.00000
      8     -36.1273      2.00000
      9     -36.0803      2.00000
     10     -36.0427      2.00000
     11     -36.0047      2.00000
     12     -35.9733      2.00000
     13     -35.9699      2.00000
     14     -35.9699      2.00000
     15     -35.8796      2.00000
     16     -35.8519      2.00000
     17     -35.8492      2.00000
     18     -35.8492      2.00000
     19     -35.7830      2.00000
     20     -35.7690      2.00000
     21     -35.7021      2.00000
     22     -35.6553      2.00000
     23     -35.6525      2.00000
     24     -35.6525      2.00000
     25     -35.4645      2.00000
     26     -35.4613      2.00000
     27     -35.4613      2.00000
     28     -35.0624      2.00000
     29     -35.0540      2.00000
     30     -35.0540      2.00000
     31     -18.7372      2.00000
     32     -18.6677      2.00000
     33     -18.6149      2.00000
     34     -18.5877      2.00000
     35     -18.5124      2.00000
     36     -18.4813      2.00000
     37     -18.4048      2.00000
     38     -18.3229      2.00000
     39     -18.2804      2.00000
     40     -18.2186      2.00000
     41     -18.1797      2.00000
     42     -18.1368      2.00000
     43     -18.1203      2.00000
     44     -18.1020      2.00000
     45     -18.0878      2.00000
     46     -18.0504      2.00000
     47     -17.9620      2.00000
     48     -17.9012      2.00000
     49     -17.8298      2.00000
     50     -17.8131      2.00000
     51     -17.7535      2.00000
     52     -17.6850      2.00000
     53     -17.6638      2.00000
     54     -17.6022      2.00000
     55     -17.5908      2.00000
     56     -17.5785      2.00000
     57     -17.5672      2.00000
     58     -17.5530      2.00000
     59     -17.5192      2.00000
     60     -17.5036      2.00000
     61     -17.4596      2.00000
     62     -17.4530      2.00000
     63     -17.4282      2.00000
     64     -17.4074      2.00000
     65     -17.3758      2.00000
     66     -17.3487      2.00000
     67     -17.3332      2.00000
     68     -17.3183      2.00000
     69     -17.3088      2.00000
     70     -17.2872      2.00000
     71     -17.2741      2.00000
     72     -17.2687      2.00000
     73     -17.2597      2.00000
     74     -17.2432      2.00000
     75     -17.2326      2.00000
     76     -17.2256      2.00000
     77     -17.1878      2.00000
     78     -17.1745      2.00000
     79     -17.1541      2.00000
     80     -17.1466      2.00000
     81     -17.1391      2.00000
     82     -17.1232      2.00000
     83     -17.1151      2.00000
     84     -17.0985      2.00000
     85     -17.0890      2.00000
     86     -17.0800      2.00000
     87     -17.0727      2.00000
     88     -17.0653      2.00000
     89     -17.0589      2.00000
     90     -17.0515      2.00000
     91     -17.0395      2.00000
     92     -17.0223      2.00000
     93     -17.0127      2.00000
     94     -17.0024      2.00000
     95     -16.9867      2.00000
     96     -16.9782      2.00000
     97     -16.9586      2.00000
     98     -16.9498      2.00000
     99     -16.9302      2.00000
    100     -16.9255      2.00000
    101     -16.9079      2.00000
    102     -16.8958      2.00000
    103     -16.8829      2.00000
    104     -16.8787      2.00000
    105     -16.8720      2.00000
    106     -16.8553      2.00000
    107     -16.8452      2.00000
    108     -16.8282      2.00000
    109     -16.8215      2.00000
    110     -16.8021      2.00000
    111     -16.7806      2.00000
    112     -16.7729      2.00000
    113     -16.7622      2.00000
    114     -16.7545      2.00000
    115     -16.7374      2.00000
    116     -16.7186      2.00000
    117     -16.7120      2.00000
    118     -16.7032      2.00000
    119     -16.6796      2.00000
    120     -16.6394      2.00000
    121     -16.6228      2.00000
    122     -16.5977      2.00000
    123     -16.5739      2.00000
    124     -16.5704      2.00000
    125     -16.5499      2.00000
    126     -16.5202      2.00000
    127     -16.4767      2.00000
    128     -16.4258      2.00000
    129     -16.4156      2.00000
    130     -16.3850      2.00000
    131     -16.2918      2.00000
    132     -16.2846      2.00000
    133     -16.2722      2.00000
    134     -16.2648      2.00000
    135     -16.2389      2.00000
    136     -16.1815      2.00000
    137     -16.0711      2.00000
    138     -16.0322      2.00000
    139     -15.8507      2.00000
    140     -15.8308      2.00000
    141     -15.7829      2.00000
    142     -15.7287      2.00000
    143     -15.6909      2.00000
    144     -15.6732      2.00000
    145     -15.6515      2.00000
    146     -15.6291      2.00000
    147     -15.5984      2.00000
    148     -15.5475      2.00000
    149     -15.5250      2.00000
    150     -15.5058      2.00000
    151     -15.4926      2.00000
    152     -15.4612      2.00000
    153     -15.4495      2.00000
    154     -15.4445      2.00000
    155     -15.4234      2.00000
    156     -15.4216      2.00000
    157     -15.4161      2.00000
    158     -15.4005      2.00000
    159     -15.3831      2.00000
    160     -15.3149      2.00000
    161     -15.3010      2.00000
    162     -15.2968      2.00000
    163     -15.2749      2.00000
    164     -15.2555      2.00000
    165     -15.2381      2.00000
    166     -15.2331      2.00000
    167     -15.2079      2.00000
    168     -15.1937      2.00000
    169     -15.1764      2.00000
    170     -15.1646      2.00000
    171     -15.1367      2.00000
    172     -15.1300      2.00000
    173     -15.1142      2.00000
    174     -15.1052      2.00000
    175     -15.0819      2.00000
    176     -15.0614      2.00000
    177     -15.0485      2.00000
    178     -15.0272      2.00000
    179     -15.0176      2.00000
    180     -15.0161      2.00000
    181     -14.9964      2.00000
    182     -14.9732      2.00000
    183     -14.9568      2.00000
    184     -14.9530      2.00000
    185     -14.9448      2.00000
    186     -14.9227      2.00000
    187     -14.9118      2.00000
    188     -14.8788      2.00000
    189     -14.8588      2.00000
    190     -14.8581      2.00000
    191     -14.8326      2.00000
    192     -14.8019      2.00000
    193     -14.7924      2.00000
    194     -14.7761      2.00000
    195     -14.6576      2.00000
    196     -13.8960      2.00000
    197     -10.8661      2.00000
    198      -5.5059      2.00000
    199      -5.4254      2.00000
    200      -5.3548      2.00000
    201      -5.3052      2.00000
    202      -5.2079      2.00000
    203      -5.1835      2.00000
    204      -5.1278      2.00000
    205      -5.0316      2.00000
    206      -5.0121      2.00000
    207      -4.9555      2.00000
    208      -4.8826      2.00000
    209      -4.8560      2.00000
    210      -4.8341      2.00000
    211      -4.7583      2.00000
    212      -4.7351      2.00000
    213      -4.7132      2.00000
    214      -4.6411      2.00000
    215      -4.5796      2.00000
    216      -3.6537      2.00000
    217      -3.5557      2.00000
    218      -3.3891      2.00000
    219      -3.3580      2.00000
    220      -3.3096      2.00000
    221      -3.2579      2.00000
    222      -3.2060      2.00000
    223      -3.1745      2.00000
    224      -3.1693      2.00000
    225      -3.1165      2.00000
    226      -3.1083      2.00000
    227      -3.0816      2.00000
    228      -3.0664      2.00000
    229      -3.0471      2.00000
    230      -3.0089      2.00000
    231      -3.0068      2.00000
    232      -2.9800      2.00000
    233      -2.9706      2.00000
    234      -2.9329      2.00000
    235      -2.9262      2.00000
    236      -2.8977      2.00000
    237      -2.8841      2.00000
    238      -2.8503      2.00000
    239      -2.8149      2.00000
    240      -2.8099      2.00000
    241      -2.7870      2.00000
    242      -2.7843      2.00000
    243      -2.7648      2.00000
    244      -2.7399      2.00000
    245      -2.7361      2.00000
    246      -2.7082      2.00000
    247      -2.6886      2.00000
    248      -2.6488      2.00000
    249      -2.6367      2.00000
    250      -2.6217      2.00000
    251      -2.6133      2.00000
    252      -2.5772      2.00000
    253      -2.5661      2.00000
    254      -2.5612      2.00000
    255      -2.5169      2.00000
    256      -2.4975      2.00000
    257      -2.4796      2.00000
    258      -2.4599      2.00000
    259      -2.4388      2.00000
    260      -2.4241      2.00000
    261      -2.4050      2.00000
    262      -2.3922      2.00000
    263      -2.3509      2.00000
    264      -2.3013      2.00000
    265      -2.2687      2.00000
    266      -2.2589      2.00000
    267      -2.2093      2.00000
    268      -2.2046      2.00000
    269      -2.1404      2.00000
    270      -2.1309      2.00000
    271      -2.1152      2.00000
    272      -1.9775      2.00000
    273      -1.5094      2.00000
    274      -1.3690      2.00000
    275      -1.2799      2.00000
    276      -1.2126      2.00000
    277      -1.1847      2.00000
    278      -1.1668      2.00000
    279      -1.1526      2.00000
    280      -1.0474      2.00000
    281      -1.0044      2.00000
    282      -0.9878      2.00000
    283      -0.9581      2.00000
    284      -0.9367      2.00000
    285      -0.9042      2.00000
    286      -0.8742      2.00000
    287      -0.8516      2.00000
    288      -0.8343      2.00000
    289      -0.8175      2.00000
    290      -0.8053      2.00000
    291      -0.7869      2.00000
    292      -0.7727      2.00000
    293      -0.7604      2.00000
    294      -0.7511      2.00000
    295      -0.7154      2.00000
    296      -0.7005      2.00000
    297      -0.6883      2.00000
    298      -0.6502      2.00000
    299      -0.6391      2.00000
    300      -0.6120      2.00000
    301      -0.5972      2.00000
    302      -0.5745      2.00000
    303      -0.5614      2.00000
    304      -0.5374      2.00000
    305      -0.5250      2.00000
    306      -0.5164      2.00000
    307      -0.4916      2.00000
    308      -0.4770      2.00000
    309      -0.4517      2.00000
    310      -0.4451      2.00000
    311      -0.4305      2.00000
    312      -0.4144      2.00000
    313      -0.4131      2.00000
    314      -0.3801      2.00000
    315      -0.3637      2.00000
    316      -0.3575      2.00000
    317      -0.3401      2.00000
    318      -0.3324      2.00000
    319      -0.3114      2.00000
    320      -0.3083      2.00000
    321      -0.2871      2.00000
    322      -0.2480      2.00000
    323      -0.2402      2.00000
    324      -0.2197      2.00000
    325      -0.2135      2.00000
    326      -0.1960      2.00000
    327      -0.1865      2.00000
    328      -0.1804      2.00000
    329      -0.1519      2.00000
    330      -0.1344      2.00000
    331      -0.1160      2.00000
    332      -0.0934      2.00000
    333      -0.0829      2.00000
    334      -0.0671      2.00000
    335      -0.0518      2.00000
    336      -0.0449      2.00000
    337      -0.0111      2.00000
    338      -0.0005      2.00000
    339       0.0339      2.00000
    340       0.0499      2.00000
    341       0.0609      2.00000
    342       0.0921      2.00000
    343       0.1108      2.00000
    344       0.1383      2.00000
    345       0.1765      2.00000
    346       0.1825      2.00000
    347       0.2026      2.00000
    348       0.2216      2.00000
    349       0.2502      2.00000
    350       0.2855      2.00000
    351       0.3170      2.00000
    352       0.3299      2.00000
    353       0.3584      2.00000
    354       0.3862      2.00000
    355       0.4319      2.00000
    356       0.4480      2.00000
    357       0.4633      2.00000
    358       0.4980      2.00000
    359       0.5367      2.00000
    360       0.5966      2.00000
    361       0.6080      2.00000
    362       0.6263      2.00000
    363       0.6355      2.00000
    364       0.6808      2.00000
    365       0.6869      2.00000
    366       0.7273      2.00000
    367       0.7870      2.00000
    368       0.7974      2.00000
    369       0.8298      2.00000
    370       0.8771      2.00000
    371       0.9021      2.00000
    372       0.9464      2.00000
    373       0.9555      2.00000
    374       0.9610      2.00000
    375       0.9817      2.00000
    376       0.9916      2.00000
    377       1.0235      2.00000
    378       1.0334      2.00000
    379       1.0467      2.00000
    380       1.0736      2.00000
    381       1.1264      2.00000
    382       1.1360      2.00000
    383       1.1451      2.00000
    384       1.1563      2.00000
    385       1.1613      2.00000
    386       1.1863      2.00000
    387       1.1944      2.00000
    388       1.2022      2.00000
    389       1.2365      2.00000
    390       1.2603      2.00000
    391       1.2854      2.00000
    392       1.2997      2.00000
    393       1.3165      2.00000
    394       1.3381      2.00000
    395       1.3510      2.00000
    396       1.3678      2.00000
    397       1.3723      2.00000
    398       1.3958      2.00000
    399       1.4116      2.00000
    400       1.4178      2.00000
    401       1.4319      2.00000
    402       1.4490      2.00000
    403       1.4645      2.00000
    404       1.4766      2.00000
    405       1.4819      2.00000
    406       1.5141      2.00000
    407       1.5449      2.00000
    408       1.5597      2.00000
    409       1.5799      2.00000
    410       1.5892      2.00000
    411       1.6083      2.00000
    412       1.6284      2.00000
    413       1.6381      2.00000
    414       1.6598      2.00000
    415       1.7005      2.00000
    416       1.7143      2.00000
    417       1.7255      2.00000
    418       1.7521      2.00000
    419       1.7758      2.00000
    420       1.7789      2.00000
    421       1.8381      2.00000
    422       1.8934      2.00000
    423       1.9489      2.00000
    424       1.9692      2.00000
    425       2.0105      2.00000
    426       2.8829      2.00000
    427       2.9383      2.00000
    428       3.0655      2.00000
    429       6.5159      0.00000
    430       7.7058      0.00000
    431       7.7821      0.00000
    432       7.8791      0.00000
    433       7.9807      0.00000
    434       8.1071      0.00000
    435       8.1258      0.00000
    436       8.1858      0.00000
    437       8.2949      0.00000
    438       8.3293      0.00000
    439       8.3676      0.00000
    440       8.3808      0.00000
    441       8.4138      0.00000
    442       8.4535      0.00000
    443       8.4889      0.00000
    444       8.5271      0.00000
    445       8.5426      0.00000
    446       8.5871      0.00000
    447       8.5952      0.00000
    448       8.6469      0.00000
    449       8.6552      0.00000
    450       8.6652      0.00000
    451       8.7187      0.00000
    452       8.7417      0.00000
    453       8.7685      0.00000
    454       8.7870      0.00000
    455       8.8066      0.00000
    456       8.8119      0.00000
    457       8.8608      0.00000
    458       8.8694      0.00000
    459       8.8725      0.00000
    460       8.9024      0.00000
    461       8.9231      0.00000
    462       8.9356      0.00000
    463       8.9469      0.00000
    464       8.9811      0.00000
    465       9.0038      0.00000
    466       9.0096      0.00000
    467       9.0242      0.00000
    468       9.0511      0.00000
    469       9.0715      0.00000
    470       9.0944      0.00000
    471       9.1272      0.00000
    472       9.1415      0.00000
    473       9.1462      0.00000
    474       9.1622      0.00000
    475       9.1787      0.00000
    476       9.1939      0.00000
    477       9.2041      0.00000
    478       9.2145      0.00000
    479       9.2267      0.00000
    480       9.2416      0.00000
    481       9.2648      0.00000
    482       9.2793      0.00000
    483       9.2857      0.00000
    484       9.3014      0.00000
    485       9.3125      0.00000
    486       9.3243      0.00000
    487       9.3297      0.00000
    488       9.3569      0.00000
    489       9.3746      0.00000
    490       9.4057      0.00000
    491       9.4149      0.00000
    492       9.4374      0.00000
    493       9.4436      0.00000
    494       9.4521      0.00000
    495       9.4803      0.00000
    496       9.4867      0.00000
    497       9.4991      0.00000
    498       9.5099      0.00000
    499       9.5311      0.00000
    500       9.5426      0.00000
    501       9.5567      0.00000
    502       9.5715      0.00000
    503       9.5957      0.00000
    504       9.5999      0.00000
    505       9.6041      0.00000
    506       9.6322      0.00000
    507       9.6614      0.00000
    508       9.6689      0.00000
    509       9.6811      0.00000
    510       9.7238      0.00000
    511       9.7304      0.00000
    512       9.7399      0.00000
    513       9.7509      0.00000
    514       9.7695      0.00000
    515       9.7701      0.00000
    516       9.7856      0.00000
    517       9.8153      0.00000
    518       9.8304      0.00000
    519       9.8488      0.00000
    520       9.8667      0.00000
    521       9.9097      0.00000
    522       9.9383      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
 12.371 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.372  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.560   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.240   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.381  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.290
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.264  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.264  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16532.74190-16532.73333-15388.55817    -0.00242    -0.00143     0.00166
  Hartree  5748.81904  5748.82450  6347.25770    -0.00180    -0.00038     0.00166
  E(xc)   -4016.82564 -4016.82576 -4012.50965    -0.00012    -0.00000     0.00000
  Local   -2329.60458 -2329.62168 -4032.93293     0.00149     0.00166    -0.00329
  n-local -2153.01157 -2153.01122 -2165.16254     0.00118     0.00000    -0.00014
  augment  1155.37595  1155.37816  1157.97963     0.00112     0.00002     0.00001
  Kinetic 14970.25230 14970.25148 14933.18404    -0.00047     0.00017     0.00004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.66995   -42.67142   -45.67550    -0.00102     0.00004    -0.00005
  in kB     -41.72580   -41.72723   -44.66484    -0.00100     0.00004    -0.00005
  external pressure =      -42.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.931E+02 0.273E+01 0.110E+03   -.110E+03 0.700E+01 -.137E+03   0.170E+02 -.973E+01 0.264E+02   -.442E-04 -.910E-04 0.140E-03
   0.824E+02 0.582E+01 0.626E+02   -.997E+02 0.365E+01 -.903E+02   0.174E+02 -.946E+01 0.277E+02   0.320E-04 -.152E-05 -.261E-03
   0.132E+03 0.181E+02 0.135E+03   -.149E+03 -.820E+01 -.162E+03   0.174E+02 -.992E+01 0.263E+02   0.626E-04 -.375E-05 -.155E-03
   -.741E+02 0.215E+01 -.139E+03   0.900E+02 -.127E+02 0.167E+03   -.159E+02 0.106E+02 -.281E+02   0.398E-05 0.169E-03 -.158E-03
   -.152E+03 -.869E+01 -.699E+02   0.169E+03 -.133E+01 0.971E+02   -.175E+02 0.100E+02 -.272E+02   0.743E-04 0.255E-03 -.984E-04
   -.886E+02 -.312E+01 -.886E+02   0.105E+03 -.711E+01 0.116E+03   -.168E+02 0.102E+02 -.278E+02   -.312E-04 0.189E-03 0.402E-03
   -.489E+02 0.793E+02 0.110E+03   0.490E+02 -.989E+02 -.137E+03   -.768E-01 0.196E+02 0.264E+02   0.100E-03 0.381E-05 0.141E-03
   -.462E+02 0.684E+02 0.626E+02   0.467E+02 -.882E+02 -.903E+02   -.491E+00 0.198E+02 0.277E+02   -.201E-04 0.250E-04 -.261E-03
   -.816E+02 0.105E+03 0.135E+03   0.818E+02 -.125E+03 -.162E+03   -.132E+00 0.201E+02 0.263E+02   -.325E-04 0.506E-04 -.153E-03
   0.352E+02 -.652E+02 -.139E+03   -.340E+02 0.843E+02 0.167E+03   -.119E+01 -.191E+02 -.281E+02   -.156E-03 -.872E-04 -.161E-03
   0.835E+02 -.127E+03 -.699E+02   -.835E+02 0.147E+03 0.971E+02   0.589E-01 -.202E+02 -.272E+02   -.267E-03 -.716E-04 -.980E-04
   0.470E+02 -.752E+02 -.886E+02   -.466E+02 0.949E+02 0.116E+03   -.444E+00 -.197E+02 -.278E+02   -.148E-03 -.124E-03 0.399E-03
   -.442E+02 -.820E+02 0.110E+03   0.611E+02 0.919E+02 -.137E+03   -.169E+02 -.986E+01 0.264E+02   -.548E-04 0.880E-04 0.144E-03
   -.362E+02 -.743E+02 0.626E+02   0.530E+02 0.846E+02 -.903E+02   -.169E+02 -.103E+02 0.277E+02   -.126E-04 -.243E-04 -.263E-03
   -.503E+02 -.123E+03 0.135E+03   0.676E+02 0.133E+03 -.162E+03   -.173E+02 -.101E+02 0.263E+02   -.343E-04 -.503E-04 -.157E-03
   0.389E+02 0.631E+02 -.139E+03   -.560E+02 -.716E+02 0.167E+03   0.171E+02 0.852E+01 -.281E+02   0.153E-03 -.845E-04 -.159E-03
   0.684E+02 0.136E+03 -.699E+02   -.858E+02 -.146E+03 0.971E+02   0.174E+02 0.101E+02 -.272E+02   0.195E-03 -.187E-03 -.940E-04
   0.416E+02 0.783E+02 -.886E+02   -.589E+02 -.878E+02 0.116E+03   0.173E+02 0.947E+01 -.278E+02   0.177E-03 -.663E-04 0.400E-03
   -.934E+02 -.351E+01 0.903E+02   0.111E+03 -.597E+01 -.117E+03   -.175E+02 0.949E+01 0.263E+02   0.417E-04 0.102E-03 -.496E-04
   -.151E+03 -.154E+02 0.742E+02   0.170E+03 0.691E+01 -.103E+03   -.189E+02 0.855E+01 0.288E+02   0.127E-03 0.309E-03 -.487E-03
   -.925E+02 -.128E+01 0.132E+03   0.110E+03 -.845E+01 -.159E+03   -.170E+02 0.974E+01 0.265E+02   0.127E-03 0.157E-03 0.322E-03
   0.878E+02 0.296E+01 -.109E+03   -.105E+03 0.715E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   0.667E-04 -.158E-03 0.123E-03
   0.123E+03 0.123E+02 -.133E+03   -.140E+03 -.170E+01 0.158E+03   0.168E+02 -.106E+02 -.250E+02   -.254E-04 0.523E-04 -.516E-03
   0.922E+02 0.720E+01 -.671E+02   -.109E+03 0.264E+01 0.949E+02   0.171E+02 -.983E+01 -.278E+02   0.116E-03 -.957E-04 0.456E-03
   0.497E+02 -.791E+02 0.903E+02   -.503E+02 0.990E+02 -.117E+03   0.512E+00 -.199E+02 0.263E+02   -.115E-03 -.208E-04 -.467E-04
   0.887E+02 -.123E+03 0.742E+02   -.908E+02 0.143E+03 -.103E+03   0.204E+01 -.206E+02 0.288E+02   -.340E-03 -.519E-04 -.489E-03
   0.474E+02 -.795E+02 0.132E+03   -.475E+02 0.991E+02 -.159E+03   0.902E-01 -.196E+02 0.265E+02   -.201E-03 0.303E-04 0.322E-03
   -.464E+02 0.745E+02 -.109E+03   0.461E+02 -.942E+02 0.137E+03   0.309E+00 0.197E+02 -.280E+02   0.997E-04 0.132E-03 0.118E-03
   -.723E+02 0.101E+03 -.133E+03   0.715E+02 -.120E+03 0.158E+03   0.803E+00 0.198E+02 -.250E+02   -.375E-04 -.534E-04 -.516E-03
   -.523E+02 0.763E+02 -.671E+02   0.523E+02 -.959E+02 0.949E+02   -.122E-01 0.197E+02 -.278E+02   0.228E-04 0.146E-03 0.457E-03
   0.437E+02 0.826E+02 0.903E+02   -.606E+02 -.930E+02 -.117E+03   0.169E+02 0.104E+02 0.263E+02   0.726E-04 -.833E-04 -.497E-04
   0.620E+02 0.138E+03 0.742E+02   -.788E+02 -.150E+03 -.103E+03   0.168E+02 0.121E+02 0.288E+02   0.215E-03 -.261E-03 -.492E-03
   0.451E+02 0.808E+02 0.132E+03   -.621E+02 -.906E+02 -.159E+03   0.170E+02 0.989E+01 0.265E+02   0.716E-04 -.188E-03 0.323E-03
   -.413E+02 -.775E+02 -.109E+03   0.585E+02 0.871E+02 0.137E+03   -.172E+02 -.958E+01 -.280E+02   -.166E-03 0.251E-04 0.125E-03
   -.510E+02 -.113E+03 -.133E+03   0.686E+02 0.122E+03 0.158E+03   -.176E+02 -.921E+01 -.250E+02   0.611E-04 0.312E-06 -.513E-03
   -.399E+02 -.835E+02 -.671E+02   0.569E+02 0.933E+02 0.949E+02   -.170E+02 -.985E+01 -.278E+02   -.140E-03 -.502E-04 0.452E-03
   -.630E+02 -.249E+02 0.369E+01   0.887E+02 0.442E+02 -.367E+01   -.256E+02 -.193E+02 -.137E-01   -.826E-04 -.117E-04 0.254E-03
   -.679E+02 -.165E+02 -.429E+02   0.941E+02 0.351E+02 0.427E+02   -.262E+02 -.186E+02 0.167E+00   -.469E-04 0.313E-05 -.423E-03
   -.671E+02 -.194E+02 0.376E+02   0.930E+02 0.386E+02 -.376E+02   -.258E+02 -.192E+02 -.381E-01   -.989E-04 0.422E-05 0.323E-03
   0.634E+02 0.234E+02 -.170E+02   -.893E+02 -.424E+02 0.172E+02   0.258E+02 0.190E+02 -.219E+00   0.383E-04 -.103E-04 -.330E-04
   0.551E+02 0.140E+02 -.979E+00   -.791E+02 -.355E+02 0.844E+00   0.239E+02 0.214E+02 0.137E+00   -.258E-05 0.270E-04 -.396E-03
   0.635E+02 0.251E+02 0.204E+02   -.892E+02 -.444E+02 -.201E+02   0.257E+02 0.193E+02 -.248E+00   0.611E-05 -.882E-04 0.440E-03
   0.530E+02 -.421E+02 0.369E+01   -.826E+02 0.547E+02 -.367E+01   0.295E+02 -.125E+02 -.137E-01   0.536E-04 -.584E-04 0.258E-03
   0.482E+02 -.505E+02 -.429E+02   -.774E+02 0.639E+02 0.427E+02   0.292E+02 -.134E+02 0.167E+00   0.289E-04 -.313E-04 -.422E-03
   0.504E+02 -.484E+02 0.376E+02   -.799E+02 0.612E+02 -.376E+02   0.296E+02 -.128E+02 -.381E-01   0.541E-04 -.837E-04 0.318E-03
   -.520E+02 0.432E+02 -.170E+02   0.813E+02 -.561E+02 0.172E+02   -.293E+02 0.129E+02 -.219E+00   -.379E-06 0.482E-04 -.325E-04
   -.397E+02 0.407E+02 -.977E+00   0.702E+02 -.507E+02 0.843E+00   -.305E+02 0.100E+02 0.137E+00   -.151E-04 0.391E-06 -.395E-03
   -.535E+02 0.424E+02 0.204E+02   0.831E+02 -.550E+02 -.201E+02   -.296E+02 0.126E+02 -.248E+00   0.750E-04 0.520E-04 0.440E-03
   0.997E+01 0.670E+02 0.369E+01   -.606E+01 -.989E+02 -.367E+01   -.391E+01 0.319E+02 -.137E-01   0.317E-04 0.742E-04 0.257E-03
   0.197E+02 0.670E+02 -.429E+02   -.167E+02 -.990E+02 0.427E+02   -.300E+01 0.320E+02 0.167E+00   0.208E-04 0.404E-04 -.423E-03
   0.168E+02 0.678E+02 0.376E+02   -.130E+02 -.998E+02 -.376E+02   -.372E+01 0.320E+02 -.381E-01   0.515E-04 0.864E-04 0.321E-03
   -.114E+02 -.666E+02 -.170E+02   0.793E+01 0.985E+02 0.172E+02   0.350E+01 -.319E+02 -.219E+00   -.355E-04 -.270E-04 -.347E-04
   -.154E+02 -.548E+02 -.977E+00   0.881E+01 0.862E+02 0.843E+00   0.660E+01 -.314E+02 0.137E+00   0.159E-04 -.156E-04 -.395E-03
   -.997E+01 -.675E+02 0.204E+02   0.609E+01 0.994E+02 -.201E+02   0.388E+01 -.319E+02 -.248E+00   -.785E-04 0.362E-04 0.441E-03
   -.856E+02 0.119E+02 0.453E+01   0.114E+03 0.294E+01 -.475E+01   -.283E+02 -.149E+02 0.224E+00   0.698E-04 -.245E-03 0.212E-03
   -.103E+03 0.318E+02 -.374E+02   0.133E+03 -.173E+02 0.368E+02   -.301E+02 -.145E+02 0.555E+00   0.140E-03 0.142E-04 -.340E-03
   -.897E+02 0.190E+02 0.327E+02   0.118E+03 -.402E+01 -.326E+02   -.285E+02 -.150E+02 -.411E-01   0.113E-03 -.152E-03 0.288E-03
   0.870E+02 -.137E+02 -.144E+02   -.116E+03 -.870E+00 0.135E+02   0.287E+02 0.146E+02 0.904E+00   -.715E-04 0.201E-03 -.111E-03
   0.710E+02 0.781E+01 0.414E+00   -.971E+02 -.238E+02 -.101E+01   0.261E+02 0.160E+02 0.588E+00   -.270E-03 0.266E-03 -.440E-03
   0.852E+02 -.110E+02 0.242E+02   -.114E+03 -.390E+01 -.245E+02   0.283E+02 0.149E+02 0.294E+00   -.106E-03 0.331E-03 0.477E-03
   0.325E+02 -.801E+02 0.453E+01   -.595E+02 0.972E+02 -.476E+01   0.270E+02 -.171E+02 0.224E+00   0.175E-03 0.184E-03 0.213E-03
   0.238E+02 -.105E+03 -.374E+02   -.514E+02 0.124E+03 0.368E+02   0.276E+02 -.188E+02 0.556E+00   -.894E-04 0.118E-03 -.340E-03
   0.284E+02 -.872E+02 0.327E+02   -.556E+02 0.104E+03 -.326E+02   0.273E+02 -.172E+02 -.409E-01   0.692E-04 0.175E-03 0.286E-03
   -.316E+02 0.823E+02 -.144E+02   0.586E+02 -.998E+02 0.135E+02   -.270E+02 0.176E+02 0.904E+00   -.142E-03 -.158E-03 -.114E-03
   -.423E+02 0.576E+02 0.412E+00   0.692E+02 -.722E+02 -.100E+01   -.269E+02 0.146E+02 0.588E+00   -.978E-04 -.366E-03 -.439E-03
   -.330E+02 0.793E+02 0.242E+02   0.602E+02 -.964E+02 -.245E+02   -.271E+02 0.171E+02 0.294E+00   -.234E-03 -.257E-03 0.478E-03
   0.531E+02 0.682E+02 0.453E+01   -.545E+02 -.100E+03 -.475E+01   0.130E+01 0.320E+02 0.224E+00   -.241E-03 0.639E-04 0.213E-03
   0.789E+02 0.730E+02 -.374E+02   -.814E+02 -.106E+03 0.368E+02   0.250E+01 0.333E+02 0.556E+00   -.499E-04 -.124E-03 -.339E-03
   0.614E+02 0.682E+02 0.327E+02   -.626E+02 -.100E+03 -.326E+02   0.125E+01 0.322E+02 -.410E-01   -.183E-03 -.146E-04 0.284E-03
   -.554E+02 -.685E+02 -.144E+02   0.571E+02 0.101E+03 0.135E+02   -.171E+01 -.322E+02 0.904E+00   0.215E-03 -.330E-04 -.111E-03
   -.288E+02 -.654E+02 0.413E+00   0.279E+02 0.960E+02 -.100E+01   0.839E+00 -.306E+02 0.588E+00   0.378E-03 0.111E-03 -.439E-03
   -.522E+02 -.683E+02 0.242E+02   0.534E+02 0.100E+03 -.245E+02   -.123E+01 -.320E+02 0.294E+00   0.340E-03 -.704E-04 0.477E-03
   0.170E-03 -.587E-03 0.363E+02   -.278E-03 0.641E-03 -.691E+02   0.113E-03 -.485E-04 0.327E+02   -.412E-05 -.461E-05 0.226E-03
   0.334E-03 0.340E-03 -.956E+02   -.335E-03 -.312E-03 0.960E+02   0.279E-05 -.148E-04 -.427E+00   0.531E-06 -.799E-05 -.499E-03
   -.313E-03 -.108E-03 0.106E+03   0.283E-03 0.306E-04 -.139E+03   0.325E-04 0.841E-04 0.325E+02   -.347E-05 -.622E-05 0.577E-03
   0.583E-03 0.501E-03 0.300E+02   -.606E-03 -.437E-03 -.573E+02   0.268E-04 -.553E-04 0.273E+02   -.135E-05 -.859E-05 0.293E-03
   0.630E-03 0.694E-03 0.517E+02   -.670E-03 -.652E-03 -.844E+02   0.406E-04 -.423E-04 0.327E+02   -.185E-05 -.186E-05 0.102E-02
   0.106E+03 0.472E+02 0.183E+02   -.105E+03 -.480E+02 -.177E+02   -.193E+01 0.793E+00 -.609E+00   -.319E-03 -.886E-04 0.394E-03
   0.105E+03 0.250E+02 -.127E+03   -.105E+03 -.284E+02 0.126E+03   -.248E+00 0.340E+01 0.124E+01   -.299E-03 -.227E-03 -.789E-03
   0.127E+03 0.661E+02 0.101E+03   -.125E+03 -.671E+02 -.100E+03   -.178E+01 0.985E+00 -.627E+00   -.278E-03 -.661E-04 0.585E-03
   -.104E+03 -.384E+02 -.133E+02   0.102E+03 0.396E+02 0.138E+02   0.185E+01 -.114E+01 -.488E+00   0.394E-03 0.467E-04 -.810E-04
   -.152E+03 -.190E+03 -.198E+02   0.149E+03 0.188E+03 0.189E+02   0.317E+01 0.222E+01 0.882E+00   0.124E-03 -.380E-03 -.683E-03
   -.107E+03 -.476E+02 0.480E+02   0.105E+03 0.484E+02 -.474E+02   0.199E+01 -.727E+00 -.588E+00   0.394E-03 -.554E-04 0.809E-03
   -.941E+02 0.686E+02 0.183E+02   0.938E+02 -.666E+02 -.177E+02   0.279E+00 -.207E+01 -.609E+00   0.235E-03 -.237E-03 0.395E-03
   -.741E+02 0.783E+02 -.127E+03   0.769E+02 -.764E+02 0.126E+03   -.282E+01 -.192E+01 0.124E+01   0.336E-03 -.163E-03 -.788E-03
   -.121E+03 0.769E+02 0.101E+03   0.121E+03 -.749E+02 -.100E+03   0.363E-01 -.203E+01 -.627E+00   0.197E-03 -.220E-03 0.576E-03
   0.851E+02 -.706E+02 -.133E+02   -.852E+02 0.684E+02 0.138E+02   0.606E-01 0.217E+01 -.488E+00   -.241E-03 0.302E-03 -.806E-04
   0.241E+03 -.366E+02 -.198E+02   -.237E+03 0.349E+02 0.189E+02   -.351E+01 0.164E+01 0.882E+00   0.267E-03 0.291E-03 -.686E-03
   0.946E+02 -.686E+02 0.480E+02   -.942E+02 0.665E+02 -.474E+02   -.367E+00 0.209E+01 -.588E+00   -.148E-03 0.366E-03 0.810E-03
   -.124E+02 -.116E+03 0.183E+02   0.107E+02 0.115E+03 -.177E+02   0.165E+01 0.128E+01 -.609E+00   0.804E-04 0.318E-03 0.402E-03
   -.307E+02 -.103E+03 -.127E+03   0.277E+02 0.105E+03 0.126E+03   0.307E+01 -.149E+01 0.124E+01   -.470E-04 0.368E-03 -.786E-03
   -.621E+01 -.143E+03 0.101E+03   0.447E+01 0.142E+03 -.100E+03   0.174E+01 0.105E+01 -.627E+00   0.768E-04 0.273E-03 0.576E-03
   0.186E+02 0.109E+03 -.133E+02   -.167E+02 -.108E+03 0.138E+02   -.191E+01 -.103E+01 -.488E+00   -.160E-03 -.370E-03 -.829E-04
   -.886E+02 0.227E+03 -.198E+02   0.883E+02 -.223E+03 0.189E+02   0.339E+00 -.386E+01 0.882E+00   -.399E-03 0.770E-04 -.684E-03
   0.121E+02 0.116E+03 0.480E+02   -.105E+02 -.115E+03 -.474E+02   -.163E+01 -.136E+01 -.588E+00   -.247E-03 -.315E-03 0.813E-03
   0.681E-03 -.557E-03 -.108E+03   -.679E-03 0.542E-03 0.109E+03   -.113E-04 0.687E-05 -.306E+00   0.746E-05 0.877E-05 -.450E-03
   0.124E-02 0.367E-03 0.494E+01   -.122E-02 -.379E-03 -.420E+01   -.290E-04 0.697E-05 -.747E+00   0.802E-05 0.550E-05 0.538E-04
   0.322E-03 0.195E-02 -.216E+02   -.333E-03 -.193E-02 0.223E+02   0.896E-05 -.231E-04 -.676E+00   0.184E-06 0.272E-05 0.101E-02
   -.181E-02 -.175E-02 0.600E+01   0.176E-02 0.170E-02 -.636E+01   0.481E-04 0.409E-04 0.363E+00   -.322E-06 0.925E-05 -.514E-03
   -.116E-02 -.620E-03 0.977E+02   0.114E-02 0.590E-03 -.970E+02   0.233E-04 0.194E-04 -.658E+00   -.239E-05 0.869E-05 -.505E-03
   -.674E-03 -.185E-02 0.819E+02   0.671E-03 0.184E-02 -.815E+02   0.133E-05 0.168E-04 -.435E+00   0.268E-05 -.190E-06 0.314E-03
   -.303E-03 -.205E-02 -.555E+02   0.315E-03 0.202E-02 0.561E+02   -.978E-05 0.250E-04 -.588E+00   0.955E-06 0.306E-05 0.535E-03
   0.591E-03 0.243E-02 -.136E+03   -.575E-03 -.241E-02 0.134E+03   -.188E-04 -.535E-04 0.204E+01   -.341E-05 0.743E-05 -.842E-03
   -.141E-02 -.136E-02 0.242E+01   0.140E-02 0.135E-02 -.173E+01   0.105E-04 0.155E-04 -.691E+00   0.132E-05 0.111E-05 0.118E-02
   0.935E-03 0.178E-02 0.486E+02   -.938E-03 -.177E-02 -.482E+02   -.937E-05 -.254E-04 -.392E+00   0.390E-05 0.764E-05 -.105E-03
   -.849E-04 -.172E-02 -.372E+02   0.939E-04 0.170E-02 0.349E+02   -.182E-04 0.140E-04 0.225E+01   0.968E-05 0.656E-05 -.113E-02
   0.462E-03 0.239E-02 0.111E+03   -.470E-03 -.237E-02 -.111E+03   0.380E-05 -.253E-04 -.266E+00   0.122E-05 0.388E-05 0.622E-03
   0.938E+01 0.408E+02 0.357E+01   -.105E+02 -.400E+02 -.311E+01   0.112E+01 -.755E+00 -.467E+00   0.301E-03 -.240E-03 0.132E-03
   0.129E+02 0.499E+02 -.345E+02   -.132E+02 -.491E+02 0.339E+02   0.262E+00 -.734E+00 0.608E+00   0.262E-03 0.111E-03 -.341E-03
   0.166E+02 0.467E+02 0.305E+02   -.176E+02 -.459E+02 -.302E+02   0.978E+00 -.759E+00 -.295E+00   0.340E-03 -.718E-04 0.227E-03
   -.781E+01 -.416E+02 -.144E+02   0.879E+01 0.407E+02 0.148E+02   -.987E+00 0.845E+00 -.380E+00   -.305E-03 0.272E-03 -.101E-03
   -.395E+02 -.298E+02 -.590E-01   0.418E+02 0.291E+02 -.269E+00   -.236E+01 0.733E+00 0.332E+00   -.344E-03 0.518E-03 -.250E-03
   -.957E+01 -.409E+02 0.197E+02   0.107E+02 0.401E+02 -.193E+02   -.110E+01 0.790E+00 -.410E+00   -.291E-03 0.351E-03 0.280E-03
   -.400E+02 -.123E+02 0.357E+01   0.399E+02 0.109E+02 -.311E+01   0.941E-01 0.135E+01 -.467E+00   0.572E-04 0.376E-03 0.130E-03
   -.496E+02 -.138E+02 -.345E+02   0.491E+02 0.132E+02 0.339E+02   0.505E+00 0.593E+00 0.608E+00   -.234E-03 0.171E-03 -.341E-03
   -.487E+02 -.897E+01 0.305E+02   0.485E+02 0.775E+01 -.302E+02   0.169E+00 0.123E+01 -.295E+00   -.112E-03 0.330E-03 0.227E-03
   0.399E+02 0.140E+02 -.144E+02   -.397E+02 -.127E+02 0.148E+02   -.238E+00 -.128E+01 -.380E+00   -.974E-04 -.401E-03 -.103E-03
   0.455E+02 -.193E+02 -.602E-01   -.461E+02 0.217E+02 -.268E+00   0.543E+00 -.241E+01 0.332E+00   -.286E-03 -.563E-03 -.252E-03
   0.402E+02 0.122E+02 0.197E+02   -.401E+02 -.108E+02 -.193E+02   -.135E+00 -.135E+01 -.410E+00   -.160E-03 -.430E-03 0.278E-03
   0.306E+02 -.285E+02 0.358E+01   -.294E+02 0.291E+02 -.311E+01   -.121E+01 -.592E+00 -.467E+00   -.352E-03 -.132E-03 0.136E-03
   0.367E+02 -.361E+02 -.345E+02   -.360E+02 0.360E+02 0.339E+02   -.766E+00 0.140E+00 0.608E+00   -.259E-04 -.276E-03 -.340E-03
   0.321E+02 -.377E+02 0.305E+02   -.310E+02 0.382E+02 -.302E+02   -.115E+01 -.467E+00 -.295E+00   -.226E-03 -.253E-03 0.221E-03
   -.321E+02 0.275E+02 -.144E+02   0.309E+02 -.280E+02 0.148E+02   0.123E+01 0.433E+00 -.380E+00   0.398E-03 0.135E-03 -.101E-03
   -.608E+01 0.491E+02 -.599E-01   0.427E+01 -.508E+02 -.268E+00   0.181E+01 0.167E+01 0.332E+00   0.639E-03 0.531E-04 -.249E-03
   -.307E+02 0.288E+02 0.197E+02   0.294E+02 -.293E+02 -.193E+02   0.123E+01 0.557E+00 -.410E+00   0.451E-03 0.781E-04 0.278E-03
   0.163E-04 0.162E-03 -.632E+02   -.993E-05 -.171E-03 0.702E+02   -.802E-05 0.114E-04 -.694E+01   -.217E-06 -.125E-05 -.469E-04
   -.102E-04 0.129E-03 -.729E+02   0.193E-04 -.143E-03 0.807E+02   -.981E-05 0.131E-04 -.786E+01   -.464E-06 -.257E-06 0.828E-04
   -.115E-03 -.768E-05 -.759E+02   0.140E-03 0.288E-05 0.837E+02   -.261E-04 0.683E-05 -.783E+01   -.549E-06 -.118E-05 -.203E-04
   0.137E-04 -.134E-03 -.650E+02   -.111E-04 0.151E-03 0.729E+02   -.157E-05 -.188E-04 -.787E+01   -.378E-06 -.624E-06 0.536E-04
 -----------------------------------------------------------------------------------------------
   -.224E-03 0.174E-03 -.933E+02   0.307E-12 -.929E-13 0.426E-13   0.116E-03 -.177E-03 0.933E+02   0.240E-04 0.538E-04 0.228E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85091      0.69468      0.41768         0.005846     -0.002072     -0.002127
      2.96228      0.68141      7.32115         0.014625      0.008896     -0.003368
      2.89989      0.70181     14.23374         0.003665     -0.003484     -0.000662
      1.85671      7.53736      6.37736        -0.012915      0.003410      0.004961
      2.08270      7.58717     13.28711        -0.007565      0.005811      0.005554
      1.89469      7.55833     20.19887        -0.010754      0.001409      0.001502
      7.52509      2.12162      0.41768        -0.001120      0.006092     -0.002119
      7.48090      2.22470      7.32115        -0.015018      0.008228     -0.003367
      7.49444      2.16046     14.23374         0.001097      0.004946     -0.000703
     -2.67983      6.11170      6.37735         0.003509     -0.012911      0.004972
     -2.83596      6.28250     13.28711        -0.001252     -0.009453      0.005540
     -2.71697      6.13411     20.19887         0.004146     -0.010031      0.001502
      3.95224      5.45611      0.41768        -0.004681     -0.004057     -0.002076
      3.88505      5.36630      7.32115         0.000404     -0.017117     -0.003374
      3.93392      5.41014     14.23374        -0.004816     -0.001527     -0.000720
      0.82311      2.89577      6.37735         0.009424      0.009471      0.004967
      0.75326      2.67515     13.28711         0.008823      0.003648      0.005517
      0.82228      2.85239     20.19887         0.006614      0.008615      0.001506
      1.93335      7.58789      3.87446         0.004222      0.007567      0.003908
      2.13779      7.62458     10.82399         0.004005      0.008784      0.007063
      1.92812      7.57917     17.69668        -0.002560      0.003007     -0.000650
      2.87873      0.70904      2.92091         0.009114     -0.000516      0.001259
      2.99839      0.72035      9.84118        -0.003983     -0.001013     -0.003833
      2.90591      0.69846     16.73976         0.013940      0.003239      0.002021
     -2.76191      6.15281      3.87446        -0.008671     -0.000124      0.003904
     -2.89589      6.31149     10.82399        -0.009609     -0.000936      0.007065
     -2.75174      6.15263     17.69668        -0.001319     -0.003721     -0.000650
      7.49874      2.13854      2.92091        -0.004090      0.008155      0.001251
      7.42910      2.23651      9.84119         0.002871     -0.002938     -0.003837
      7.49432      2.16736     16.73976        -0.009775      0.010457      0.002021
      0.82854      2.80413      3.87446         0.004441     -0.007437      0.003908
      0.75810      2.60875     10.82399         0.005636     -0.007842      0.007079
      0.82361      2.81301     17.69668         0.003872      0.000729     -0.000647
      3.95076      5.42484      2.92091        -0.005006     -0.007624      0.001268
      3.90073      5.31553      9.84119         0.001112      0.003982     -0.003823
      3.92801      5.40659     16.73976        -0.004155     -0.013697      0.002022
     -0.84702      4.02723      1.65920         0.001634      0.001924     -0.000087
     -0.89469      4.09875      8.60247        -0.000949      0.000544     -0.002605
     -0.86333      4.05607     15.47243         0.000307      0.003047      0.001692
      5.62475      4.24656      5.12051         0.003042     -0.007843      0.002162
      5.57640      4.31496     12.05480        -0.002216     -0.003989      0.002527
      5.62154      4.24788     18.94338        -0.000188     -0.004420     -0.001559
      1.71190      5.52525      1.65920        -0.002478      0.000443     -0.000086
      1.67379      5.44819      8.60248         0.000060     -0.001043     -0.002581
      1.69509      5.49672     15.47242        -0.002784     -0.001260      0.001698
      3.06215      2.74789      5.12051         0.005243      0.006576      0.002153
      3.02709      2.67183     12.05480         0.004571      0.000060      0.002527
      3.06262      2.74446     18.94338         0.003883      0.002061     -0.001607
     -0.86488      6.99234      1.65920         0.000845     -0.002372     -0.000084
     -0.77910      6.99785      8.60247         0.000904      0.000565     -0.002594
     -0.83175      6.99205     15.47242         0.002494     -0.001797      0.001694
      5.64132      1.27795      5.12051        -0.008281      0.001247      0.002158
      5.72474      1.28563     12.05480        -0.002336      0.003900      0.002523
      5.64408      1.28007     18.94338        -0.003715      0.002369     -0.001558
      5.01972      1.03232      1.64661         0.007286     -0.005446     -0.000056
      5.11604      1.04081      8.56469         0.007936     -0.003276      0.011707
      5.05271      1.03291     15.47818         0.009543     -0.006697     -0.005578
     -0.25760      7.24141      5.06749        -0.004695      0.001060     -0.008363
     -0.07554      7.22993     12.02242        -0.004897      0.003210     -0.003732
     -0.24325      7.24029     18.92121        -0.006707      0.004635     -0.001516
      6.14828      3.83105      1.64661         0.001074      0.009032     -0.000056
      6.09277      3.91022      8.56468        -0.001146      0.008519      0.011703
      6.13128      3.85931     15.47818         0.001012      0.011617     -0.005575
     -1.36637      4.42862      5.06749         0.001410     -0.004579     -0.008364
     -1.44745      4.59202     12.02243        -0.000337     -0.005853     -0.003728
     -1.37257      4.44161     18.92121        -0.000662     -0.008126     -0.001516
      3.16024      3.40905      1.64661        -0.008359     -0.003590     -0.000059
      3.11943      3.32138      8.56468        -0.006808     -0.005222      0.011702
      3.14425      3.38018     15.47818        -0.010571     -0.004916     -0.005579
      1.62397      4.87479      5.06749         0.003250      0.003548     -0.008365
      1.52299      4.72287     12.02243         0.005239      0.002663     -0.003730
      1.61582      4.86292     18.92120         0.007366      0.003497     -0.001516
      0.00000      0.00000      1.89044         0.000001     -0.000000     -0.008808
      4.77608      8.27241      8.33347         0.000003      0.000005     -0.021165
      4.77608      8.27240     15.83364         0.000000     -0.000000     -0.004500
      9.55215      0.00001      5.42407         0.000003     -0.000001      0.000939
      9.55216      0.00000     19.15485        -0.000000     -0.000003     -0.005791
      1.19877      2.07307      1.67971        -0.004540     -0.001346      0.000316
      1.13411      1.87751      8.50014        -0.008293     -0.000641     -0.001325
      1.19667      2.02689     15.51835        -0.006069     -0.001644      0.001040
      3.58744      6.23064      5.14240         0.006831      0.002629      0.001123
      3.49087      5.92923     11.99079        -0.002589      0.001354     -0.000222
      3.57564      6.19317     18.95806         0.004339      0.000400     -0.001071
      7.15744      0.00163      1.67971         0.003436     -0.003259      0.000315
      7.35913      0.04341      8.50014         0.004704     -0.006864     -0.001323
      7.19849      0.02289     15.51835         0.004474     -0.004424      0.001044
     -2.41353      8.26391      5.14240        -0.005698      0.004599      0.001123
      2.67186      0.05856     11.99078         0.000120     -0.002917     -0.000222
     -2.37519      8.27243     18.95806        -0.002511      0.003552     -0.001066
      5.97203      6.19771      1.67971         0.001108      0.004603      0.000318
      5.83500      6.35149      8.50014         0.003594      0.007507     -0.001324
      5.93308      6.22262     15.51835         0.001610      0.006093      0.001044
     -1.17391      2.05029      5.14240        -0.001141     -0.007243      0.001125
      8.16551      2.28461     11.99079         0.002471      0.001568     -0.000227
     -1.20046      2.07922     18.95806        -0.001826     -0.003954     -0.001070
      0.00000      5.51494      6.83426        -0.000001      0.000001     -0.000418
      0.00000      5.51494     13.78434        -0.000001      0.000001      0.002841
      0.00000      5.51494     20.69464        -0.000001     -0.000004      0.002286
      4.77608      2.75746      6.82085         0.000003     -0.000003     -0.000025
      4.77607      2.75747     13.77280         0.000003     -0.000003      0.001824
      4.77608      2.75747     20.67958         0.000002      0.000007      0.002229
      4.77608      2.75747      3.41674         0.000003      0.000004      0.004630
      4.77608      2.75748     10.23089        -0.000006     -0.000025     -0.001874
      4.77608      2.75747     17.24748         0.000004      0.000001      0.002777
      0.00000      5.51494      3.38129        -0.000008     -0.000010     -0.000971
     -0.00001      5.51493     10.22344         0.000001      0.000000     -0.005521
     -0.00000      5.51494     17.21690        -0.000002     -0.000005      0.000851
      3.66607      0.25055      1.66799         0.004588     -0.000266     -0.001321
      3.77239      0.25483      8.56817         0.004895      0.001662      0.001551
      3.70141      0.24953     15.48875         0.006428     -0.000861     -0.002268
      1.09670      8.01778      5.11425        -0.004842      0.000567      0.000195
      1.27258      8.03767     12.03866        -0.002520      0.001702      0.003676
      1.11030      8.02109     18.94504        -0.004782      0.000550     -0.001549
      7.50214      3.04963      1.66799        -0.002071      0.004129     -0.001316
      7.44527      3.13957      8.56816        -0.003873      0.003419      0.001552
      7.48536      3.08074     15.48875        -0.002468      0.006013     -0.002273
     -2.71588      5.21330      5.11425         0.001971     -0.004486      0.000194
     -2.82104      5.35566     12.03867        -0.000194     -0.003014      0.003676
     -2.72554      5.22341     18.94504         0.001904     -0.004427     -0.001544
      3.16003      4.97223      1.66799        -0.002547     -0.003877     -0.001339
      3.11057      4.87800      8.56817        -0.001034     -0.005060      0.001543
      3.14148      4.94214     15.48875        -0.003970     -0.005147     -0.002246
      1.61917      3.31374      5.11425         0.002897      0.003908      0.000192
      1.54845      3.15149     12.03866         0.002672      0.001309      0.003663
      1.61524      3.30031     18.94504         0.002878      0.003871     -0.001548
      9.55215      0.00000      6.43396        -0.000001      0.000001      0.001911
      4.77608      8.27241     20.13397        -0.000001     -0.000002      0.002284
      0.00000      0.00000      2.87009        -0.000001      0.000000     -0.004116
     -4.77608      8.27241     16.81297         0.000001     -0.000003     -0.000406
 -----------------------------------------------------------------------------------
    total drift:                               -0.000084      0.000050     -0.004337


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09598381 eV

  energy  without entropy=     -918.09598381  energy(sigma->0) =     -918.09598381
 
 d Force = 0.1369449E-03[ 0.124E-03, 0.150E-03]  d Energy = 0.1414162E-03-0.447E-05
 d Force = 0.7462030E-01[ 0.745E-01, 0.747E-01]  d Ewald  = 0.7462406E-01-0.376E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.66995     -0.00102     -0.00005
     -0.00102    -42.67142      0.00004
     -0.00005      0.00004    -45.67550
  FORCES: max atom, RMS     0.021165    0.008120
  FORCE total and by dimension    0.092225    0.021165
  Stress total and by dimension   75.682404   45.675500
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.164E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0597
 eigenvalue spectrum of G is  1.0594  1.0599  1.0599


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60720.66 KBytes
  max/ min on nodes  :       5675.41       4738.44

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.80: real time    7.84


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.82: real time    1.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    1.91

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1445040E-03  (-0.1622536E-01)
 number of electron     856.0000019 magnetization 
 augmentation part      122.1203275 magnetization 

 Broyden mixing:
  rms(total) = 0.70059E-02    rms(broyden)= 0.69566E-02
  rms(prec ) = 0.71737E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.99798362
  -Hartree energ DENC   =    -17844.55527415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31186240
  PAW double counting   =    101286.87047886  -101280.15976781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.09770380
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09612884 eV

  energy without entropy =     -918.09612884  energy(sigma->0) =     -918.09612884


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




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3644292E-03  (-0.4096727E-03)
 number of electron     856.0000019 magnetization 
 augmentation part      122.1204218 magnetization 

 Broyden mixing:
  rms(total) = 0.33162E-02    rms(broyden)= 0.33027E-02
  rms(prec ) = 0.35175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8717
  0.8717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.99798362
  -Hartree energ DENC   =    -17844.53234175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31059181
  PAW double counting   =    101286.18429284  -101279.47299767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.12031417
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09649327 eV

  energy without entropy =     -918.09649327  energy(sigma->0) =     -918.09649327


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




----------------------------------------- Iteration    5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5200
 total energy-change (2. order) : 0.3271014E-04  (-0.1340215E-04)
 number of electron     856.0000019 magnetization 
 augmentation part      122.1205055 magnetization 

 Broyden mixing:
  rms(total) = 0.22380E-02    rms(broyden)= 0.22365E-02
  rms(prec ) = 0.23913E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6360
  1.0482  2.2239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.99798362
  -Hartree energ DENC   =    -17844.53094755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31041501
  PAW double counting   =    101285.86311952  -101279.15219451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.12112870
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09646056 eV

  energy without entropy =     -918.09646056  energy(sigma->0) =     -918.09646056


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




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.31

 eigenvalue-minimisations  :  4255
 total energy-change (2. order) : 0.7740950E-05  (-0.1232021E-04)
 number of electron     856.0000019 magnetization 
 augmentation part      122.1206216 magnetization 

 Broyden mixing:
  rms(total) = 0.10060E-02    rms(broyden)= 0.10050E-02
  rms(prec ) = 0.10697E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2488
  2.1095  0.9691  0.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.99798362
  -Hartree energ DENC   =    -17844.53795574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31015685
  PAW double counting   =    101285.27580468  -101278.56647175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.11226252
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09645282 eV

  energy without entropy =     -918.09645282  energy(sigma->0) =     -918.09645282


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  4622
 total energy-change (2. order) : 0.3570414E-05  (-0.6156224E-06)
 number of electron     856.0000019 magnetization 
 augmentation part      122.1206351 magnetization 

 Broyden mixing:
  rms(total) = 0.58703E-03    rms(broyden)= 0.58697E-03
  rms(prec ) = 0.62262E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3708
  2.0564  1.2264  1.2264  0.9739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.99798362
  -Hartree energ DENC   =    -17844.53843750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31014124
  PAW double counting   =    101285.31900589  -101278.60961118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.11182336
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09644925 eV

  energy without entropy =     -918.09644925  energy(sigma->0) =     -918.09644925


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




----------------------------------------- Iteration    5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.77: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4332
 total energy-change (2. order) : 0.3891182E-07  (-0.1071193E-05)
 number of electron     856.0000019 magnetization 
 augmentation part      122.1205743 magnetization 

 Broyden mixing:
  rms(total) = 0.27665E-03    rms(broyden)= 0.27613E-03
  rms(prec ) = 0.29935E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3208
  2.3470  1.0101  1.0101  1.1185  1.1185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.99798362
  -Hartree energ DENC   =    -17844.54118511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31021316
  PAW double counting   =    101285.35431630  -101278.64500201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.10906722
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09644921 eV

  energy without entropy =     -918.09644921  energy(sigma->0) =     -918.09644921


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




----------------------------------------- Iteration    5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.53: real time    0.53
    ORTHCH:  cpu time    0.20: real time    0.20
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  2565
 total energy-change (2. order) : 0.2482411E-06  (-0.1460419E-06)
 number of electron     856.0000019 magnetization 
 augmentation part      122.1205743 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.99798362
  -Hartree energ DENC   =    -17844.54135418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.31009805
  PAW double counting   =    101285.30881239  -101278.59957033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.10871055
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09644896 eV

  energy without entropy =     -918.09644896  energy(sigma->0) =     -918.09644896


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4706       2 -71.2887       3 -71.8329       4 -71.2104       5 -71.9486
       6 -71.5597       7 -71.4706       8 -71.2887       9 -71.8329      10 -71.2103
      11 -71.9487      12 -71.5597      13 -71.4706      14 -71.2887      15 -71.8329
      16 -71.2104      17 -71.9486      18 -71.5597      19 -71.2949      20 -71.8522
      21 -71.6498      22 -71.3626      23 -71.4552      24 -71.7473      25 -71.2949
      26 -71.8522      27 -71.6498      28 -71.3626      29 -71.4552      30 -71.7472
      31 -71.2949      32 -71.8522      33 -71.6498      34 -71.3626      35 -71.4552
      36 -71.7473      37 -71.6598      38 -71.5617      39 -72.0228      40 -71.4941
      41 -72.1945      42 -71.8458      43 -71.6598      44 -71.5617      45 -72.0228
      46 -71.4941      47 -72.1945      48 -71.8458      49 -71.6598      50 -71.5617
      51 -72.0228      52 -71.4941      53 -72.1945      54 -71.8458      55 -71.6428
      56 -71.4504      57 -71.9916      58 -71.4553      59 -72.2908      60 -71.8243
      61 -71.6428      62 -71.4504      63 -71.9916      64 -71.4553      65 -72.2908
      66 -71.8243      67 -71.6428      68 -71.4504      69 -71.9916      70 -71.4553
      71 -72.2908      72 -71.8243      73 -71.1025      74 -68.7524      75 -71.4093
      76 -70.4296      77 -71.3069      78 -44.5285      79 -43.9156      80 -44.8424
      81 -44.3407      82 -45.3392      83 -44.7253      84 -44.5285      85 -43.9156
      86 -44.8424      87 -44.3407      88 -45.3392      89 -44.7253      90 -44.5285
      91 -43.9156      92 -44.8424      93 -44.3407      94 -45.3392      95 -44.7252
      96 -44.6649      97 -45.3510      98 -44.9282      99 -44.5826     100 -45.2791
     101 -44.8865     102 -44.7658     103 -44.9613     104 -45.0974     105 -44.6539
     106 -44.9988     107 -45.0438     108 -86.4806     109 -86.3772     110 -86.8381
     111 -86.3109     112 -87.0129     113 -86.6661     114 -86.4806     115 -86.3772
     116 -86.8381     117 -86.3109     118 -87.0129     119 -86.6660     120 -86.4806
     121 -86.3772     122 -86.8381     123 -86.3109     124 -87.0129     125 -86.6660
     126 -34.2660     127 -36.0110     128 -35.7972     129 -36.0677
 
 
 
 E-fermi :   3.3104     XC(G=0):  -9.9341     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4725      2.00000
      2     -36.4698      2.00000
      3     -36.4698      2.00000
      4     -36.4668      2.00000
      5     -36.3955      2.00000
      6     -36.2121      2.00000
      7     -36.1625      2.00000
      8     -36.1282      2.00000
      9     -36.0786      2.00000
     10     -36.0421      2.00000
     11     -36.0045      2.00000
     12     -35.9728      2.00000
     13     -35.9694      2.00000
     14     -35.9694      2.00000
     15     -35.8791      2.00000
     16     -35.8524      2.00000
     17     -35.8498      2.00000
     18     -35.8498      2.00000
     19     -35.7830      2.00000
     20     -35.7690      2.00000
     21     -35.7015      2.00000
     22     -35.6563      2.00000
     23     -35.6536      2.00000
     24     -35.6536      2.00000
     25     -35.4664      2.00000
     26     -35.4632      2.00000
     27     -35.4632      2.00000
     28     -35.0638      2.00000
     29     -35.0554      2.00000
     30     -35.0554      2.00000
     31     -18.6811      2.00000
     32     -18.6811      2.00000
     33     -18.6684      2.00000
     34     -18.5674      2.00000
     35     -18.5071      2.00000
     36     -18.5071      2.00000
     37     -18.3749      2.00000
     38     -18.3127      2.00000
     39     -18.3127      2.00000
     40     -18.1917      2.00000
     41     -18.1784      2.00000
     42     -18.1287      2.00000
     43     -18.1287      2.00000
     44     -18.1031      2.00000
     45     -18.1031      2.00000
     46     -18.0152      2.00000
     47     -17.9346      2.00000
     48     -17.9346      2.00000
     49     -17.8527      2.00000
     50     -17.7699      2.00000
     51     -17.7594      2.00000
     52     -17.7594      2.00000
     53     -17.6716      2.00000
     54     -17.6105      2.00000
     55     -17.6051      2.00000
     56     -17.6051      2.00000
     57     -17.5332      2.00000
     58     -17.5332      2.00000
     59     -17.5159      2.00000
     60     -17.4898      2.00000
     61     -17.4898      2.00000
     62     -17.4475      2.00000
     63     -17.4292      2.00000
     64     -17.3875      2.00000
     65     -17.3875      2.00000
     66     -17.3555      2.00000
     67     -17.3336      2.00000
     68     -17.3260      2.00000
     69     -17.3260      2.00000
     70     -17.2737      2.00000
     71     -17.2737      2.00000
     72     -17.2690      2.00000
     73     -17.2579      2.00000
     74     -17.2579      2.00000
     75     -17.2045      2.00000
     76     -17.2045      2.00000
     77     -17.2006      2.00000
     78     -17.1831      2.00000
     79     -17.1481      2.00000
     80     -17.1481      2.00000
     81     -17.1179      2.00000
     82     -17.1152      2.00000
     83     -17.1152      2.00000
     84     -17.0974      2.00000
     85     -17.0836      2.00000
     86     -17.0836      2.00000
     87     -17.0674      2.00000
     88     -17.0665      2.00000
     89     -17.0665      2.00000
     90     -17.0383      2.00000
     91     -17.0383      2.00000
     92     -17.0220      2.00000
     93     -17.0092      2.00000
     94     -16.9973      2.00000
     95     -16.9973      2.00000
     96     -16.9715      2.00000
     97     -16.9515      2.00000
     98     -16.9515      2.00000
     99     -16.9272      2.00000
    100     -16.9209      2.00000
    101     -16.9209      2.00000
    102     -16.8950      2.00000
    103     -16.8950      2.00000
    104     -16.8691      2.00000
    105     -16.8691      2.00000
    106     -16.8609      2.00000
    107     -16.8163      2.00000
    108     -16.8163      2.00000
    109     -16.8121      2.00000
    110     -16.7856      2.00000
    111     -16.7856      2.00000
    112     -16.7798      2.00000
    113     -16.7647      2.00000
    114     -16.7647      2.00000
    115     -16.7637      2.00000
    116     -16.7315      2.00000
    117     -16.7045      2.00000
    118     -16.7045      2.00000
    119     -16.6614      2.00000
    120     -16.6251      2.00000
    121     -16.6251      2.00000
    122     -16.5893      2.00000
    123     -16.5892      2.00000
    124     -16.5556      2.00000
    125     -16.5526      2.00000
    126     -16.5526      2.00000
    127     -16.4930      2.00000
    128     -16.4075      2.00000
    129     -16.4075      2.00000
    130     -16.3862      2.00000
    131     -16.2861      2.00000
    132     -16.2861      2.00000
    133     -16.2623      2.00000
    134     -16.2507      2.00000
    135     -16.2507      2.00000
    136     -16.2029      2.00000
    137     -16.0689      2.00000
    138     -16.0689      2.00000
    139     -15.8407      2.00000
    140     -15.8262      2.00000
    141     -15.8262      2.00000
    142     -15.7206      2.00000
    143     -15.7206      2.00000
    144     -15.6848      2.00000
    145     -15.6148      2.00000
    146     -15.6102      2.00000
    147     -15.6102      2.00000
    148     -15.5238      2.00000
    149     -15.5238      2.00000
    150     -15.4962      2.00000
    151     -15.4566      2.00000
    152     -15.4502      2.00000
    153     -15.4502      2.00000
    154     -15.4423      2.00000
    155     -15.4334      2.00000
    156     -15.4334      2.00000
    157     -15.4298      2.00000
    158     -15.4010      2.00000
    159     -15.4010      2.00000
    160     -15.3029      2.00000
    161     -15.3029      2.00000
    162     -15.2805      2.00000
    163     -15.2704      2.00000
    164     -15.2451      2.00000
    165     -15.2451      2.00000
    166     -15.2264      2.00000
    167     -15.2147      2.00000
    168     -15.2147      2.00000
    169     -15.1620      2.00000
    170     -15.1620      2.00000
    171     -15.1480      2.00000
    172     -15.1161      2.00000
    173     -15.1161      2.00000
    174     -15.0967      2.00000
    175     -15.0628      2.00000
    176     -15.0628      2.00000
    177     -15.0514      2.00000
    178     -15.0312      2.00000
    179     -15.0312      2.00000
    180     -15.0157      2.00000
    181     -14.9755      2.00000
    182     -14.9755      2.00000
    183     -14.9704      2.00000
    184     -14.9593      2.00000
    185     -14.9278      2.00000
    186     -14.9278      2.00000
    187     -14.9213      2.00000
    188     -14.8761      2.00000
    189     -14.8761      2.00000
    190     -14.8642      2.00000
    191     -14.8242      2.00000
    192     -14.7973      2.00000
    193     -14.7973      2.00000
    194     -14.7950      2.00000
    195     -14.6662      2.00000
    196     -13.9042      2.00000
    197     -10.8715      2.00000
    198      -5.6178      2.00000
    199      -5.3624      2.00000
    200      -5.3390      2.00000
    201      -5.3390      2.00000
    202      -5.1852      2.00000
    203      -5.1719      2.00000
    204      -5.1719      2.00000
    205      -5.0150      2.00000
    206      -5.0003      2.00000
    207      -5.0003      2.00000
    208      -4.9044      2.00000
    209      -4.8198      2.00000
    210      -4.8198      2.00000
    211      -4.7261      2.00000
    212      -4.7261      2.00000
    213      -4.7005      2.00000
    214      -4.6268      2.00000
    215      -4.6268      2.00000
    216      -3.4145      2.00000
    217      -3.4145      2.00000
    218      -3.4040      2.00000
    219      -3.3011      2.00000
    220      -3.3011      2.00000
    221      -3.2894      2.00000
    222      -3.2344      2.00000
    223      -3.1449      2.00000
    224      -3.1363      2.00000
    225      -3.1363      2.00000
    226      -3.0946      2.00000
    227      -3.0292      2.00000
    228      -3.0292      2.00000
    229      -3.0105      2.00000
    230      -2.9834      2.00000
    231      -2.9834      2.00000
    232      -2.9363      2.00000
    233      -2.9363      2.00000
    234      -2.9251      2.00000
    235      -2.8881      2.00000
    236      -2.8764      2.00000
    237      -2.8546      2.00000
    238      -2.8546      2.00000
    239      -2.8417      2.00000
    240      -2.8417      2.00000
    241      -2.7926      2.00000
    242      -2.7846      2.00000
    243      -2.7846      2.00000
    244      -2.7536      2.00000
    245      -2.7297      2.00000
    246      -2.7297      2.00000
    247      -2.6722      2.00000
    248      -2.6716      2.00000
    249      -2.6716      2.00000
    250      -2.6422      2.00000
    251      -2.6062      2.00000
    252      -2.6062      2.00000
    253      -2.6004      2.00000
    254      -2.5176      2.00000
    255      -2.5176      2.00000
    256      -2.5169      2.00000
    257      -2.4831      2.00000
    258      -2.4557      2.00000
    259      -2.4557      2.00000
    260      -2.4335      2.00000
    261      -2.4247      2.00000
    262      -2.4247      2.00000
    263      -2.3630      2.00000
    264      -2.3298      2.00000
    265      -2.3298      2.00000
    266      -2.3035      2.00000
    267      -2.2497      2.00000
    268      -2.2497      2.00000
    269      -2.2177      2.00000
    270      -2.1969      2.00000
    271      -2.1969      2.00000
    272      -1.9906      2.00000
    273      -1.5177      2.00000
    274      -1.4788      2.00000
    275      -1.3238      2.00000
    276      -1.2732      2.00000
    277      -1.2387      2.00000
    278      -1.2387      2.00000
    279      -1.1234      2.00000
    280      -1.0402      2.00000
    281      -1.0402      2.00000
    282      -1.0279      2.00000
    283      -0.9577      2.00000
    284      -0.9272      2.00000
    285      -0.8879      2.00000
    286      -0.8758      2.00000
    287      -0.8758      2.00000
    288      -0.8438      2.00000
    289      -0.8178      2.00000
    290      -0.8178      2.00000
    291      -0.7577      2.00000
    292      -0.7577      2.00000
    293      -0.7463      2.00000
    294      -0.7326      2.00000
    295      -0.7326      2.00000
    296      -0.7017      2.00000
    297      -0.7017      2.00000
    298      -0.6445      2.00000
    299      -0.6181      2.00000
    300      -0.6181      2.00000
    301      -0.6082      2.00000
    302      -0.5856      2.00000
    303      -0.5856      2.00000
    304      -0.5301      2.00000
    305      -0.5208      2.00000
    306      -0.5208      2.00000
    307      -0.5015      2.00000
    308      -0.5015      2.00000
    309      -0.4869      2.00000
    310      -0.4557      2.00000
    311      -0.4083      2.00000
    312      -0.4083      2.00000
    313      -0.3988      2.00000
    314      -0.3619      2.00000
    315      -0.3619      2.00000
    316      -0.3398      2.00000
    317      -0.3398      2.00000
    318      -0.3043      2.00000
    319      -0.3043      2.00000
    320      -0.2698      2.00000
    321      -0.2698      2.00000
    322      -0.2658      2.00000
    323      -0.2380      2.00000
    324      -0.1961      2.00000
    325      -0.1961      2.00000
    326      -0.1739      2.00000
    327      -0.1739      2.00000
    328      -0.1274      2.00000
    329      -0.1274      2.00000
    330      -0.1132      2.00000
    331      -0.0853      2.00000
    332      -0.0853      2.00000
    333      -0.0545      2.00000
    334      -0.0377      2.00000
    335      -0.0377      2.00000
    336      -0.0135      2.00000
    337       0.0252      2.00000
    338       0.0252      2.00000
    339       0.0522      2.00000
    340       0.0667      2.00000
    341       0.0667      2.00000
    342       0.0959      2.00000
    343       0.1668      2.00000
    344       0.1668      2.00000
    345       0.1773      2.00000
    346       0.1957      2.00000
    347       0.1961      2.00000
    348       0.1961      2.00000
    349       0.2075      2.00000
    350       0.2927      2.00000
    351       0.2927      2.00000
    352       0.3330      2.00000
    353       0.3330      2.00000
    354       0.3474      2.00000
    355       0.3602      2.00000
    356       0.4106      2.00000
    357       0.4106      2.00000
    358       0.4928      2.00000
    359       0.4928      2.00000
    360       0.5501      2.00000
    361       0.6363      2.00000
    362       0.6533      2.00000
    363       0.6533      2.00000
    364       0.6815      2.00000
    365       0.6815      2.00000
    366       0.7093      2.00000
    367       0.8090      2.00000
    368       0.8090      2.00000
    369       0.8516      2.00000
    370       0.8516      2.00000
    371       0.9087      2.00000
    372       0.9349      2.00000
    373       0.9349      2.00000
    374       0.9700      2.00000
    375       0.9851      2.00000
    376       0.9851      2.00000
    377       1.0222      2.00000
    378       1.0222      2.00000
    379       1.0229      2.00000
    380       1.0407      2.00000
    381       1.0407      2.00000
    382       1.1120      2.00000
    383       1.1797      2.00000
    384       1.1797      2.00000
    385       1.1824      2.00000
    386       1.2241      2.00000
    387       1.2314      2.00000
    388       1.2314      2.00000
    389       1.2787      2.00000
    390       1.2787      2.00000
    391       1.2878      2.00000
    392       1.3184      2.00000
    393       1.3184      2.00000
    394       1.3666      2.00000
    395       1.3666      2.00000
    396       1.3843      2.00000
    397       1.4013      2.00000
    398       1.4013      2.00000
    399       1.4062      2.00000
    400       1.4321      2.00000
    401       1.4321      2.00000
    402       1.4364      2.00000
    403       1.4780      2.00000
    404       1.4780      2.00000
    405       1.4803      2.00000
    406       1.5141      2.00000
    407       1.5141      2.00000
    408       1.5398      2.00000
    409       1.5832      2.00000
    410       1.5832      2.00000
    411       1.6078      2.00000
    412       1.6078      2.00000
    413       1.6118      2.00000
    414       1.6557      2.00000
    415       1.6812      2.00000
    416       1.6812      2.00000
    417       1.7458      2.00000
    418       1.7458      2.00000
    419       1.7923      2.00000
    420       1.8588      2.00000
    421       1.9173      2.00000
    422       1.9173      2.00000
    423       1.9729      2.00000
    424       2.0056      2.00000
    425       2.0057      2.00000
    426       2.9651      2.00000
    427       2.9651      2.00000
    428       3.0541      2.00000
    429       6.2466      0.00000
    430       7.3100      0.00000
    431       7.8305      0.00000
    432       7.9552      0.00000
    433       7.9796      0.00000
    434       7.9796      0.00000
    435       8.0105      0.00000
    436       8.2502      0.00000
    437       8.3120      0.00000
    438       8.3120      0.00000
    439       8.3548      0.00000
    440       8.4401      0.00000
    441       8.4889      0.00000
    442       8.4928      0.00000
    443       8.4928      0.00000
    444       8.5226      0.00000
    445       8.5613      0.00000
    446       8.5613      0.00000
    447       8.6376      0.00000
    448       8.6376      0.00000
    449       8.6483      0.00000
    450       8.6862      0.00000
    451       8.6862      0.00000
    452       8.7055      0.00000
    453       8.7460      0.00000
    454       8.7460      0.00000
    455       8.7498      0.00000
    456       8.8080      0.00000
    457       8.8080      0.00000
    458       8.8140      0.00000
    459       8.8926      0.00000
    460       8.8926      0.00000
    461       8.9074      0.00000
    462       8.9437      0.00000
    463       8.9437      0.00000
    464       8.9447      0.00000
    465       9.0034      0.00000
    466       9.0034      0.00000
    467       9.0293      0.00000
    468       9.0774      0.00000
    469       9.0774      0.00000
    470       9.1062      0.00000
    471       9.1062      0.00000
    472       9.1729      0.00000
    473       9.1862      0.00000
    474       9.1862      0.00000
    475       9.1995      0.00000
    476       9.2184      0.00000
    477       9.2184      0.00000
    478       9.2404      0.00000
    479       9.2404      0.00000
    480       9.2937      0.00000
    481       9.3015      0.00000
    482       9.3015      0.00000
    483       9.3182      0.00000
    484       9.3271      0.00000
    485       9.3271      0.00000
    486       9.3644      0.00000
    487       9.3644      0.00000
    488       9.3910      0.00000
    489       9.3910      0.00000
    490       9.4270      0.00000
    491       9.4379      0.00000
    492       9.4379      0.00000
    493       9.4611      0.00000
    494       9.4611      0.00000
    495       9.4621      0.00000
    496       9.4948      0.00000
    497       9.4949      0.00000
    498       9.5222      0.00000
    499       9.5552      0.00000
    500       9.5553      0.00000
    501       9.5876      0.00000
    502       9.6127      0.00000
    503       9.6129      0.00000
    504       9.6507      0.00000
    505       9.6511      0.00000
    506       9.6642      0.00000
    507       9.6650      0.00000
    508       9.6679      0.00000
    509       9.7197      0.00000
    510       9.7203      0.00000
    511       9.7480      0.00000
    512       9.7504      0.00000
    513       9.7613      0.00000
    514       9.7769      0.00000
    515       9.7796      0.00000
    516       9.8111      0.00000
    517       9.8320      0.00000
    518       9.8353      0.00000
    519       9.8503      0.00000
    520       9.8779      0.00000
    521       9.8928      0.00000
    522       9.9301      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4722      2.00000
      2     -36.4702      2.00000
      3     -36.4699      2.00000
      4     -36.4666      2.00000
      5     -36.3955      2.00000
      6     -36.2121      2.00000
      7     -36.1625      2.00000
      8     -36.1282      2.00000
      9     -36.0786      2.00000
     10     -36.0421      2.00000
     11     -36.0045      2.00000
     12     -35.9728      2.00000
     13     -35.9694      2.00000
     14     -35.9694      2.00000
     15     -35.8791      2.00000
     16     -35.8524      2.00000
     17     -35.8497      2.00000
     18     -35.8497      2.00000
     19     -35.7830      2.00000
     20     -35.7690      2.00000
     21     -35.7015      2.00000
     22     -35.6563      2.00000
     23     -35.6536      2.00000
     24     -35.6535      2.00000
     25     -35.4664      2.00000
     26     -35.4632      2.00000
     27     -35.4632      2.00000
     28     -35.0638      2.00000
     29     -35.0554      2.00000
     30     -35.0554      2.00000
     31     -18.7365      2.00000
     32     -18.6670      2.00000
     33     -18.6140      2.00000
     34     -18.5865      2.00000
     35     -18.5112      2.00000
     36     -18.4801      2.00000
     37     -18.4040      2.00000
     38     -18.3221      2.00000
     39     -18.2797      2.00000
     40     -18.2182      2.00000
     41     -18.1795      2.00000
     42     -18.1365      2.00000
     43     -18.1201      2.00000
     44     -18.1018      2.00000
     45     -18.0876      2.00000
     46     -18.0505      2.00000
     47     -17.9621      2.00000
     48     -17.9012      2.00000
     49     -17.8295      2.00000
     50     -17.8128      2.00000
     51     -17.7530      2.00000
     52     -17.6844      2.00000
     53     -17.6630      2.00000
     54     -17.6016      2.00000
     55     -17.5902      2.00000
     56     -17.5780      2.00000
     57     -17.5667      2.00000
     58     -17.5524      2.00000
     59     -17.5183      2.00000
     60     -17.5026      2.00000
     61     -17.4587      2.00000
     62     -17.4523      2.00000
     63     -17.4274      2.00000
     64     -17.4068      2.00000
     65     -17.3754      2.00000
     66     -17.3484      2.00000
     67     -17.3326      2.00000
     68     -17.3180      2.00000
     69     -17.3082      2.00000
     70     -17.2871      2.00000
     71     -17.2741      2.00000
     72     -17.2685      2.00000
     73     -17.2591      2.00000
     74     -17.2427      2.00000
     75     -17.2322      2.00000
     76     -17.2249      2.00000
     77     -17.1876      2.00000
     78     -17.1741      2.00000
     79     -17.1539      2.00000
     80     -17.1462      2.00000
     81     -17.1387      2.00000
     82     -17.1229      2.00000
     83     -17.1147      2.00000
     84     -17.0983      2.00000
     85     -17.0884      2.00000
     86     -17.0796      2.00000
     87     -17.0723      2.00000
     88     -17.0651      2.00000
     89     -17.0587      2.00000
     90     -17.0512      2.00000
     91     -17.0391      2.00000
     92     -17.0224      2.00000
     93     -17.0125      2.00000
     94     -17.0024      2.00000
     95     -16.9870      2.00000
     96     -16.9785      2.00000
     97     -16.9588      2.00000
     98     -16.9499      2.00000
     99     -16.9303      2.00000
    100     -16.9255      2.00000
    101     -16.9081      2.00000
    102     -16.8961      2.00000
    103     -16.8832      2.00000
    104     -16.8788      2.00000
    105     -16.8718      2.00000
    106     -16.8554      2.00000
    107     -16.8457      2.00000
    108     -16.8286      2.00000
    109     -16.8215      2.00000
    110     -16.8025      2.00000
    111     -16.7809      2.00000
    112     -16.7731      2.00000
    113     -16.7625      2.00000
    114     -16.7554      2.00000
    115     -16.7377      2.00000
    116     -16.7190      2.00000
    117     -16.7127      2.00000
    118     -16.7037      2.00000
    119     -16.6803      2.00000
    120     -16.6405      2.00000
    121     -16.6240      2.00000
    122     -16.5988      2.00000
    123     -16.5750      2.00000
    124     -16.5716      2.00000
    125     -16.5509      2.00000
    126     -16.5212      2.00000
    127     -16.4781      2.00000
    128     -16.4272      2.00000
    129     -16.4172      2.00000
    130     -16.3866      2.00000
    131     -16.2927      2.00000
    132     -16.2855      2.00000
    133     -16.2730      2.00000
    134     -16.2659      2.00000
    135     -16.2402      2.00000
    136     -16.1827      2.00000
    137     -16.0725      2.00000
    138     -16.0336      2.00000
    139     -15.8496      2.00000
    140     -15.8296      2.00000
    141     -15.7820      2.00000
    142     -15.7281      2.00000
    143     -15.6904      2.00000
    144     -15.6728      2.00000
    145     -15.6505      2.00000
    146     -15.6282      2.00000
    147     -15.5976      2.00000
    148     -15.5467      2.00000
    149     -15.5245      2.00000
    150     -15.5051      2.00000
    151     -15.4918      2.00000
    152     -15.4606      2.00000
    153     -15.4489      2.00000
    154     -15.4438      2.00000
    155     -15.4228      2.00000
    156     -15.4209      2.00000
    157     -15.4154      2.00000
    158     -15.3997      2.00000
    159     -15.3823      2.00000
    160     -15.3145      2.00000
    161     -15.3007      2.00000
    162     -15.2963      2.00000
    163     -15.2747      2.00000
    164     -15.2552      2.00000
    165     -15.2379      2.00000
    166     -15.2329      2.00000
    167     -15.2076      2.00000
    168     -15.1936      2.00000
    169     -15.1764      2.00000
    170     -15.1645      2.00000
    171     -15.1366      2.00000
    172     -15.1301      2.00000
    173     -15.1142      2.00000
    174     -15.1052      2.00000
    175     -15.0819      2.00000
    176     -15.0613      2.00000
    177     -15.0485      2.00000
    178     -15.0274      2.00000
    179     -15.0177      2.00000
    180     -15.0162      2.00000
    181     -14.9965      2.00000
    182     -14.9733      2.00000
    183     -14.9576      2.00000
    184     -14.9534      2.00000
    185     -14.9450      2.00000
    186     -14.9231      2.00000
    187     -14.9122      2.00000
    188     -14.8793      2.00000
    189     -14.8597      2.00000
    190     -14.8585      2.00000
    191     -14.8331      2.00000
    192     -14.8025      2.00000
    193     -14.7929      2.00000
    194     -14.7767      2.00000
    195     -14.6596      2.00000
    196     -13.8983      2.00000
    197     -10.8696      2.00000
    198      -5.5053      2.00000
    199      -5.4247      2.00000
    200      -5.3543      2.00000
    201      -5.3043      2.00000
    202      -5.2069      2.00000
    203      -5.1825      2.00000
    204      -5.1272      2.00000
    205      -5.0310      2.00000
    206      -5.0116      2.00000
    207      -4.9553      2.00000
    208      -4.8826      2.00000
    209      -4.8559      2.00000
    210      -4.8340      2.00000
    211      -4.7584      2.00000
    212      -4.7352      2.00000
    213      -4.7134      2.00000
    214      -4.6412      2.00000
    215      -4.5798      2.00000
    216      -3.6531      2.00000
    217      -3.5546      2.00000
    218      -3.3884      2.00000
    219      -3.3572      2.00000
    220      -3.3089      2.00000
    221      -3.2570      2.00000
    222      -3.2052      2.00000
    223      -3.1742      2.00000
    224      -3.1684      2.00000
    225      -3.1164      2.00000
    226      -3.1079      2.00000
    227      -3.0812      2.00000
    228      -3.0663      2.00000
    229      -3.0468      2.00000
    230      -3.0090      2.00000
    231      -3.0067      2.00000
    232      -2.9795      2.00000
    233      -2.9700      2.00000
    234      -2.9322      2.00000
    235      -2.9256      2.00000
    236      -2.8971      2.00000
    237      -2.8838      2.00000
    238      -2.8498      2.00000
    239      -2.8146      2.00000
    240      -2.8093      2.00000
    241      -2.7867      2.00000
    242      -2.7843      2.00000
    243      -2.7642      2.00000
    244      -2.7395      2.00000
    245      -2.7359      2.00000
    246      -2.7079      2.00000
    247      -2.6884      2.00000
    248      -2.6482      2.00000
    249      -2.6365      2.00000
    250      -2.6216      2.00000
    251      -2.6130      2.00000
    252      -2.5769      2.00000
    253      -2.5661      2.00000
    254      -2.5611      2.00000
    255      -2.5168      2.00000
    256      -2.4977      2.00000
    257      -2.4795      2.00000
    258      -2.4598      2.00000
    259      -2.4392      2.00000
    260      -2.4240      2.00000
    261      -2.4052      2.00000
    262      -2.3921      2.00000
    263      -2.3511      2.00000
    264      -2.3012      2.00000
    265      -2.2688      2.00000
    266      -2.2590      2.00000
    267      -2.2095      2.00000
    268      -2.2049      2.00000
    269      -2.1412      2.00000
    270      -2.1310      2.00000
    271      -2.1153      2.00000
    272      -1.9795      2.00000
    273      -1.5124      2.00000
    274      -1.3683      2.00000
    275      -1.2793      2.00000
    276      -1.2117      2.00000
    277      -1.1840      2.00000
    278      -1.1660      2.00000
    279      -1.1517      2.00000
    280      -1.0470      2.00000
    281      -1.0037      2.00000
    282      -0.9870      2.00000
    283      -0.9576      2.00000
    284      -0.9361      2.00000
    285      -0.9036      2.00000
    286      -0.8740      2.00000
    287      -0.8509      2.00000
    288      -0.8338      2.00000
    289      -0.8167      2.00000
    290      -0.8048      2.00000
    291      -0.7865      2.00000
    292      -0.7719      2.00000
    293      -0.7599      2.00000
    294      -0.7504      2.00000
    295      -0.7150      2.00000
    296      -0.6999      2.00000
    297      -0.6878      2.00000
    298      -0.6499      2.00000
    299      -0.6387      2.00000
    300      -0.6116      2.00000
    301      -0.5968      2.00000
    302      -0.5741      2.00000
    303      -0.5612      2.00000
    304      -0.5370      2.00000
    305      -0.5246      2.00000
    306      -0.5161      2.00000
    307      -0.4912      2.00000
    308      -0.4765      2.00000
    309      -0.4513      2.00000
    310      -0.4451      2.00000
    311      -0.4301      2.00000
    312      -0.4141      2.00000
    313      -0.4127      2.00000
    314      -0.3801      2.00000
    315      -0.3634      2.00000
    316      -0.3571      2.00000
    317      -0.3398      2.00000
    318      -0.3321      2.00000
    319      -0.3112      2.00000
    320      -0.3080      2.00000
    321      -0.2868      2.00000
    322      -0.2479      2.00000
    323      -0.2401      2.00000
    324      -0.2197      2.00000
    325      -0.2132      2.00000
    326      -0.1958      2.00000
    327      -0.1863      2.00000
    328      -0.1804      2.00000
    329      -0.1514      2.00000
    330      -0.1342      2.00000
    331      -0.1159      2.00000
    332      -0.0929      2.00000
    333      -0.0825      2.00000
    334      -0.0668      2.00000
    335      -0.0517      2.00000
    336      -0.0446      2.00000
    337      -0.0110      2.00000
    338      -0.0001      2.00000
    339       0.0342      2.00000
    340       0.0502      2.00000
    341       0.0613      2.00000
    342       0.0924      2.00000
    343       0.1111      2.00000
    344       0.1385      2.00000
    345       0.1769      2.00000
    346       0.1827      2.00000
    347       0.2028      2.00000
    348       0.2219      2.00000
    349       0.2505      2.00000
    350       0.2858      2.00000
    351       0.3171      2.00000
    352       0.3301      2.00000
    353       0.3587      2.00000
    354       0.3863      2.00000
    355       0.4320      2.00000
    356       0.4481      2.00000
    357       0.4634      2.00000
    358       0.4980      2.00000
    359       0.5369      2.00000
    360       0.5967      2.00000
    361       0.6083      2.00000
    362       0.6263      2.00000
    363       0.6357      2.00000
    364       0.6808      2.00000
    365       0.6869      2.00000
    366       0.7275      2.00000
    367       0.7865      2.00000
    368       0.7974      2.00000
    369       0.8302      2.00000
    370       0.8777      2.00000
    371       0.9026      2.00000
    372       0.9470      2.00000
    373       0.9556      2.00000
    374       0.9605      2.00000
    375       0.9812      2.00000
    376       0.9920      2.00000
    377       1.0235      2.00000
    378       1.0342      2.00000
    379       1.0474      2.00000
    380       1.0744      2.00000
    381       1.1265      2.00000
    382       1.1356      2.00000
    383       1.1452      2.00000
    384       1.1561      2.00000
    385       1.1610      2.00000
    386       1.1862      2.00000
    387       1.1944      2.00000
    388       1.2023      2.00000
    389       1.2372      2.00000
    390       1.2608      2.00000
    391       1.2852      2.00000
    392       1.3005      2.00000
    393       1.3167      2.00000
    394       1.3379      2.00000
    395       1.3510      2.00000
    396       1.3673      2.00000
    397       1.3726      2.00000
    398       1.3961      2.00000
    399       1.4118      2.00000
    400       1.4177      2.00000
    401       1.4322      2.00000
    402       1.4493      2.00000
    403       1.4649      2.00000
    404       1.4767      2.00000
    405       1.4819      2.00000
    406       1.5139      2.00000
    407       1.5451      2.00000
    408       1.5596      2.00000
    409       1.5799      2.00000
    410       1.5891      2.00000
    411       1.6084      2.00000
    412       1.6284      2.00000
    413       1.6382      2.00000
    414       1.6598      2.00000
    415       1.6998      2.00000
    416       1.7136      2.00000
    417       1.7256      2.00000
    418       1.7521      2.00000
    419       1.7757      2.00000
    420       1.7788      2.00000
    421       1.8376      2.00000
    422       1.8932      2.00000
    423       1.9487      2.00000
    424       1.9681      2.00000
    425       2.0098      2.00000
    426       2.8793      2.00000
    427       2.9347      2.00000
    428       3.0617      2.00000
    429       6.5158      0.00000
    430       7.7067      0.00000
    431       7.7801      0.00000
    432       7.8802      0.00000
    433       7.9815      0.00000
    434       8.1077      0.00000
    435       8.1254      0.00000
    436       8.1866      0.00000
    437       8.2952      0.00000
    438       8.3295      0.00000
    439       8.3678      0.00000
    440       8.3809      0.00000
    441       8.4140      0.00000
    442       8.4541      0.00000
    443       8.4886      0.00000
    444       8.5271      0.00000
    445       8.5429      0.00000
    446       8.5876      0.00000
    447       8.5955      0.00000
    448       8.6470      0.00000
    449       8.6554      0.00000
    450       8.6656      0.00000
    451       8.7189      0.00000
    452       8.7418      0.00000
    453       8.7688      0.00000
    454       8.7871      0.00000
    455       8.8065      0.00000
    456       8.8120      0.00000
    457       8.8604      0.00000
    458       8.8695      0.00000
    459       8.8726      0.00000
    460       8.9025      0.00000
    461       8.9232      0.00000
    462       8.9358      0.00000
    463       8.9469      0.00000
    464       8.9812      0.00000
    465       9.0039      0.00000
    466       9.0095      0.00000
    467       9.0244      0.00000
    468       9.0512      0.00000
    469       9.0718      0.00000
    470       9.0949      0.00000
    471       9.1275      0.00000
    472       9.1416      0.00000
    473       9.1465      0.00000
    474       9.1622      0.00000
    475       9.1792      0.00000
    476       9.1940      0.00000
    477       9.2042      0.00000
    478       9.2146      0.00000
    479       9.2271      0.00000
    480       9.2415      0.00000
    481       9.2654      0.00000
    482       9.2795      0.00000
    483       9.2857      0.00000
    484       9.3018      0.00000
    485       9.3125      0.00000
    486       9.3243      0.00000
    487       9.3297      0.00000
    488       9.3573      0.00000
    489       9.3748      0.00000
    490       9.4060      0.00000
    491       9.4148      0.00000
    492       9.4374      0.00000
    493       9.4434      0.00000
    494       9.4519      0.00000
    495       9.4800      0.00000
    496       9.4864      0.00000
    497       9.4990      0.00000
    498       9.5094      0.00000
    499       9.5309      0.00000
    500       9.5425      0.00000
    501       9.5561      0.00000
    502       9.5710      0.00000
    503       9.5945      0.00000
    504       9.5984      0.00000
    505       9.6020      0.00000
    506       9.6308      0.00000
    507       9.6594      0.00000
    508       9.6656      0.00000
    509       9.6783      0.00000
    510       9.7180      0.00000
    511       9.7236      0.00000
    512       9.7305      0.00000
    513       9.7416      0.00000
    514       9.7578      0.00000
    515       9.7678      0.00000
    516       9.7782      0.00000
    517       9.8016      0.00000
    518       9.8131      0.00000
    519       9.8254      0.00000
    520       9.8749      0.00000
    521       9.8813      0.00000
    522       9.9137      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4722      2.00000
      2     -36.4702      2.00000
      3     -36.4699      2.00000
      4     -36.4666      2.00000
      5     -36.3955      2.00000
      6     -36.2121      2.00000
      7     -36.1625      2.00000
      8     -36.1282      2.00000
      9     -36.0786      2.00000
     10     -36.0421      2.00000
     11     -36.0045      2.00000
     12     -35.9728      2.00000
     13     -35.9694      2.00000
     14     -35.9694      2.00000
     15     -35.8791      2.00000
     16     -35.8524      2.00000
     17     -35.8497      2.00000
     18     -35.8497      2.00000
     19     -35.7830      2.00000
     20     -35.7690      2.00000
     21     -35.7015      2.00000
     22     -35.6563      2.00000
     23     -35.6536      2.00000
     24     -35.6535      2.00000
     25     -35.4664      2.00000
     26     -35.4632      2.00000
     27     -35.4632      2.00000
     28     -35.0638      2.00000
     29     -35.0554      2.00000
     30     -35.0554      2.00000
     31     -18.7365      2.00000
     32     -18.6670      2.00000
     33     -18.6140      2.00000
     34     -18.5865      2.00000
     35     -18.5112      2.00000
     36     -18.4801      2.00000
     37     -18.4040      2.00000
     38     -18.3221      2.00000
     39     -18.2797      2.00000
     40     -18.2182      2.00000
     41     -18.1795      2.00000
     42     -18.1365      2.00000
     43     -18.1201      2.00000
     44     -18.1018      2.00000
     45     -18.0876      2.00000
     46     -18.0505      2.00000
     47     -17.9621      2.00000
     48     -17.9012      2.00000
     49     -17.8295      2.00000
     50     -17.8128      2.00000
     51     -17.7530      2.00000
     52     -17.6844      2.00000
     53     -17.6630      2.00000
     54     -17.6016      2.00000
     55     -17.5902      2.00000
     56     -17.5780      2.00000
     57     -17.5667      2.00000
     58     -17.5524      2.00000
     59     -17.5183      2.00000
     60     -17.5026      2.00000
     61     -17.4587      2.00000
     62     -17.4523      2.00000
     63     -17.4274      2.00000
     64     -17.4068      2.00000
     65     -17.3754      2.00000
     66     -17.3484      2.00000
     67     -17.3326      2.00000
     68     -17.3180      2.00000
     69     -17.3082      2.00000
     70     -17.2871      2.00000
     71     -17.2741      2.00000
     72     -17.2685      2.00000
     73     -17.2591      2.00000
     74     -17.2427      2.00000
     75     -17.2322      2.00000
     76     -17.2249      2.00000
     77     -17.1876      2.00000
     78     -17.1741      2.00000
     79     -17.1539      2.00000
     80     -17.1462      2.00000
     81     -17.1387      2.00000
     82     -17.1229      2.00000
     83     -17.1147      2.00000
     84     -17.0983      2.00000
     85     -17.0884      2.00000
     86     -17.0796      2.00000
     87     -17.0723      2.00000
     88     -17.0651      2.00000
     89     -17.0587      2.00000
     90     -17.0512      2.00000
     91     -17.0391      2.00000
     92     -17.0224      2.00000
     93     -17.0125      2.00000
     94     -17.0024      2.00000
     95     -16.9870      2.00000
     96     -16.9785      2.00000
     97     -16.9588      2.00000
     98     -16.9499      2.00000
     99     -16.9303      2.00000
    100     -16.9255      2.00000
    101     -16.9081      2.00000
    102     -16.8961      2.00000
    103     -16.8832      2.00000
    104     -16.8788      2.00000
    105     -16.8717      2.00000
    106     -16.8554      2.00000
    107     -16.8457      2.00000
    108     -16.8286      2.00000
    109     -16.8215      2.00000
    110     -16.8025      2.00000
    111     -16.7809      2.00000
    112     -16.7731      2.00000
    113     -16.7625      2.00000
    114     -16.7554      2.00000
    115     -16.7377      2.00000
    116     -16.7190      2.00000
    117     -16.7127      2.00000
    118     -16.7037      2.00000
    119     -16.6803      2.00000
    120     -16.6405      2.00000
    121     -16.6240      2.00000
    122     -16.5988      2.00000
    123     -16.5750      2.00000
    124     -16.5716      2.00000
    125     -16.5509      2.00000
    126     -16.5211      2.00000
    127     -16.4781      2.00000
    128     -16.4272      2.00000
    129     -16.4172      2.00000
    130     -16.3866      2.00000
    131     -16.2927      2.00000
    132     -16.2855      2.00000
    133     -16.2730      2.00000
    134     -16.2659      2.00000
    135     -16.2402      2.00000
    136     -16.1827      2.00000
    137     -16.0725      2.00000
    138     -16.0336      2.00000
    139     -15.8496      2.00000
    140     -15.8296      2.00000
    141     -15.7820      2.00000
    142     -15.7281      2.00000
    143     -15.6904      2.00000
    144     -15.6728      2.00000
    145     -15.6505      2.00000
    146     -15.6282      2.00000
    147     -15.5976      2.00000
    148     -15.5467      2.00000
    149     -15.5245      2.00000
    150     -15.5051      2.00000
    151     -15.4918      2.00000
    152     -15.4606      2.00000
    153     -15.4489      2.00000
    154     -15.4438      2.00000
    155     -15.4228      2.00000
    156     -15.4209      2.00000
    157     -15.4154      2.00000
    158     -15.3997      2.00000
    159     -15.3823      2.00000
    160     -15.3145      2.00000
    161     -15.3007      2.00000
    162     -15.2963      2.00000
    163     -15.2747      2.00000
    164     -15.2552      2.00000
    165     -15.2379      2.00000
    166     -15.2329      2.00000
    167     -15.2076      2.00000
    168     -15.1936      2.00000
    169     -15.1764      2.00000
    170     -15.1645      2.00000
    171     -15.1366      2.00000
    172     -15.1301      2.00000
    173     -15.1142      2.00000
    174     -15.1052      2.00000
    175     -15.0819      2.00000
    176     -15.0613      2.00000
    177     -15.0485      2.00000
    178     -15.0274      2.00000
    179     -15.0178      2.00000
    180     -15.0162      2.00000
    181     -14.9965      2.00000
    182     -14.9733      2.00000
    183     -14.9576      2.00000
    184     -14.9534      2.00000
    185     -14.9450      2.00000
    186     -14.9231      2.00000
    187     -14.9122      2.00000
    188     -14.8793      2.00000
    189     -14.8597      2.00000
    190     -14.8585      2.00000
    191     -14.8331      2.00000
    192     -14.8025      2.00000
    193     -14.7929      2.00000
    194     -14.7767      2.00000
    195     -14.6596      2.00000
    196     -13.8983      2.00000
    197     -10.8696      2.00000
    198      -5.5053      2.00000
    199      -5.4247      2.00000
    200      -5.3543      2.00000
    201      -5.3043      2.00000
    202      -5.2069      2.00000
    203      -5.1825      2.00000
    204      -5.1272      2.00000
    205      -5.0310      2.00000
    206      -5.0116      2.00000
    207      -4.9553      2.00000
    208      -4.8826      2.00000
    209      -4.8559      2.00000
    210      -4.8340      2.00000
    211      -4.7584      2.00000
    212      -4.7352      2.00000
    213      -4.7134      2.00000
    214      -4.6412      2.00000
    215      -4.5798      2.00000
    216      -3.6531      2.00000
    217      -3.5546      2.00000
    218      -3.3884      2.00000
    219      -3.3572      2.00000
    220      -3.3089      2.00000
    221      -3.2570      2.00000
    222      -3.2052      2.00000
    223      -3.1742      2.00000
    224      -3.1684      2.00000
    225      -3.1164      2.00000
    226      -3.1079      2.00000
    227      -3.0812      2.00000
    228      -3.0663      2.00000
    229      -3.0468      2.00000
    230      -3.0090      2.00000
    231      -3.0067      2.00000
    232      -2.9795      2.00000
    233      -2.9700      2.00000
    234      -2.9322      2.00000
    235      -2.9256      2.00000
    236      -2.8971      2.00000
    237      -2.8838      2.00000
    238      -2.8498      2.00000
    239      -2.8146      2.00000
    240      -2.8093      2.00000
    241      -2.7867      2.00000
    242      -2.7843      2.00000
    243      -2.7642      2.00000
    244      -2.7395      2.00000
    245      -2.7359      2.00000
    246      -2.7079      2.00000
    247      -2.6884      2.00000
    248      -2.6482      2.00000
    249      -2.6365      2.00000
    250      -2.6216      2.00000
    251      -2.6131      2.00000
    252      -2.5769      2.00000
    253      -2.5661      2.00000
    254      -2.5611      2.00000
    255      -2.5168      2.00000
    256      -2.4977      2.00000
    257      -2.4795      2.00000
    258      -2.4598      2.00000
    259      -2.4392      2.00000
    260      -2.4240      2.00000
    261      -2.4052      2.00000
    262      -2.3921      2.00000
    263      -2.3511      2.00000
    264      -2.3012      2.00000
    265      -2.2688      2.00000
    266      -2.2590      2.00000
    267      -2.2095      2.00000
    268      -2.2049      2.00000
    269      -2.1412      2.00000
    270      -2.1310      2.00000
    271      -2.1153      2.00000
    272      -1.9795      2.00000
    273      -1.5124      2.00000
    274      -1.3683      2.00000
    275      -1.2793      2.00000
    276      -1.2117      2.00000
    277      -1.1840      2.00000
    278      -1.1660      2.00000
    279      -1.1517      2.00000
    280      -1.0470      2.00000
    281      -1.0037      2.00000
    282      -0.9870      2.00000
    283      -0.9576      2.00000
    284      -0.9361      2.00000
    285      -0.9036      2.00000
    286      -0.8740      2.00000
    287      -0.8509      2.00000
    288      -0.8338      2.00000
    289      -0.8168      2.00000
    290      -0.8048      2.00000
    291      -0.7865      2.00000
    292      -0.7719      2.00000
    293      -0.7599      2.00000
    294      -0.7504      2.00000
    295      -0.7150      2.00000
    296      -0.6999      2.00000
    297      -0.6878      2.00000
    298      -0.6499      2.00000
    299      -0.6387      2.00000
    300      -0.6116      2.00000
    301      -0.5968      2.00000
    302      -0.5741      2.00000
    303      -0.5612      2.00000
    304      -0.5370      2.00000
    305      -0.5246      2.00000
    306      -0.5161      2.00000
    307      -0.4912      2.00000
    308      -0.4765      2.00000
    309      -0.4513      2.00000
    310      -0.4451      2.00000
    311      -0.4301      2.00000
    312      -0.4141      2.00000
    313      -0.4127      2.00000
    314      -0.3801      2.00000
    315      -0.3634      2.00000
    316      -0.3571      2.00000
    317      -0.3398      2.00000
    318      -0.3321      2.00000
    319      -0.3112      2.00000
    320      -0.3080      2.00000
    321      -0.2868      2.00000
    322      -0.2479      2.00000
    323      -0.2401      2.00000
    324      -0.2197      2.00000
    325      -0.2132      2.00000
    326      -0.1958      2.00000
    327      -0.1863      2.00000
    328      -0.1804      2.00000
    329      -0.1514      2.00000
    330      -0.1342      2.00000
    331      -0.1159      2.00000
    332      -0.0929      2.00000
    333      -0.0825      2.00000
    334      -0.0668      2.00000
    335      -0.0517      2.00000
    336      -0.0446      2.00000
    337      -0.0110      2.00000
    338      -0.0001      2.00000
    339       0.0342      2.00000
    340       0.0502      2.00000
    341       0.0613      2.00000
    342       0.0924      2.00000
    343       0.1111      2.00000
    344       0.1385      2.00000
    345       0.1769      2.00000
    346       0.1827      2.00000
    347       0.2028      2.00000
    348       0.2219      2.00000
    349       0.2505      2.00000
    350       0.2858      2.00000
    351       0.3171      2.00000
    352       0.3301      2.00000
    353       0.3587      2.00000
    354       0.3863      2.00000
    355       0.4320      2.00000
    356       0.4481      2.00000
    357       0.4634      2.00000
    358       0.4980      2.00000
    359       0.5369      2.00000
    360       0.5967      2.00000
    361       0.6083      2.00000
    362       0.6263      2.00000
    363       0.6357      2.00000
    364       0.6808      2.00000
    365       0.6869      2.00000
    366       0.7275      2.00000
    367       0.7865      2.00000
    368       0.7974      2.00000
    369       0.8302      2.00000
    370       0.8777      2.00000
    371       0.9026      2.00000
    372       0.9470      2.00000
    373       0.9556      2.00000
    374       0.9605      2.00000
    375       0.9812      2.00000
    376       0.9920      2.00000
    377       1.0235      2.00000
    378       1.0342      2.00000
    379       1.0474      2.00000
    380       1.0744      2.00000
    381       1.1265      2.00000
    382       1.1356      2.00000
    383       1.1452      2.00000
    384       1.1561      2.00000
    385       1.1610      2.00000
    386       1.1862      2.00000
    387       1.1944      2.00000
    388       1.2023      2.00000
    389       1.2372      2.00000
    390       1.2608      2.00000
    391       1.2852      2.00000
    392       1.3005      2.00000
    393       1.3167      2.00000
    394       1.3379      2.00000
    395       1.3510      2.00000
    396       1.3673      2.00000
    397       1.3726      2.00000
    398       1.3961      2.00000
    399       1.4118      2.00000
    400       1.4177      2.00000
    401       1.4322      2.00000
    402       1.4493      2.00000
    403       1.4649      2.00000
    404       1.4767      2.00000
    405       1.4819      2.00000
    406       1.5139      2.00000
    407       1.5451      2.00000
    408       1.5596      2.00000
    409       1.5799      2.00000
    410       1.5891      2.00000
    411       1.6084      2.00000
    412       1.6284      2.00000
    413       1.6382      2.00000
    414       1.6598      2.00000
    415       1.6998      2.00000
    416       1.7136      2.00000
    417       1.7256      2.00000
    418       1.7521      2.00000
    419       1.7757      2.00000
    420       1.7788      2.00000
    421       1.8376      2.00000
    422       1.8932      2.00000
    423       1.9487      2.00000
    424       1.9681      2.00000
    425       2.0098      2.00000
    426       2.8793      2.00000
    427       2.9347      2.00000
    428       3.0617      2.00000
    429       6.5158      0.00000
    430       7.7067      0.00000
    431       7.7801      0.00000
    432       7.8802      0.00000
    433       7.9815      0.00000
    434       8.1077      0.00000
    435       8.1254      0.00000
    436       8.1866      0.00000
    437       8.2952      0.00000
    438       8.3295      0.00000
    439       8.3679      0.00000
    440       8.3809      0.00000
    441       8.4140      0.00000
    442       8.4541      0.00000
    443       8.4886      0.00000
    444       8.5271      0.00000
    445       8.5428      0.00000
    446       8.5876      0.00000
    447       8.5955      0.00000
    448       8.6470      0.00000
    449       8.6554      0.00000
    450       8.6656      0.00000
    451       8.7189      0.00000
    452       8.7418      0.00000
    453       8.7688      0.00000
    454       8.7871      0.00000
    455       8.8065      0.00000
    456       8.8120      0.00000
    457       8.8604      0.00000
    458       8.8695      0.00000
    459       8.8726      0.00000
    460       8.9025      0.00000
    461       8.9232      0.00000
    462       8.9358      0.00000
    463       8.9469      0.00000
    464       8.9812      0.00000
    465       9.0039      0.00000
    466       9.0095      0.00000
    467       9.0244      0.00000
    468       9.0512      0.00000
    469       9.0718      0.00000
    470       9.0949      0.00000
    471       9.1275      0.00000
    472       9.1416      0.00000
    473       9.1465      0.00000
    474       9.1622      0.00000
    475       9.1792      0.00000
    476       9.1940      0.00000
    477       9.2042      0.00000
    478       9.2146      0.00000
    479       9.2271      0.00000
    480       9.2415      0.00000
    481       9.2654      0.00000
    482       9.2795      0.00000
    483       9.2857      0.00000
    484       9.3018      0.00000
    485       9.3125      0.00000
    486       9.3243      0.00000
    487       9.3297      0.00000
    488       9.3573      0.00000
    489       9.3748      0.00000
    490       9.4060      0.00000
    491       9.4148      0.00000
    492       9.4374      0.00000
    493       9.4434      0.00000
    494       9.4519      0.00000
    495       9.4800      0.00000
    496       9.4864      0.00000
    497       9.4990      0.00000
    498       9.5094      0.00000
    499       9.5309      0.00000
    500       9.5425      0.00000
    501       9.5560      0.00000
    502       9.5710      0.00000
    503       9.5947      0.00000
    504       9.5983      0.00000
    505       9.6021      0.00000
    506       9.6308      0.00000
    507       9.6590      0.00000
    508       9.6653      0.00000
    509       9.6780      0.00000
    510       9.7169      0.00000
    511       9.7220      0.00000
    512       9.7304      0.00000
    513       9.7426      0.00000
    514       9.7587      0.00000
    515       9.7680      0.00000
    516       9.7797      0.00000
    517       9.8084      0.00000
    518       9.8158      0.00000
    519       9.8285      0.00000
    520       9.8533      0.00000
    521       9.8795      0.00000
    522       9.8962      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4722      2.00000
      2     -36.4702      2.00000
      3     -36.4699      2.00000
      4     -36.4666      2.00000
      5     -36.3955      2.00000
      6     -36.2121      2.00000
      7     -36.1625      2.00000
      8     -36.1282      2.00000
      9     -36.0786      2.00000
     10     -36.0421      2.00000
     11     -36.0045      2.00000
     12     -35.9728      2.00000
     13     -35.9694      2.00000
     14     -35.9694      2.00000
     15     -35.8791      2.00000
     16     -35.8524      2.00000
     17     -35.8497      2.00000
     18     -35.8497      2.00000
     19     -35.7830      2.00000
     20     -35.7690      2.00000
     21     -35.7015      2.00000
     22     -35.6563      2.00000
     23     -35.6536      2.00000
     24     -35.6535      2.00000
     25     -35.4664      2.00000
     26     -35.4632      2.00000
     27     -35.4632      2.00000
     28     -35.0638      2.00000
     29     -35.0554      2.00000
     30     -35.0554      2.00000
     31     -18.7365      2.00000
     32     -18.6670      2.00000
     33     -18.6140      2.00000
     34     -18.5865      2.00000
     35     -18.5112      2.00000
     36     -18.4801      2.00000
     37     -18.4040      2.00000
     38     -18.3221      2.00000
     39     -18.2797      2.00000
     40     -18.2182      2.00000
     41     -18.1795      2.00000
     42     -18.1365      2.00000
     43     -18.1201      2.00000
     44     -18.1018      2.00000
     45     -18.0876      2.00000
     46     -18.0505      2.00000
     47     -17.9621      2.00000
     48     -17.9012      2.00000
     49     -17.8295      2.00000
     50     -17.8128      2.00000
     51     -17.7530      2.00000
     52     -17.6844      2.00000
     53     -17.6630      2.00000
     54     -17.6016      2.00000
     55     -17.5902      2.00000
     56     -17.5780      2.00000
     57     -17.5667      2.00000
     58     -17.5524      2.00000
     59     -17.5183      2.00000
     60     -17.5026      2.00000
     61     -17.4587      2.00000
     62     -17.4523      2.00000
     63     -17.4274      2.00000
     64     -17.4068      2.00000
     65     -17.3754      2.00000
     66     -17.3484      2.00000
     67     -17.3326      2.00000
     68     -17.3180      2.00000
     69     -17.3082      2.00000
     70     -17.2871      2.00000
     71     -17.2741      2.00000
     72     -17.2685      2.00000
     73     -17.2591      2.00000
     74     -17.2427      2.00000
     75     -17.2322      2.00000
     76     -17.2249      2.00000
     77     -17.1876      2.00000
     78     -17.1741      2.00000
     79     -17.1539      2.00000
     80     -17.1462      2.00000
     81     -17.1387      2.00000
     82     -17.1229      2.00000
     83     -17.1147      2.00000
     84     -17.0983      2.00000
     85     -17.0884      2.00000
     86     -17.0796      2.00000
     87     -17.0723      2.00000
     88     -17.0651      2.00000
     89     -17.0587      2.00000
     90     -17.0512      2.00000
     91     -17.0391      2.00000
     92     -17.0224      2.00000
     93     -17.0125      2.00000
     94     -17.0024      2.00000
     95     -16.9870      2.00000
     96     -16.9785      2.00000
     97     -16.9588      2.00000
     98     -16.9499      2.00000
     99     -16.9303      2.00000
    100     -16.9255      2.00000
    101     -16.9081      2.00000
    102     -16.8961      2.00000
    103     -16.8832      2.00000
    104     -16.8788      2.00000
    105     -16.8717      2.00000
    106     -16.8554      2.00000
    107     -16.8457      2.00000
    108     -16.8286      2.00000
    109     -16.8215      2.00000
    110     -16.8025      2.00000
    111     -16.7809      2.00000
    112     -16.7731      2.00000
    113     -16.7625      2.00000
    114     -16.7554      2.00000
    115     -16.7377      2.00000
    116     -16.7190      2.00000
    117     -16.7128      2.00000
    118     -16.7037      2.00000
    119     -16.6803      2.00000
    120     -16.6405      2.00000
    121     -16.6240      2.00000
    122     -16.5988      2.00000
    123     -16.5750      2.00000
    124     -16.5716      2.00000
    125     -16.5509      2.00000
    126     -16.5211      2.00000
    127     -16.4781      2.00000
    128     -16.4272      2.00000
    129     -16.4172      2.00000
    130     -16.3866      2.00000
    131     -16.2927      2.00000
    132     -16.2855      2.00000
    133     -16.2730      2.00000
    134     -16.2659      2.00000
    135     -16.2402      2.00000
    136     -16.1827      2.00000
    137     -16.0725      2.00000
    138     -16.0336      2.00000
    139     -15.8496      2.00000
    140     -15.8296      2.00000
    141     -15.7820      2.00000
    142     -15.7281      2.00000
    143     -15.6904      2.00000
    144     -15.6728      2.00000
    145     -15.6505      2.00000
    146     -15.6282      2.00000
    147     -15.5976      2.00000
    148     -15.5467      2.00000
    149     -15.5245      2.00000
    150     -15.5051      2.00000
    151     -15.4918      2.00000
    152     -15.4606      2.00000
    153     -15.4489      2.00000
    154     -15.4438      2.00000
    155     -15.4228      2.00000
    156     -15.4209      2.00000
    157     -15.4154      2.00000
    158     -15.3997      2.00000
    159     -15.3823      2.00000
    160     -15.3145      2.00000
    161     -15.3007      2.00000
    162     -15.2963      2.00000
    163     -15.2747      2.00000
    164     -15.2552      2.00000
    165     -15.2379      2.00000
    166     -15.2329      2.00000
    167     -15.2076      2.00000
    168     -15.1936      2.00000
    169     -15.1764      2.00000
    170     -15.1645      2.00000
    171     -15.1366      2.00000
    172     -15.1301      2.00000
    173     -15.1142      2.00000
    174     -15.1052      2.00000
    175     -15.0819      2.00000
    176     -15.0613      2.00000
    177     -15.0485      2.00000
    178     -15.0274      2.00000
    179     -15.0177      2.00000
    180     -15.0162      2.00000
    181     -14.9965      2.00000
    182     -14.9733      2.00000
    183     -14.9576      2.00000
    184     -14.9534      2.00000
    185     -14.9450      2.00000
    186     -14.9231      2.00000
    187     -14.9122      2.00000
    188     -14.8793      2.00000
    189     -14.8597      2.00000
    190     -14.8585      2.00000
    191     -14.8331      2.00000
    192     -14.8025      2.00000
    193     -14.7929      2.00000
    194     -14.7767      2.00000
    195     -14.6596      2.00000
    196     -13.8983      2.00000
    197     -10.8696      2.00000
    198      -5.5053      2.00000
    199      -5.4247      2.00000
    200      -5.3543      2.00000
    201      -5.3043      2.00000
    202      -5.2069      2.00000
    203      -5.1825      2.00000
    204      -5.1272      2.00000
    205      -5.0310      2.00000
    206      -5.0116      2.00000
    207      -4.9553      2.00000
    208      -4.8826      2.00000
    209      -4.8559      2.00000
    210      -4.8340      2.00000
    211      -4.7584      2.00000
    212      -4.7352      2.00000
    213      -4.7134      2.00000
    214      -4.6412      2.00000
    215      -4.5798      2.00000
    216      -3.6531      2.00000
    217      -3.5546      2.00000
    218      -3.3884      2.00000
    219      -3.3572      2.00000
    220      -3.3089      2.00000
    221      -3.2570      2.00000
    222      -3.2052      2.00000
    223      -3.1742      2.00000
    224      -3.1684      2.00000
    225      -3.1164      2.00000
    226      -3.1079      2.00000
    227      -3.0812      2.00000
    228      -3.0663      2.00000
    229      -3.0468      2.00000
    230      -3.0090      2.00000
    231      -3.0067      2.00000
    232      -2.9795      2.00000
    233      -2.9700      2.00000
    234      -2.9322      2.00000
    235      -2.9256      2.00000
    236      -2.8971      2.00000
    237      -2.8838      2.00000
    238      -2.8498      2.00000
    239      -2.8146      2.00000
    240      -2.8093      2.00000
    241      -2.7867      2.00000
    242      -2.7843      2.00000
    243      -2.7642      2.00000
    244      -2.7395      2.00000
    245      -2.7359      2.00000
    246      -2.7079      2.00000
    247      -2.6884      2.00000
    248      -2.6482      2.00000
    249      -2.6365      2.00000
    250      -2.6216      2.00000
    251      -2.6130      2.00000
    252      -2.5769      2.00000
    253      -2.5661      2.00000
    254      -2.5611      2.00000
    255      -2.5168      2.00000
    256      -2.4977      2.00000
    257      -2.4795      2.00000
    258      -2.4598      2.00000
    259      -2.4392      2.00000
    260      -2.4240      2.00000
    261      -2.4052      2.00000
    262      -2.3921      2.00000
    263      -2.3511      2.00000
    264      -2.3012      2.00000
    265      -2.2688      2.00000
    266      -2.2590      2.00000
    267      -2.2095      2.00000
    268      -2.2049      2.00000
    269      -2.1412      2.00000
    270      -2.1310      2.00000
    271      -2.1153      2.00000
    272      -1.9795      2.00000
    273      -1.5124      2.00000
    274      -1.3683      2.00000
    275      -1.2793      2.00000
    276      -1.2117      2.00000
    277      -1.1840      2.00000
    278      -1.1660      2.00000
    279      -1.1517      2.00000
    280      -1.0470      2.00000
    281      -1.0037      2.00000
    282      -0.9870      2.00000
    283      -0.9576      2.00000
    284      -0.9361      2.00000
    285      -0.9036      2.00000
    286      -0.8740      2.00000
    287      -0.8509      2.00000
    288      -0.8338      2.00000
    289      -0.8168      2.00000
    290      -0.8048      2.00000
    291      -0.7865      2.00000
    292      -0.7719      2.00000
    293      -0.7599      2.00000
    294      -0.7504      2.00000
    295      -0.7150      2.00000
    296      -0.6999      2.00000
    297      -0.6878      2.00000
    298      -0.6499      2.00000
    299      -0.6387      2.00000
    300      -0.6116      2.00000
    301      -0.5968      2.00000
    302      -0.5741      2.00000
    303      -0.5612      2.00000
    304      -0.5370      2.00000
    305      -0.5246      2.00000
    306      -0.5161      2.00000
    307      -0.4912      2.00000
    308      -0.4765      2.00000
    309      -0.4513      2.00000
    310      -0.4451      2.00000
    311      -0.4301      2.00000
    312      -0.4141      2.00000
    313      -0.4127      2.00000
    314      -0.3801      2.00000
    315      -0.3634      2.00000
    316      -0.3571      2.00000
    317      -0.3398      2.00000
    318      -0.3321      2.00000
    319      -0.3112      2.00000
    320      -0.3080      2.00000
    321      -0.2868      2.00000
    322      -0.2479      2.00000
    323      -0.2401      2.00000
    324      -0.2197      2.00000
    325      -0.2132      2.00000
    326      -0.1958      2.00000
    327      -0.1863      2.00000
    328      -0.1804      2.00000
    329      -0.1514      2.00000
    330      -0.1342      2.00000
    331      -0.1159      2.00000
    332      -0.0929      2.00000
    333      -0.0825      2.00000
    334      -0.0668      2.00000
    335      -0.0517      2.00000
    336      -0.0446      2.00000
    337      -0.0110      2.00000
    338      -0.0001      2.00000
    339       0.0342      2.00000
    340       0.0502      2.00000
    341       0.0613      2.00000
    342       0.0924      2.00000
    343       0.1111      2.00000
    344       0.1385      2.00000
    345       0.1769      2.00000
    346       0.1827      2.00000
    347       0.2028      2.00000
    348       0.2219      2.00000
    349       0.2505      2.00000
    350       0.2858      2.00000
    351       0.3171      2.00000
    352       0.3301      2.00000
    353       0.3587      2.00000
    354       0.3863      2.00000
    355       0.4320      2.00000
    356       0.4481      2.00000
    357       0.4634      2.00000
    358       0.4980      2.00000
    359       0.5369      2.00000
    360       0.5967      2.00000
    361       0.6083      2.00000
    362       0.6263      2.00000
    363       0.6357      2.00000
    364       0.6808      2.00000
    365       0.6869      2.00000
    366       0.7274      2.00000
    367       0.7865      2.00000
    368       0.7974      2.00000
    369       0.8302      2.00000
    370       0.8777      2.00000
    371       0.9026      2.00000
    372       0.9470      2.00000
    373       0.9556      2.00000
    374       0.9605      2.00000
    375       0.9812      2.00000
    376       0.9920      2.00000
    377       1.0235      2.00000
    378       1.0342      2.00000
    379       1.0474      2.00000
    380       1.0744      2.00000
    381       1.1265      2.00000
    382       1.1356      2.00000
    383       1.1452      2.00000
    384       1.1561      2.00000
    385       1.1610      2.00000
    386       1.1862      2.00000
    387       1.1944      2.00000
    388       1.2023      2.00000
    389       1.2372      2.00000
    390       1.2608      2.00000
    391       1.2852      2.00000
    392       1.3005      2.00000
    393       1.3167      2.00000
    394       1.3379      2.00000
    395       1.3510      2.00000
    396       1.3673      2.00000
    397       1.3726      2.00000
    398       1.3961      2.00000
    399       1.4118      2.00000
    400       1.4177      2.00000
    401       1.4322      2.00000
    402       1.4493      2.00000
    403       1.4649      2.00000
    404       1.4767      2.00000
    405       1.4819      2.00000
    406       1.5139      2.00000
    407       1.5451      2.00000
    408       1.5596      2.00000
    409       1.5799      2.00000
    410       1.5891      2.00000
    411       1.6084      2.00000
    412       1.6284      2.00000
    413       1.6382      2.00000
    414       1.6598      2.00000
    415       1.6998      2.00000
    416       1.7136      2.00000
    417       1.7256      2.00000
    418       1.7521      2.00000
    419       1.7757      2.00000
    420       1.7788      2.00000
    421       1.8376      2.00000
    422       1.8932      2.00000
    423       1.9487      2.00000
    424       1.9681      2.00000
    425       2.0098      2.00000
    426       2.8793      2.00000
    427       2.9347      2.00000
    428       3.0617      2.00000
    429       6.5158      0.00000
    430       7.7067      0.00000
    431       7.7801      0.00000
    432       7.8802      0.00000
    433       7.9815      0.00000
    434       8.1077      0.00000
    435       8.1254      0.00000
    436       8.1866      0.00000
    437       8.2952      0.00000
    438       8.3295      0.00000
    439       8.3678      0.00000
    440       8.3809      0.00000
    441       8.4140      0.00000
    442       8.4541      0.00000
    443       8.4886      0.00000
    444       8.5271      0.00000
    445       8.5429      0.00000
    446       8.5876      0.00000
    447       8.5955      0.00000
    448       8.6470      0.00000
    449       8.6554      0.00000
    450       8.6656      0.00000
    451       8.7189      0.00000
    452       8.7418      0.00000
    453       8.7688      0.00000
    454       8.7871      0.00000
    455       8.8065      0.00000
    456       8.8120      0.00000
    457       8.8604      0.00000
    458       8.8695      0.00000
    459       8.8726      0.00000
    460       8.9025      0.00000
    461       8.9232      0.00000
    462       8.9358      0.00000
    463       8.9469      0.00000
    464       8.9812      0.00000
    465       9.0039      0.00000
    466       9.0095      0.00000
    467       9.0244      0.00000
    468       9.0512      0.00000
    469       9.0718      0.00000
    470       9.0949      0.00000
    471       9.1275      0.00000
    472       9.1416      0.00000
    473       9.1465      0.00000
    474       9.1622      0.00000
    475       9.1792      0.00000
    476       9.1940      0.00000
    477       9.2042      0.00000
    478       9.2146      0.00000
    479       9.2271      0.00000
    480       9.2415      0.00000
    481       9.2654      0.00000
    482       9.2795      0.00000
    483       9.2857      0.00000
    484       9.3018      0.00000
    485       9.3125      0.00000
    486       9.3243      0.00000
    487       9.3297      0.00000
    488       9.3573      0.00000
    489       9.3748      0.00000
    490       9.4060      0.00000
    491       9.4148      0.00000
    492       9.4374      0.00000
    493       9.4434      0.00000
    494       9.4519      0.00000
    495       9.4800      0.00000
    496       9.4864      0.00000
    497       9.4990      0.00000
    498       9.5094      0.00000
    499       9.5309      0.00000
    500       9.5424      0.00000
    501       9.5560      0.00000
    502       9.5710      0.00000
    503       9.5946      0.00000
    504       9.5984      0.00000
    505       9.6021      0.00000
    506       9.6308      0.00000
    507       9.6592      0.00000
    508       9.6651      0.00000
    509       9.6778      0.00000
    510       9.7178      0.00000
    511       9.7233      0.00000
    512       9.7297      0.00000
    513       9.7422      0.00000
    514       9.7592      0.00000
    515       9.7660      0.00000
    516       9.7785      0.00000
    517       9.8001      0.00000
    518       9.8117      0.00000
    519       9.8321      0.00000
    520       9.8474      0.00000
    521       9.8919      0.00000
    522       9.9165      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
 12.371 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.372  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.560   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.240   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.381  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.290
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.264  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.264  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: real time    1.26
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16532.93892-16532.93061-15388.58673    -0.00162    -0.00046     0.00025
  Hartree  5748.58079  5748.58635  6347.38482    -0.00134    -0.00004     0.00079
  E(xc)   -4016.81991 -4016.82003 -4012.50515    -0.00012    -0.00000     0.00000
  Local   -2329.19157 -2329.20860 -4032.99567     0.00027     0.00039    -0.00103
  n-local -2153.01338 -2153.01307 -2165.14847     0.00112    -0.00005    -0.00007
  augment  1155.38212  1155.38433  1157.97607     0.00114     0.00002     0.00001
  Kinetic 14970.24358 14970.24291 14933.09977    -0.00055     0.00010     0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.69087   -42.69228   -45.70894    -0.00110    -0.00004     0.00001
  in kB     -41.74625   -41.74763   -44.69754    -0.00107    -0.00004     0.00001
  external pressure =      -42.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.932E+02 0.271E+01 0.110E+03   -.110E+03 0.701E+01 -.137E+03   0.170E+02 -.973E+01 0.264E+02   -.211E-03 -.277E-03 -.230E-04
   0.824E+02 0.585E+01 0.626E+02   -.997E+02 0.364E+01 -.903E+02   0.173E+02 -.948E+01 0.277E+02   0.168E-03 0.205E-03 -.201E-03
   0.132E+03 0.181E+02 0.135E+03   -.149E+03 -.820E+01 -.162E+03   0.174E+02 -.992E+01 0.263E+02   -.270E-03 -.381E-03 -.357E-03
   -.741E+02 0.224E+01 -.139E+03   0.900E+02 -.128E+02 0.167E+03   -.159E+02 0.106E+02 -.281E+02   -.186E-03 0.291E-03 0.533E-03
   -.152E+03 -.861E+01 -.698E+02   0.169E+03 -.141E+01 0.970E+02   -.175E+02 0.100E+02 -.272E+02   0.914E-04 0.402E-03 -.171E-03
   -.887E+02 -.310E+01 -.886E+02   0.106E+03 -.714E+01 0.116E+03   -.168E+02 0.102E+02 -.278E+02   -.613E-04 0.205E-03 0.516E-03
   -.489E+02 0.794E+02 0.110E+03   0.490E+02 -.989E+02 -.137E+03   -.764E-01 0.196E+02 0.264E+02   0.345E-03 -.455E-04 -.228E-04
   -.463E+02 0.684E+02 0.626E+02   0.467E+02 -.882E+02 -.903E+02   -.467E+00 0.198E+02 0.277E+02   -.261E-03 0.402E-04 -.203E-03
   -.817E+02 0.105E+03 0.135E+03   0.818E+02 -.125E+03 -.162E+03   -.133E+00 0.201E+02 0.263E+02   0.463E-03 -.419E-04 -.357E-03
   0.351E+02 -.653E+02 -.139E+03   -.339E+02 0.844E+02 0.167E+03   -.119E+01 -.191E+02 -.281E+02   -.155E-03 -.304E-03 0.536E-03
   0.834E+02 -.127E+03 -.698E+02   -.834E+02 0.147E+03 0.970E+02   0.656E-01 -.202E+02 -.272E+02   -.393E-03 -.121E-03 -.172E-03
   0.470E+02 -.753E+02 -.886E+02   -.466E+02 0.950E+02 0.116E+03   -.452E+00 -.197E+02 -.278E+02   -.146E-03 -.156E-03 0.517E-03
   -.442E+02 -.821E+02 0.110E+03   0.612E+02 0.919E+02 -.137E+03   -.169E+02 -.986E+01 0.264E+02   -.134E-03 0.319E-03 -.206E-04
   -.361E+02 -.743E+02 0.626E+02   0.530E+02 0.846E+02 -.903E+02   -.169E+02 -.103E+02 0.277E+02   0.938E-04 -.247E-03 -.203E-03
   -.503E+02 -.123E+03 0.135E+03   0.676E+02 0.134E+03 -.162E+03   -.173E+02 -.102E+02 0.263E+02   -.196E-03 0.421E-03 -.359E-03
   0.390E+02 0.630E+02 -.139E+03   -.561E+02 -.715E+02 0.167E+03   0.171E+02 0.851E+01 -.281E+02   0.341E-03 0.140E-04 0.535E-03
   0.685E+02 0.136E+03 -.698E+02   -.859E+02 -.146E+03 0.970E+02   0.174E+02 0.101E+02 -.272E+02   0.300E-03 -.281E-03 -.173E-03
   0.417E+02 0.784E+02 -.886E+02   -.590E+02 -.878E+02 0.116E+03   0.173E+02 0.946E+01 -.278E+02   0.208E-03 -.492E-04 0.515E-03
   -.935E+02 -.349E+01 0.903E+02   0.111E+03 -.598E+01 -.117E+03   -.175E+02 0.948E+01 0.263E+02   0.654E-03 0.486E-03 0.790E-04
   -.151E+03 -.154E+02 0.742E+02   0.170E+03 0.689E+01 -.103E+03   -.189E+02 0.853E+01 0.288E+02   0.825E-03 0.499E-03 -.302E-03
   -.926E+02 -.126E+01 0.132E+03   0.110E+03 -.847E+01 -.159E+03   -.170E+02 0.973E+01 0.265E+02   0.365E-03 0.280E-03 0.246E-03
   0.878E+02 0.295E+01 -.109E+03   -.105E+03 0.716E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   -.748E-05 -.182E-03 0.199E-03
   0.123E+03 0.124E+02 -.133E+03   -.140E+03 -.175E+01 0.158E+03   0.168E+02 -.106E+02 -.250E+02   -.683E-03 -.289E-03 -.503E-03
   0.923E+02 0.717E+01 -.671E+02   -.109E+03 0.267E+01 0.949E+02   0.170E+02 -.984E+01 -.278E+02   0.181E-03 -.466E-04 0.602E-03
   0.498E+02 -.792E+02 0.903E+02   -.503E+02 0.991E+02 -.117E+03   0.526E+00 -.199E+02 0.263E+02   -.746E-03 0.325E-03 0.798E-04
   0.887E+02 -.123E+03 0.742E+02   -.908E+02 0.143E+03 -.103E+03   0.206E+01 -.206E+02 0.288E+02   -.842E-03 0.466E-03 -.300E-03
   0.474E+02 -.795E+02 0.132E+03   -.475E+02 0.992E+02 -.159E+03   0.929E-01 -.196E+02 0.265E+02   -.424E-03 0.177E-03 0.247E-03
   -.465E+02 0.746E+02 -.109E+03   0.461E+02 -.942E+02 0.137E+03   0.316E+00 0.197E+02 -.280E+02   0.162E-03 0.825E-04 0.198E-03
   -.724E+02 0.101E+03 -.133E+03   0.716E+02 -.121E+03 0.158E+03   0.799E+00 0.198E+02 -.250E+02   0.593E-03 -.450E-03 -.501E-03
   -.523E+02 0.763E+02 -.671E+02   0.523E+02 -.960E+02 0.949E+02   0.480E-02 0.197E+02 -.278E+02   -.501E-04 0.179E-03 0.602E-03
   0.437E+02 0.827E+02 0.903E+02   -.606E+02 -.931E+02 -.117E+03   0.169E+02 0.104E+02 0.263E+02   0.921E-04 -.809E-03 0.787E-04
   0.620E+02 0.138E+03 0.742E+02   -.789E+02 -.150E+03 -.103E+03   0.168E+02 0.121E+02 0.288E+02   0.179E-04 -.963E-03 -.299E-03
   0.452E+02 0.808E+02 0.132E+03   -.621E+02 -.907E+02 -.159E+03   0.169E+02 0.989E+01 0.265E+02   0.592E-04 -.455E-03 0.246E-03
   -.413E+02 -.775E+02 -.109E+03   0.585E+02 0.871E+02 0.137E+03   -.172E+02 -.956E+01 -.280E+02   -.153E-03 0.990E-04 0.197E-03
   -.510E+02 -.113E+03 -.133E+03   0.686E+02 0.122E+03 0.158E+03   -.176E+02 -.922E+01 -.250E+02   0.902E-04 0.738E-03 -.501E-03
   -.399E+02 -.835E+02 -.671E+02   0.570E+02 0.933E+02 0.949E+02   -.170E+02 -.983E+01 -.278E+02   -.132E-03 -.132E-03 0.605E-03
   -.630E+02 -.248E+02 0.366E+01   0.887E+02 0.441E+02 -.364E+01   -.256E+02 -.193E+02 -.147E-01   -.114E-04 -.173E-03 0.796E-04
   -.679E+02 -.164E+02 -.429E+02   0.941E+02 0.350E+02 0.427E+02   -.262E+02 -.186E+02 0.175E+00   0.614E-04 -.332E-04 -.223E-03
   -.671E+02 -.193E+02 0.376E+02   0.930E+02 0.385E+02 -.375E+02   -.258E+02 -.192E+02 -.449E-01   -.518E-04 -.547E-04 0.131E-03
   0.633E+02 0.233E+02 -.170E+02   -.892E+02 -.423E+02 0.172E+02   0.258E+02 0.190E+02 -.225E+00   0.283E-03 -.238E-04 0.180E-03
   0.551E+02 0.140E+02 -.923E+00   -.791E+02 -.354E+02 0.788E+00   0.239E+02 0.214E+02 0.137E+00   0.923E-04 0.298E-03 -.369E-03
   0.635E+02 0.250E+02 0.203E+02   -.891E+02 -.444E+02 -.201E+02   0.257E+02 0.193E+02 -.248E+00   0.114E-03 0.994E-04 0.318E-03
   0.530E+02 -.422E+02 0.366E+01   -.825E+02 0.547E+02 -.364E+01   0.295E+02 -.125E+02 -.147E-01   0.156E-03 0.768E-04 0.789E-04
   0.482E+02 -.506E+02 -.429E+02   -.774E+02 0.640E+02 0.427E+02   0.292E+02 -.134E+02 0.175E+00   0.921E-07 0.745E-04 -.222E-03
   0.503E+02 -.485E+02 0.376E+02   -.799E+02 0.612E+02 -.375E+02   0.296E+02 -.128E+02 -.449E-01   0.726E-04 -.194E-04 0.131E-03
   -.519E+02 0.432E+02 -.170E+02   0.812E+02 -.561E+02 0.172E+02   -.293E+02 0.129E+02 -.225E+00   -.122E-03 0.255E-03 0.180E-03
   -.397E+02 0.407E+02 -.922E+00   0.702E+02 -.508E+02 0.787E+00   -.305E+02 0.100E+02 0.137E+00   -.306E-03 -.713E-04 -.369E-03
   -.534E+02 0.424E+02 0.203E+02   0.830E+02 -.550E+02 -.201E+02   -.296E+02 0.126E+02 -.248E+00   -.147E-03 0.502E-04 0.315E-03
   0.100E+02 0.670E+02 0.366E+01   -.614E+01 -.988E+02 -.364E+01   -.390E+01 0.319E+02 -.146E-01   -.143E-03 0.968E-04 0.799E-04
   0.197E+02 0.670E+02 -.429E+02   -.167E+02 -.990E+02 0.427E+02   -.299E+01 0.320E+02 0.175E+00   -.609E-04 -.344E-04 -.222E-03
   0.168E+02 0.678E+02 0.376E+02   -.131E+02 -.998E+02 -.375E+02   -.372E+01 0.320E+02 -.449E-01   -.175E-04 0.736E-04 0.131E-03
   -.115E+02 -.665E+02 -.170E+02   0.797E+01 0.984E+02 0.172E+02   0.350E+01 -.319E+02 -.225E+00   -.160E-03 -.236E-03 0.181E-03
   -.154E+02 -.547E+02 -.923E+00   0.885E+01 0.862E+02 0.788E+00   0.659E+01 -.314E+02 0.137E+00   0.214E-03 -.230E-03 -.370E-03
   -.100E+02 -.675E+02 0.203E+02   0.615E+01 0.994E+02 -.201E+02   0.388E+01 -.319E+02 -.248E+00   0.315E-04 -.151E-03 0.317E-03
   -.856E+02 0.118E+02 0.451E+01   0.114E+03 0.302E+01 -.474E+01   -.283E+02 -.149E+02 0.220E+00   0.301E-03 -.570E-03 0.770E-04
   -.103E+03 0.318E+02 -.374E+02   0.133E+03 -.174E+02 0.369E+02   -.301E+02 -.145E+02 0.543E+00   0.334E-03 -.488E-03 0.427E-03
   -.897E+02 0.189E+02 0.327E+02   0.118E+03 -.393E+01 -.326E+02   -.285E+02 -.150E+02 -.380E-01   0.392E-03 -.710E-03 -.143E-03
   0.871E+02 -.137E+02 -.144E+02   -.116E+03 -.946E+00 0.135E+02   0.287E+02 0.146E+02 0.916E+00   -.136E-03 0.238E-03 -.263E-03
   0.710E+02 0.794E+01 0.496E+00   -.971E+02 -.240E+02 -.110E+01   0.261E+02 0.160E+02 0.597E+00   -.347E-03 0.273E-03 -.660E-03
   0.852E+02 -.109E+02 0.242E+02   -.114E+03 -.399E+01 -.245E+02   0.283E+02 0.149E+02 0.290E+00   -.284E-03 0.504E-03 0.334E-03
   0.326E+02 -.801E+02 0.451E+01   -.596E+02 0.972E+02 -.474E+01   0.270E+02 -.171E+02 0.220E+00   0.342E-03 0.546E-03 0.771E-04
   0.237E+02 -.105E+03 -.374E+02   -.514E+02 0.124E+03 0.369E+02   0.276E+02 -.188E+02 0.543E+00   0.256E-03 0.532E-03 0.426E-03
   0.285E+02 -.872E+02 0.327E+02   -.557E+02 0.104E+03 -.326E+02   0.273E+02 -.172E+02 -.379E-01   0.419E-03 0.691E-03 -.144E-03
   -.317E+02 0.822E+02 -.144E+02   0.587E+02 -.998E+02 0.135E+02   -.270E+02 0.176E+02 0.916E+00   -.137E-03 -.237E-03 -.264E-03
   -.424E+02 0.575E+02 0.494E+00   0.693E+02 -.721E+02 -.109E+01   -.269E+02 0.146E+02 0.597E+00   -.617E-04 -.437E-03 -.659E-03
   -.331E+02 0.793E+02 0.242E+02   0.602E+02 -.963E+02 -.245E+02   -.271E+02 0.171E+02 0.290E+00   -.292E-03 -.499E-03 0.334E-03
   0.531E+02 0.683E+02 0.451E+01   -.544E+02 -.100E+03 -.474E+01   0.130E+01 0.320E+02 0.220E+00   -.643E-03 0.251E-04 0.760E-04
   0.789E+02 0.730E+02 -.374E+02   -.814E+02 -.106E+03 0.369E+02   0.251E+01 0.333E+02 0.543E+00   -.588E-03 -.478E-04 0.425E-03
   0.613E+02 0.682E+02 0.327E+02   -.625E+02 -.100E+03 -.326E+02   0.126E+01 0.322E+02 -.379E-01   -.810E-03 0.163E-04 -.144E-03
   -.554E+02 -.686E+02 -.144E+02   0.571E+02 0.101E+03 0.135E+02   -.172E+01 -.322E+02 0.916E+00   0.273E-03 0.423E-06 -.264E-03
   -.286E+02 -.655E+02 0.495E+00   0.278E+02 0.960E+02 -.109E+01   0.837E+00 -.306E+02 0.597E+00   0.409E-03 0.164E-03 -.658E-03
   -.521E+02 -.683E+02 0.242E+02   0.533E+02 0.100E+03 -.245E+02   -.124E+01 -.320E+02 0.290E+00   0.578E-03 -.465E-05 0.334E-03
   0.156E-03 -.545E-03 0.363E+02   -.262E-03 0.594E-03 -.691E+02   0.106E-03 -.499E-04 0.327E+02   -.121E-05 0.220E-06 -.515E-03
   0.357E-03 0.330E-03 -.955E+02   -.363E-03 -.312E-03 0.959E+02   0.249E-06 -.164E-04 -.424E+00   0.494E-05 0.158E-05 -.901E-03
   -.214E-03 -.187E-03 0.106E+03   0.195E-03 0.116E-03 -.139E+03   0.186E-04 0.694E-04 0.325E+02   -.166E-05 0.560E-06 -.843E-04
   0.511E-03 0.560E-03 0.300E+02   -.528E-03 -.509E-03 -.574E+02   0.203E-04 -.564E-04 0.273E+02   -.135E-05 0.203E-05 0.442E-03
   0.607E-03 0.616E-03 0.517E+02   -.644E-03 -.568E-03 -.844E+02   0.368E-04 -.508E-04 0.327E+02   -.519E-06 0.726E-07 0.995E-04
   0.106E+03 0.474E+02 0.183E+02   -.105E+03 -.481E+02 -.177E+02   -.193E+01 0.788E+00 -.608E+00   -.527E-03 -.768E-03 0.151E-03
   0.105E+03 0.251E+02 -.127E+03   -.105E+03 -.285E+02 0.126E+03   -.251E+00 0.340E+01 0.124E+01   -.751E-03 -.766E-03 -.169E-03
   0.127E+03 0.663E+02 0.101E+03   -.125E+03 -.673E+02 -.999E+02   -.178E+01 0.978E+00 -.624E+00   -.578E-03 -.770E-03 0.260E-03
   -.104E+03 -.385E+02 -.134E+02   0.102E+03 0.397E+02 0.139E+02   0.185E+01 -.114E+01 -.486E+00   0.466E-03 0.789E-03 0.233E-03
   -.152E+03 -.190E+03 -.197E+02   0.149E+03 0.188E+03 0.189E+02   0.317E+01 0.223E+01 0.881E+00   0.144E-03 0.750E-03 -.974E-03
   -.107E+03 -.479E+02 0.480E+02   0.105E+03 0.486E+02 -.474E+02   0.199E+01 -.720E+00 -.587E+00   0.515E-03 0.810E-03 0.648E-03
   -.942E+02 0.685E+02 0.183E+02   0.940E+02 -.665E+02 -.177E+02   0.284E+00 -.207E+01 -.608E+00   0.929E-03 -.708E-04 0.150E-03
   -.742E+02 0.782E+02 -.127E+03   0.770E+02 -.763E+02 0.126E+03   -.282E+01 -.192E+01 0.124E+01   0.103E-02 -.271E-03 -.170E-03
   -.121E+03 0.767E+02 0.101E+03   0.121E+03 -.747E+02 -.999E+02   0.431E-01 -.203E+01 -.624E+00   0.957E-03 -.117E-03 0.263E-03
   0.851E+02 -.704E+02 -.134E+02   -.852E+02 0.682E+02 0.139E+02   0.588E-01 0.217E+01 -.486E+00   -.918E-03 0.144E-04 0.234E-03
   0.241E+03 -.366E+02 -.197E+02   -.237E+03 0.349E+02 0.189E+02   -.351E+01 0.164E+01 0.881E+00   -.721E-03 -.252E-03 -.977E-03
   0.948E+02 -.684E+02 0.480E+02   -.944E+02 0.664E+02 -.474E+02   -.373E+00 0.209E+01 -.587E+00   -.960E-03 0.383E-04 0.651E-03
   -.122E+02 -.116E+03 0.183E+02   0.106E+02 0.115E+03 -.177E+02   0.165E+01 0.128E+01 -.608E+00   -.400E-03 0.840E-03 0.151E-03
   -.306E+02 -.103E+03 -.127E+03   0.276E+02 0.105E+03 0.126E+03   0.307E+01 -.148E+01 0.124E+01   -.274E-03 0.103E-02 -.178E-03
   -.601E+01 -.143E+03 0.101E+03   0.427E+01 0.142E+03 -.999E+02   0.174E+01 0.105E+01 -.624E+00   -.380E-03 0.891E-03 0.260E-03
   0.184E+02 0.109E+03 -.134E+02   -.165E+02 -.108E+03 0.139E+02   -.191E+01 -.103E+01 -.486E+00   0.450E-03 -.801E-03 0.236E-03
   -.887E+02 0.227E+03 -.197E+02   0.883E+02 -.223E+03 0.189E+02   0.341E+00 -.386E+01 0.881E+00   0.578E-03 -.501E-03 -.977E-03
   0.119E+02 0.116E+03 0.480E+02   -.103E+02 -.115E+03 -.474E+02   -.162E+01 -.137E+01 -.587E+00   0.450E-03 -.853E-03 0.652E-03
   0.457E-03 -.482E-03 -.108E+03   -.465E-03 0.474E-03 0.108E+03   0.314E-05 0.917E-05 -.310E+00   -.923E-06 0.227E-05 0.321E-03
   0.113E-02 0.408E-03 0.525E+01   -.111E-02 -.406E-03 -.449E+01   -.248E-04 0.204E-05 -.754E+00   0.300E-05 -.174E-05 -.652E-03
   0.284E-03 0.170E-02 -.214E+02   -.293E-03 -.169E-02 0.221E+02   0.681E-05 -.200E-04 -.682E+00   0.911E-06 0.180E-05 0.490E-03
   -.159E-02 -.148E-02 0.574E+01   0.155E-02 0.145E-02 -.611E+01   0.454E-04 0.323E-04 0.373E+00   -.124E-05 -.455E-05 0.146E-03
   -.843E-03 -.186E-03 0.975E+02   0.830E-03 0.192E-03 -.969E+02   0.184E-04 0.307E-05 -.653E+00   -.245E-05 -.237E-05 -.534E-03
   -.442E-03 -.141E-02 0.817E+02   0.451E-03 0.141E-02 -.813E+02   -.913E-05 0.975E-05 -.431E+00   -.665E-06 -.768E-06 0.508E-03
   -.320E-03 -.174E-02 -.552E+02   0.323E-03 0.173E-02 0.558E+02   -.246E-05 0.180E-04 -.596E+00   -.842E-06 -.140E-05 0.478E-04
   0.594E-03 0.201E-02 -.136E+03   -.586E-03 -.197E-02 0.134E+03   -.161E-04 -.466E-04 0.204E+01   -.377E-06 -.439E-05 -.712E-03
   -.141E-02 -.106E-02 0.270E+01   0.140E-02 0.105E-02 -.200E+01   0.119E-04 0.119E-04 -.701E+00   0.169E-06 -.402E-05 0.711E-03
   0.855E-03 0.148E-02 0.485E+02   -.857E-03 -.147E-02 -.481E+02   -.522E-05 -.189E-04 -.392E+00   -.498E-06 0.224E-05 0.326E-04
   -.819E-04 -.154E-02 -.374E+02   0.913E-04 0.153E-02 0.351E+02   -.103E-04 0.900E-05 0.225E+01   -.476E-06 -.687E-06 -.923E-03
   0.382E-03 0.211E-02 0.111E+03   -.390E-03 -.209E-02 -.111E+03   0.411E-05 -.199E-04 -.262E+00   0.140E-05 0.994E-06 0.585E-03
   0.945E+01 0.407E+02 0.359E+01   -.106E+02 -.400E+02 -.313E+01   0.111E+01 -.753E+00 -.470E+00   -.280E-03 -.128E-04 0.114E-03
   0.129E+02 0.499E+02 -.345E+02   -.132E+02 -.492E+02 0.339E+02   0.260E+00 -.737E+00 0.605E+00   -.315E-03 -.179E-03 -.149E-03
   0.167E+02 0.466E+02 0.305E+02   -.176E+02 -.459E+02 -.302E+02   0.972E+00 -.758E+00 -.296E+00   -.295E-03 -.887E-04 0.132E-03
   -.786E+01 -.415E+02 -.144E+02   0.884E+01 0.406E+02 0.148E+02   -.984E+00 0.841E+00 -.383E+00   0.295E-03 -.543E-04 0.116E-03
   -.394E+02 -.297E+02 -.160E-01   0.418E+02 0.290E+02 -.309E+00   -.236E+01 0.725E+00 0.329E+00   0.357E-03 -.109E-03 -.477E-03
   -.965E+01 -.409E+02 0.197E+02   0.107E+02 0.401E+02 -.193E+02   -.110E+01 0.789E+00 -.415E+00   0.290E-03 -.294E-04 0.387E-03
   -.400E+02 -.122E+02 0.359E+01   0.399E+02 0.109E+02 -.313E+01   0.951E-01 0.134E+01 -.470E+00   0.151E-03 -.237E-03 0.114E-03
   -.497E+02 -.137E+02 -.345E+02   0.492E+02 0.132E+02 0.339E+02   0.508E+00 0.593E+00 0.605E+00   0.314E-03 -.187E-03 -.150E-03
   -.487E+02 -.888E+01 0.305E+02   0.485E+02 0.766E+01 -.302E+02   0.170E+00 0.122E+01 -.296E+00   0.227E-03 -.215E-03 0.132E-03
   0.398E+02 0.139E+02 -.144E+02   -.396E+02 -.127E+02 0.148E+02   -.237E+00 -.127E+01 -.383E+00   -.990E-04 0.284E-03 0.116E-03
   0.454E+02 -.193E+02 -.172E-01   -.460E+02 0.217E+02 -.308E+00   0.553E+00 -.241E+01 0.330E+00   -.830E-04 0.364E-03 -.477E-03
   0.402E+02 0.121E+02 0.197E+02   -.401E+02 -.107E+02 -.193E+02   -.136E+00 -.134E+01 -.415E+00   -.118E-03 0.266E-03 0.388E-03
   0.306E+02 -.286E+02 0.359E+01   -.294E+02 0.291E+02 -.313E+01   -.121E+01 -.589E+00 -.470E+00   0.130E-03 0.250E-03 0.112E-03
   0.367E+02 -.362E+02 -.345E+02   -.360E+02 0.360E+02 0.339E+02   -.768E+00 0.143E+00 0.605E+00   0.201E-05 0.364E-03 -.149E-03
   0.320E+02 -.377E+02 0.305E+02   -.309E+02 0.382E+02 -.302E+02   -.114E+01 -.463E+00 -.296E+00   0.692E-04 0.301E-03 0.131E-03
   -.320E+02 0.275E+02 -.144E+02   0.308E+02 -.280E+02 0.148E+02   0.122E+01 0.431E+00 -.383E+00   -.196E-03 -.230E-03 0.115E-03
   -.600E+01 0.490E+02 -.170E-01   0.420E+01 -.507E+02 -.308E+00   0.181E+01 0.168E+01 0.330E+00   -.275E-03 -.255E-03 -.477E-03
   -.306E+02 0.288E+02 0.197E+02   0.293E+02 -.293E+02 -.193E+02   0.123E+01 0.554E+00 -.415E+00   -.171E-03 -.235E-03 0.387E-03
   0.213E-04 0.164E-03 -.632E+02   -.161E-04 -.175E-03 0.701E+02   -.651E-05 0.112E-04 -.694E+01   0.712E-07 0.286E-06 0.379E-04
   -.785E-05 0.122E-03 -.729E+02   0.169E-04 -.135E-03 0.807E+02   -.989E-05 0.123E-04 -.785E+01   -.104E-06 0.433E-07 0.824E-04
   -.113E-03 -.498E-05 -.759E+02   0.137E-03 -.120E-05 0.837E+02   -.251E-04 0.675E-05 -.783E+01   -.115E-06 0.201E-07 0.153E-04
   0.138E-04 -.137E-03 -.650E+02   -.104E-04 0.153E-03 0.729E+02   -.247E-05 -.178E-04 -.787E+01   -.246E-06 -.891E-08 0.101E-03
 -----------------------------------------------------------------------------------------------
   0.112E-04 0.988E-04 -.931E+02   -.351E-13 0.229E-12 0.199E-12   -.335E-04 0.593E-04 0.931E+02   0.145E-04 -.294E-04 0.163E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85126      0.69456      0.41752         0.005279     -0.001225      0.000669
      2.96318      0.68196      7.32095         0.012889      0.007215     -0.003915
      2.90011      0.70160     14.23367         0.003562     -0.003821      0.001360
      1.85592      7.53757      6.37768        -0.010512      0.000841      0.003781
      2.08226      7.58753     13.28749        -0.008076      0.002359      0.004728
      1.89403      7.55841     20.19897        -0.007350      0.000449      0.001075
      7.52502      2.12198      0.41752        -0.001573      0.005176      0.000661
      7.47997      2.22521      7.32095        -0.012695      0.007566     -0.003909
      7.49451      2.16075     14.23368         0.001545      0.005001      0.001387
     -2.67962      6.11091      6.37768         0.004518     -0.009539      0.003782
     -2.83605      6.28194     13.28749         0.001992     -0.008170      0.004723
     -2.71672      6.13349     20.19897         0.003271     -0.006597      0.001083
      3.95196      5.45587      0.41753        -0.003679     -0.003934      0.000603
      3.88508      5.36524      7.32096        -0.000193     -0.014774     -0.003911
      3.93363      5.41005     14.23368        -0.005097     -0.001162      0.001389
      0.82369      2.89635      6.37768         0.006000      0.008674      0.003775
      0.75379      2.67535     13.28749         0.006083      0.005820      0.004705
      0.82268      2.85292     20.19897         0.004078      0.006143      0.001084
      1.93362      7.58835      3.87469         0.004019      0.006921      0.005563
      2.13805      7.62512     10.82441         0.004329      0.005980      0.005400
      1.92797      7.57935     17.69662        -0.002608      0.002273      0.001931
      2.87930      0.70901      2.92099         0.005864      0.000339      0.000175
      2.99814      0.72030      9.84095        -0.004332     -0.002684     -0.003141
      2.90678      0.69866     16.73987         0.010869      0.003307      0.000957
     -2.76244      6.15281      3.87469        -0.008026      0.000017      0.005561
     -2.89649      6.31145     10.82441        -0.007342      0.000755      0.005390
     -2.75182      6.15241     17.69662        -0.000666     -0.003401      0.001933
      7.49849      2.13904      2.92099        -0.003213      0.004904      0.000188
      7.42928      2.23633      9.84096         0.004495     -0.002400     -0.003147
      7.49372      2.16801     16.73988        -0.008301      0.007761      0.000941
      0.82881      2.80367      3.87469         0.003991     -0.006943      0.005568
      0.75844      2.60826     10.82441         0.003021     -0.006724      0.005379
      0.82384      2.81305     17.69662         0.003260      0.001138      0.001940
      3.95045      5.42437      2.92099        -0.002646     -0.005247      0.000196
      3.90080      5.31577      9.84096        -0.000160      0.005113     -0.003137
      3.92775      5.40574     16.73988        -0.002559     -0.011067      0.000944
     -0.84695      4.02733      1.65919         0.001870      0.001243      0.000135
     -0.89475      4.09879      8.60231        -0.000365     -0.000291     -0.002121
     -0.86332      4.05625     15.47253         0.001316      0.002699      0.001243
      5.62496      4.24610      5.12064         0.002837     -0.006488      0.001116
      5.57630      4.31476     12.05496        -0.001365     -0.004319      0.001897
      5.62155      4.24763     18.94328        -0.000010     -0.002934     -0.001082
      1.71178      5.52526      1.65919        -0.002003      0.000990      0.000131
      1.67379      5.44813      8.60232         0.000385     -0.000133     -0.002116
      1.69493      5.49663     15.47253        -0.002987     -0.000204      0.001251
      3.06244      2.74831      5.12064         0.004176      0.005723      0.001112
      3.02731      2.67185     12.05496         0.004409      0.000978      0.001899
      3.06282      2.74460     18.94328         0.002614      0.001441     -0.001071
     -0.86483      6.99222      1.65919         0.000129     -0.002220      0.000140
     -0.77905      6.99789      8.60231        -0.000057      0.000417     -0.002125
     -0.83160      6.99195     15.47252         0.001687     -0.002507      0.001252
      5.64082      1.27800      5.12065        -0.007019      0.000767      0.001121
      5.72462      1.28581     12.05496        -0.003055      0.003342      0.001894
      5.64385      1.28018     18.94328        -0.002519      0.001508     -0.001044
      5.02017      1.03198      1.64661         0.005914     -0.002981     -0.000856
      5.11652      1.04060      8.56541         0.006169     -0.002932      0.011072
      5.05329      1.03249     15.47784         0.007748     -0.003837     -0.005774
     -0.25788      7.24148      5.06698        -0.003996     -0.000435     -0.007956
     -0.07586      7.23012     12.02219         0.000275      0.001904     -0.003741
     -0.24366      7.24058     18.92112        -0.005519      0.001955     -0.002789
      6.14836      3.83160      1.64661        -0.000342      0.006591     -0.000853
      6.09271      3.91074      8.56540        -0.000553      0.006811      0.011077
      6.13135      3.86003     15.47783        -0.000559      0.008642     -0.005758
     -1.36629      4.42834      5.06698         0.002357     -0.003241     -0.007964
     -1.44746      4.59165     12.02220        -0.001786     -0.000715     -0.003738
     -1.37262      4.44111     18.92112         0.001059     -0.005759     -0.002788
      3.15972      3.40883      1.64661        -0.005540     -0.003605     -0.000853
      3.11901      3.32107      8.56540        -0.005631     -0.003860      0.011076
      3.14359      3.37989     15.47784        -0.007202     -0.004803     -0.005760
      1.62417      4.87500      5.06698         0.001612      0.003702     -0.007959
      1.52332      4.72305     12.02220         0.001518     -0.001160     -0.003741
      1.61627      4.86313     18.92111         0.004452      0.003820     -0.002786
      0.00000      0.00000      1.89000        -0.000000     -0.000002     -0.004488
      4.77608      8.27241      8.33217        -0.000001      0.000002     -0.020933
      4.77608      8.27240     15.83346        -0.000002     -0.000001     -0.000096
      9.55215      0.00001      5.42417         0.000002     -0.000005     -0.002897
      9.55216      0.00000     19.15467        -0.000001     -0.000004      0.001166
      1.19848      2.07299      1.67974        -0.002275      0.000092     -0.000439
      1.13358      1.87747      8.50005        -0.003765      0.001922     -0.000273
      1.19628      2.02678     15.51842        -0.002831     -0.000566      0.000510
      3.58787      6.23080      5.14247         0.003904      0.000376      0.000813
      3.49070      5.92930     11.99077        -0.000429      0.001389     -0.000262
      3.57592      6.19319     18.95799         0.002258     -0.000855     -0.001683
      7.15766      0.00142      1.67974         0.001057     -0.002014     -0.000439
      7.35943      0.04298      8.50005         0.000218     -0.004225     -0.000272
      7.19877      0.02262     15.51842         0.001912     -0.002160      0.000508
     -2.41389      8.26420      5.14247        -0.002285      0.003190      0.000819
      2.67188      0.05839     11.99077        -0.000991     -0.001067     -0.000260
     -2.37535      8.27266     18.95799        -0.000388      0.002378     -0.001687
      5.97210      6.19800      1.67973         0.001217      0.001922     -0.000435
      5.83522      6.35197      8.50005         0.003548      0.002304     -0.000276
      5.93318      6.22300     15.51842         0.000927      0.002744      0.000505
     -1.17398      2.04983      5.14247        -0.001627     -0.003587      0.000824
      8.16565      2.28472     11.99077         0.001421     -0.000319     -0.000265
     -1.20058      2.07897     18.95799        -0.001869     -0.001526     -0.001687
      0.00000      5.51494      6.83423        -0.000005      0.000002     -0.002272
      0.00000      5.51494     13.78452        -0.000001      0.000001      0.001841
      0.00000      5.51494     20.69480        -0.000002     -0.000004      0.000294
      4.77608      2.75746      6.82083         0.000000     -0.000000      0.002353
      4.77607      2.75747     13.77291         0.000002      0.000005      0.000780
      4.77608      2.75747     20.67972        -0.000000      0.000005      0.001355
      4.77608      2.75747      3.41704         0.000000      0.000004      0.002469
      4.77608      2.75748     10.23077        -0.000008     -0.000018      0.002065
      4.77608      2.75747     17.24767         0.000003     -0.000003     -0.000072
      0.00000      5.51494      3.38122        -0.000008     -0.000007     -0.001679
     -0.00001      5.51493     10.22309        -0.000001      0.000003     -0.003104
     -0.00000      5.51494     17.21695        -0.000002     -0.000005      0.000878
      3.66638      0.25050      1.66792         0.004992     -0.001477     -0.000619
      3.77271      0.25494      8.56824         0.004119      0.002857      0.000512
      3.70182      0.24947     15.48864         0.006021     -0.000516     -0.000989
      1.09638      8.01785      5.11425        -0.004784      0.002433     -0.000105
      1.27237      8.03785     12.03886        -0.002760      0.005320      0.003883
      1.10998      8.02117     18.94495        -0.005158      0.002270     -0.001007
      7.50203      3.04992      1.66792        -0.001262      0.005084     -0.000621
      7.44502      3.13979      8.56824        -0.004521      0.002171      0.000509
      7.48520      3.08113     15.48864        -0.002588      0.005479     -0.001010
     -2.71578      5.21298      5.11425         0.000338     -0.005370     -0.000082
     -2.82109      5.35539     12.03887        -0.003233     -0.005063      0.003884
     -2.72545      5.22310     18.94495         0.000616     -0.005617     -0.001011
      3.15983      4.97199      1.66792        -0.003782     -0.003661     -0.000576
      3.11050      4.87767      8.56824         0.000437     -0.004998      0.000501
      3.14122      4.94181     15.48864        -0.003451     -0.004987     -0.001011
      1.61940      3.31399      5.11425         0.004491      0.002907     -0.000097
      1.54871      3.15158     12.03887         0.006006     -0.000319      0.003898
      1.61547      3.30055     18.94495         0.004489      0.003349     -0.001028
      9.55215      0.00000      6.43403        -0.000001     -0.000000      0.006283
      4.77608      8.27241     20.13393        -0.000001     -0.000002     -0.004109
      0.00000      0.00000      2.86972        -0.000002     -0.000000     -0.007442
     -4.77607      8.27241     16.81285         0.000001     -0.000002     -0.002676
 -----------------------------------------------------------------------------------
    total drift:                               -0.000008      0.000129     -0.002980


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09644896 eV

  energy  without entropy=     -918.09644896  energy(sigma->0) =     -918.09644896
 
 d Force = 0.4693535E-03[ 0.416E-03, 0.523E-03]  d Energy = 0.4651567E-03 0.420E-05
 d Force = 0.4229587E+00[ 0.422E+00, 0.424E+00]  d Ewald  = 0.4229556E+00 0.310E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.69087     -0.00110      0.00001
     -0.00110    -42.69228     -0.00004
      0.00001     -0.00004    -45.70894
  FORCES: max atom, RMS     0.020933    0.006819
  FORCE total and by dimension    0.077449    0.020933
  Stress total and by dimension   75.726136   45.708935
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.116E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3293
 eigenvalue spectrum of G is  7.4223  7.4223  1.4263  1.0463


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


    WAVPRE:  cpu time    0.02: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60723.45 KBytes
  max/ min on nodes  :       5676.21       4738.78

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.90: real time   11.96


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.81
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.90: real time    1.90

 eigenvalue-minimisations  :  4572
 total energy-change (2. order) :-0.6925233E-04  (-0.1756517E-01)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1204892 magnetization 

 Broyden mixing:
  rms(total) = 0.70013E-02    rms(broyden)= 0.69464E-02
  rms(prec ) = 0.71673E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.17597317
  -Hartree energ DENC   =    -17844.41226109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30775274
  PAW double counting   =    101285.27929923  -101278.57014191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.05745355
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09651846 eV

  energy without entropy =     -918.09651846  energy(sigma->0) =     -918.09651846


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




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3849296E-03  (-0.4296224E-03)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1205365 magnetization 

 Broyden mixing:
  rms(total) = 0.34487E-02    rms(broyden)= 0.34346E-02
  rms(prec ) = 0.36503E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8506
  0.8506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.17597317
  -Hartree energ DENC   =    -17844.40556530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30751464
  PAW double counting   =    101285.52774761  -101278.81826008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.06462638
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09690339 eV

  energy without entropy =     -918.09690339  energy(sigma->0) =     -918.09690339


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




----------------------------------------- Iteration    6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5165
 total energy-change (2. order) : 0.3272010E-04  (-0.1426953E-04)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1206195 magnetization 

 Broyden mixing:
  rms(total) = 0.23741E-02    rms(broyden)= 0.23726E-02
  rms(prec ) = 0.25310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6604
  1.0406  2.2802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.17597317
  -Hartree energ DENC   =    -17844.40544368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30728618
  PAW double counting   =    101285.35586492  -101278.64704927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.06381494
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09687067 eV

  energy without entropy =     -918.09687067  energy(sigma->0) =     -918.09687067


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




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4233
 total energy-change (2. order) : 0.7490642E-05  (-0.1441809E-04)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1207941 magnetization 

 Broyden mixing:
  rms(total) = 0.11726E-02    rms(broyden)= 0.11716E-02
  rms(prec ) = 0.12474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2448
  2.1503  0.9645  0.6197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.17597317
  -Hartree energ DENC   =    -17844.41305585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30673517
  PAW double counting   =    101284.96283715  -101278.25627617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.05338961
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09686318 eV

  energy without entropy =     -918.09686318  energy(sigma->0) =     -918.09686318


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




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4757
 total energy-change (2. order) : 0.4491856E-05  (-0.6804105E-06)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1207958 magnetization 

 Broyden mixing:
  rms(total) = 0.69897E-03    rms(broyden)= 0.69893E-03
  rms(prec ) = 0.74215E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3672
  2.0988  1.1986  1.1986  0.9728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.17597317
  -Hartree energ DENC   =    -17844.41482279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30685250
  PAW double counting   =    101285.03479883  -101278.32817135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.05180200
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09685869 eV

  energy without entropy =     -918.09685869  energy(sigma->0) =     -918.09685869


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.79
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  4268
 total energy-change (2. order) : 0.2505549E-06  (-0.1461707E-05)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1207095 magnetization 

 Broyden mixing:
  rms(total) = 0.29646E-03    rms(broyden)= 0.29580E-03
  rms(prec ) = 0.31924E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3097
  2.3350  1.0217  1.0217  1.0851  1.0851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.17597317
  -Hartree energ DENC   =    -17844.41882688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30706831
  PAW double counting   =    101285.16122562  -101278.45466778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.04794383
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09685844 eV

  energy without entropy =     -918.09685844  energy(sigma->0) =     -918.09685844


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




----------------------------------------- Iteration    6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.54: real time    0.54
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.04

 eigenvalue-minimisations  :  2578
 total energy-change (2. order) : 0.3110908E-06  (-0.1522944E-06)
 number of electron     856.0000017 magnetization 
 augmentation part      122.1207095 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.17597317
  -Hartree energ DENC   =    -17844.41847993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30689348
  PAW double counting   =    101285.12002666  -101278.41358339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.04800106
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09685813 eV

  energy without entropy =     -918.09685813  energy(sigma->0) =     -918.09685813


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4705       2 -71.2887       3 -71.8327       4 -71.2101       5 -71.9486
       6 -71.5588       7 -71.4705       8 -71.2887       9 -71.8327      10 -71.2101
      11 -71.9486      12 -71.5588      13 -71.4705      14 -71.2887      15 -71.8327
      16 -71.2101      17 -71.9486      18 -71.5588      19 -71.2946      20 -71.8518
      21 -71.6499      22 -71.3619      23 -71.4552      24 -71.7467      25 -71.2946
      26 -71.8518      27 -71.6499      28 -71.3619      29 -71.4552      30 -71.7467
      31 -71.2946      32 -71.8518      33 -71.6499      34 -71.3618      35 -71.4552
      36 -71.7467      37 -71.6594      38 -71.5616      39 -72.0220      40 -71.4936
      41 -72.1943      42 -71.8454      43 -71.6594      44 -71.5616      45 -72.0220
      46 -71.4936      47 -72.1943      48 -71.8454      49 -71.6594      50 -71.5616
      51 -72.0220      52 -71.4936      53 -72.1943      54 -71.8454      55 -71.6423
      56 -71.4506      57 -71.9910      58 -71.4547      59 -72.2910      60 -71.8237
      61 -71.6423      62 -71.4506      63 -71.9910      64 -71.4547      65 -72.2910
      66 -71.8237      67 -71.6423      68 -71.4506      69 -71.9910      70 -71.4547
      71 -72.2910      72 -71.8237      73 -71.1047      74 -68.7555      75 -71.4123
      76 -70.4302      77 -71.3088      78 -44.5291      79 -43.9170      80 -44.8425
      81 -44.3418      82 -45.3395      83 -44.7260      84 -44.5291      85 -43.9170
      86 -44.8424      87 -44.3418      88 -45.3395      89 -44.7260      90 -44.5290
      91 -43.9170      92 -44.8425      93 -44.3418      94 -45.3395      95 -44.7260
      96 -44.6647      97 -45.3511      98 -44.9276      99 -44.5823     100 -45.2776
     101 -44.8863     102 -44.7650     103 -44.9604     104 -45.0968     105 -44.6525
     106 -44.9993     107 -45.0428     108 -86.4801     109 -86.3772     110 -86.8376
     111 -86.3105     112 -87.0127     113 -86.6656     114 -86.4801     115 -86.3772
     116 -86.8376     117 -86.3105     118 -87.0127     119 -86.6656     120 -86.4801
     121 -86.3772     122 -86.8376     123 -86.3105     124 -87.0127     125 -86.6656
     126 -34.2629     127 -36.0142     128 -35.8004     129 -36.0716
 
 
 
 E-fermi :   3.3031     XC(G=0):  -9.9341     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4728      2.00000
      2     -36.4701      2.00000
      3     -36.4701      2.00000
      4     -36.4670      2.00000
      5     -36.3941      2.00000
      6     -36.2114      2.00000
      7     -36.1615      2.00000
      8     -36.1287      2.00000
      9     -36.0778      2.00000
     10     -36.0414      2.00000
     11     -36.0043      2.00000
     12     -35.9729      2.00000
     13     -35.9695      2.00000
     14     -35.9695      2.00000
     15     -35.8783      2.00000
     16     -35.8531      2.00000
     17     -35.8504      2.00000
     18     -35.8504      2.00000
     19     -35.7823      2.00000
     20     -35.7683      2.00000
     21     -35.7012      2.00000
     22     -35.6568      2.00000
     23     -35.6541      2.00000
     24     -35.6541      2.00000
     25     -35.4675      2.00000
     26     -35.4643      2.00000
     27     -35.4643      2.00000
     28     -35.0653      2.00000
     29     -35.0568      2.00000
     30     -35.0568      2.00000
     31     -18.6810      2.00000
     32     -18.6810      2.00000
     33     -18.6681      2.00000
     34     -18.5669      2.00000
     35     -18.5064      2.00000
     36     -18.5064      2.00000
     37     -18.3743      2.00000
     38     -18.3122      2.00000
     39     -18.3122      2.00000
     40     -18.1911      2.00000
     41     -18.1783      2.00000
     42     -18.1281      2.00000
     43     -18.1281      2.00000
     44     -18.1029      2.00000
     45     -18.1029      2.00000
     46     -18.0147      2.00000
     47     -17.9341      2.00000
     48     -17.9340      2.00000
     49     -17.8524      2.00000
     50     -17.7700      2.00000
     51     -17.7597      2.00000
     52     -17.7597      2.00000
     53     -17.6716      2.00000
     54     -17.6105      2.00000
     55     -17.6049      2.00000
     56     -17.6049      2.00000
     57     -17.5333      2.00000
     58     -17.5333      2.00000
     59     -17.5157      2.00000
     60     -17.4891      2.00000
     61     -17.4891      2.00000
     62     -17.4475      2.00000
     63     -17.4293      2.00000
     64     -17.3874      2.00000
     65     -17.3874      2.00000
     66     -17.3554      2.00000
     67     -17.3338      2.00000
     68     -17.3256      2.00000
     69     -17.3256      2.00000
     70     -17.2737      2.00000
     71     -17.2737      2.00000
     72     -17.2687      2.00000
     73     -17.2574      2.00000
     74     -17.2574      2.00000
     75     -17.2041      2.00000
     76     -17.2041      2.00000
     77     -17.2011      2.00000
     78     -17.1828      2.00000
     79     -17.1479      2.00000
     80     -17.1479      2.00000
     81     -17.1179      2.00000
     82     -17.1151      2.00000
     83     -17.1151      2.00000
     84     -17.0972      2.00000
     85     -17.0832      2.00000
     86     -17.0832      2.00000
     87     -17.0672      2.00000
     88     -17.0663      2.00000
     89     -17.0663      2.00000
     90     -17.0382      2.00000
     91     -17.0382      2.00000
     92     -17.0223      2.00000
     93     -17.0095      2.00000
     94     -16.9976      2.00000
     95     -16.9976      2.00000
     96     -16.9713      2.00000
     97     -16.9515      2.00000
     98     -16.9515      2.00000
     99     -16.9274      2.00000
    100     -16.9208      2.00000
    101     -16.9208      2.00000
    102     -16.8947      2.00000
    103     -16.8947      2.00000
    104     -16.8690      2.00000
    105     -16.8690      2.00000
    106     -16.8612      2.00000
    107     -16.8164      2.00000
    108     -16.8164      2.00000
    109     -16.8117      2.00000
    110     -16.7859      2.00000
    111     -16.7859      2.00000
    112     -16.7804      2.00000
    113     -16.7645      2.00000
    114     -16.7645      2.00000
    115     -16.7634      2.00000
    116     -16.7316      2.00000
    117     -16.7045      2.00000
    118     -16.7045      2.00000
    119     -16.6618      2.00000
    120     -16.6256      2.00000
    121     -16.6256      2.00000
    122     -16.5897      2.00000
    123     -16.5897      2.00000
    124     -16.5561      2.00000
    125     -16.5530      2.00000
    126     -16.5530      2.00000
    127     -16.4937      2.00000
    128     -16.4084      2.00000
    129     -16.4084      2.00000
    130     -16.3877      2.00000
    131     -16.2869      2.00000
    132     -16.2869      2.00000
    133     -16.2632      2.00000
    134     -16.2518      2.00000
    135     -16.2518      2.00000
    136     -16.2039      2.00000
    137     -16.0703      2.00000
    138     -16.0703      2.00000
    139     -15.8406      2.00000
    140     -15.8262      2.00000
    141     -15.8262      2.00000
    142     -15.7204      2.00000
    143     -15.7204      2.00000
    144     -15.6848      2.00000
    145     -15.6145      2.00000
    146     -15.6096      2.00000
    147     -15.6096      2.00000
    148     -15.5234      2.00000
    149     -15.5234      2.00000
    150     -15.4962      2.00000
    151     -15.4561      2.00000
    152     -15.4498      2.00000
    153     -15.4498      2.00000
    154     -15.4420      2.00000
    155     -15.4331      2.00000
    156     -15.4331      2.00000
    157     -15.4296      2.00000
    158     -15.4007      2.00000
    159     -15.4007      2.00000
    160     -15.3025      2.00000
    161     -15.3025      2.00000
    162     -15.2803      2.00000
    163     -15.2703      2.00000
    164     -15.2448      2.00000
    165     -15.2448      2.00000
    166     -15.2261      2.00000
    167     -15.2143      2.00000
    168     -15.2143      2.00000
    169     -15.1617      2.00000
    170     -15.1617      2.00000
    171     -15.1478      2.00000
    172     -15.1157      2.00000
    173     -15.1157      2.00000
    174     -15.0967      2.00000
    175     -15.0626      2.00000
    176     -15.0626      2.00000
    177     -15.0513      2.00000
    178     -15.0309      2.00000
    179     -15.0309      2.00000
    180     -15.0156      2.00000
    181     -14.9758      2.00000
    182     -14.9758      2.00000
    183     -14.9722      2.00000
    184     -14.9594      2.00000
    185     -14.9279      2.00000
    186     -14.9279      2.00000
    187     -14.9213      2.00000
    188     -14.8763      2.00000
    189     -14.8763      2.00000
    190     -14.8660      2.00000
    191     -14.8244      2.00000
    192     -14.7972      2.00000
    193     -14.7972      2.00000
    194     -14.7950      2.00000
    195     -14.6680      2.00000
    196     -13.9034      2.00000
    197     -10.8748      2.00000
    198      -5.6175      2.00000
    199      -5.3620      2.00000
    200      -5.3389      2.00000
    201      -5.3389      2.00000
    202      -5.1848      2.00000
    203      -5.1714      2.00000
    204      -5.1714      2.00000
    205      -5.0148      2.00000
    206      -4.9999      2.00000
    207      -4.9999      2.00000
    208      -4.9042      2.00000
    209      -4.8194      2.00000
    210      -4.8194      2.00000
    211      -4.7261      2.00000
    212      -4.7260      2.00000
    213      -4.7003      2.00000
    214      -4.6265      2.00000
    215      -4.6265      2.00000
    216      -3.4143      2.00000
    217      -3.4143      2.00000
    218      -3.4039      2.00000
    219      -3.3006      2.00000
    220      -3.3006      2.00000
    221      -3.2893      2.00000
    222      -3.2341      2.00000
    223      -3.1459      2.00000
    224      -3.1358      2.00000
    225      -3.1358      2.00000
    226      -3.0947      2.00000
    227      -3.0289      2.00000
    228      -3.0289      2.00000
    229      -3.0102      2.00000
    230      -2.9832      2.00000
    231      -2.9832      2.00000
    232      -2.9360      2.00000
    233      -2.9360      2.00000
    234      -2.9247      2.00000
    235      -2.8880      2.00000
    236      -2.8761      2.00000
    237      -2.8544      2.00000
    238      -2.8544      2.00000
    239      -2.8415      2.00000
    240      -2.8415      2.00000
    241      -2.7922      2.00000
    242      -2.7841      2.00000
    243      -2.7841      2.00000
    244      -2.7532      2.00000
    245      -2.7294      2.00000
    246      -2.7294      2.00000
    247      -2.6721      2.00000
    248      -2.6712      2.00000
    249      -2.6712      2.00000
    250      -2.6426      2.00000
    251      -2.6056      2.00000
    252      -2.6056      2.00000
    253      -2.6004      2.00000
    254      -2.5175      2.00000
    255      -2.5175      2.00000
    256      -2.5171      2.00000
    257      -2.4830      2.00000
    258      -2.4555      2.00000
    259      -2.4555      2.00000
    260      -2.4334      2.00000
    261      -2.4241      2.00000
    262      -2.4241      2.00000
    263      -2.3630      2.00000
    264      -2.3297      2.00000
    265      -2.3297      2.00000
    266      -2.3033      2.00000
    267      -2.2494      2.00000
    268      -2.2494      2.00000
    269      -2.2187      2.00000
    270      -2.1965      2.00000
    271      -2.1965      2.00000
    272      -1.9924      2.00000
    273      -1.5187      2.00000
    274      -1.4789      2.00000
    275      -1.3236      2.00000
    276      -1.2730      2.00000
    277      -1.2385      2.00000
    278      -1.2385      2.00000
    279      -1.1231      2.00000
    280      -1.0397      2.00000
    281      -1.0397      2.00000
    282      -1.0276      2.00000
    283      -0.9574      2.00000
    284      -0.9268      2.00000
    285      -0.8877      2.00000
    286      -0.8754      2.00000
    287      -0.8754      2.00000
    288      -0.8437      2.00000
    289      -0.8174      2.00000
    290      -0.8174      2.00000
    291      -0.7575      2.00000
    292      -0.7575      2.00000
    293      -0.7458      2.00000
    294      -0.7323      2.00000
    295      -0.7323      2.00000
    296      -0.7014      2.00000
    297      -0.7014      2.00000
    298      -0.6444      2.00000
    299      -0.6178      2.00000
    300      -0.6178      2.00000
    301      -0.6079      2.00000
    302      -0.5854      2.00000
    303      -0.5854      2.00000
    304      -0.5301      2.00000
    305      -0.5205      2.00000
    306      -0.5205      2.00000
    307      -0.5012      2.00000
    308      -0.5012      2.00000
    309      -0.4865      2.00000
    310      -0.4554      2.00000
    311      -0.4080      2.00000
    312      -0.4080      2.00000
    313      -0.3987      2.00000
    314      -0.3616      2.00000
    315      -0.3616      2.00000
    316      -0.3394      2.00000
    317      -0.3394      2.00000
    318      -0.3042      2.00000
    319      -0.3042      2.00000
    320      -0.2696      2.00000
    321      -0.2696      2.00000
    322      -0.2654      2.00000
    323      -0.2377      2.00000
    324      -0.1959      2.00000
    325      -0.1959      2.00000
    326      -0.1736      2.00000
    327      -0.1736      2.00000
    328      -0.1271      2.00000
    329      -0.1271      2.00000
    330      -0.1129      2.00000
    331      -0.0850      2.00000
    332      -0.0850      2.00000
    333      -0.0543      2.00000
    334      -0.0378      2.00000
    335      -0.0378      2.00000
    336      -0.0132      2.00000
    337       0.0254      2.00000
    338       0.0254      2.00000
    339       0.0526      2.00000
    340       0.0670      2.00000
    341       0.0670      2.00000
    342       0.0961      2.00000
    343       0.1669      2.00000
    344       0.1669      2.00000
    345       0.1776      2.00000
    346       0.1961      2.00000
    347       0.1963      2.00000
    348       0.1963      2.00000
    349       0.2077      2.00000
    350       0.2931      2.00000
    351       0.2931      2.00000
    352       0.3331      2.00000
    353       0.3331      2.00000
    354       0.3480      2.00000
    355       0.3604      2.00000
    356       0.4108      2.00000
    357       0.4108      2.00000
    358       0.4929      2.00000
    359       0.4929      2.00000
    360       0.5505      2.00000
    361       0.6368      2.00000
    362       0.6527      2.00000
    363       0.6527      2.00000
    364       0.6812      2.00000
    365       0.6813      2.00000
    366       0.7097      2.00000
    367       0.8092      2.00000
    368       0.8092      2.00000
    369       0.8510      2.00000
    370       0.8510      2.00000
    371       0.9093      2.00000
    372       0.9351      2.00000
    373       0.9351      2.00000
    374       0.9706      2.00000
    375       0.9852      2.00000
    376       0.9852      2.00000
    377       1.0225      2.00000
    378       1.0225      2.00000
    379       1.0235      2.00000
    380       1.0402      2.00000
    381       1.0402      2.00000
    382       1.1127      2.00000
    383       1.1800      2.00000
    384       1.1800      2.00000
    385       1.1828      2.00000
    386       1.2246      2.00000
    387       1.2317      2.00000
    388       1.2317      2.00000
    389       1.2787      2.00000
    390       1.2787      2.00000
    391       1.2885      2.00000
    392       1.3182      2.00000
    393       1.3182      2.00000
    394       1.3668      2.00000
    395       1.3668      2.00000
    396       1.3848      2.00000
    397       1.4015      2.00000
    398       1.4015      2.00000
    399       1.4068      2.00000
    400       1.4322      2.00000
    401       1.4322      2.00000
    402       1.4368      2.00000
    403       1.4780      2.00000
    404       1.4780      2.00000
    405       1.4808      2.00000
    406       1.5140      2.00000
    407       1.5140      2.00000
    408       1.5404      2.00000
    409       1.5833      2.00000
    410       1.5833      2.00000
    411       1.6080      2.00000
    412       1.6081      2.00000
    413       1.6124      2.00000
    414       1.6564      2.00000
    415       1.6811      2.00000
    416       1.6811      2.00000
    417       1.7460      2.00000
    418       1.7460      2.00000
    419       1.7928      2.00000
    420       1.8587      2.00000
    421       1.9177      2.00000
    422       1.9177      2.00000
    423       1.9732      2.00000
    424       2.0050      2.00000
    425       2.0050      2.00000
    426       2.9621      2.00000
    427       2.9621      2.00000
    428       3.0508      2.00000
    429       6.2461      0.00000
    430       7.3096      0.00000
    431       7.8300      0.00000
    432       7.9550      0.00000
    433       7.9800      0.00000
    434       7.9800      0.00000
    435       8.0105      0.00000
    436       8.2498      0.00000
    437       8.3124      0.00000
    438       8.3124      0.00000
    439       8.3548      0.00000
    440       8.4406      0.00000
    441       8.4886      0.00000
    442       8.4930      0.00000
    443       8.4931      0.00000
    444       8.5228      0.00000
    445       8.5612      0.00000
    446       8.5612      0.00000
    447       8.6378      0.00000
    448       8.6378      0.00000
    449       8.6477      0.00000
    450       8.6864      0.00000
    451       8.6864      0.00000
    452       8.7051      0.00000
    453       8.7459      0.00000
    454       8.7459      0.00000
    455       8.7489      0.00000
    456       8.8080      0.00000
    457       8.8080      0.00000
    458       8.8146      0.00000
    459       8.8929      0.00000
    460       8.8929      0.00000
    461       8.9075      0.00000
    462       8.9437      0.00000
    463       8.9437      0.00000
    464       8.9445      0.00000
    465       9.0039      0.00000
    466       9.0039      0.00000
    467       9.0293      0.00000
    468       9.0776      0.00000
    469       9.0776      0.00000
    470       9.1061      0.00000
    471       9.1061      0.00000
    472       9.1731      0.00000
    473       9.1866      0.00000
    474       9.1866      0.00000
    475       9.1995      0.00000
    476       9.2183      0.00000
    477       9.2183      0.00000
    478       9.2408      0.00000
    479       9.2408      0.00000
    480       9.2937      0.00000
    481       9.3015      0.00000
    482       9.3015      0.00000
    483       9.3184      0.00000
    484       9.3273      0.00000
    485       9.3273      0.00000
    486       9.3645      0.00000
    487       9.3645      0.00000
    488       9.3912      0.00000
    489       9.3912      0.00000
    490       9.4271      0.00000
    491       9.4379      0.00000
    492       9.4379      0.00000
    493       9.4610      0.00000
    494       9.4610      0.00000
    495       9.4623      0.00000
    496       9.4950      0.00000
    497       9.4950      0.00000
    498       9.5224      0.00000
    499       9.5554      0.00000
    500       9.5554      0.00000
    501       9.5876      0.00000
    502       9.6122      0.00000
    503       9.6122      0.00000
    504       9.6502      0.00000
    505       9.6504      0.00000
    506       9.6639      0.00000
    507       9.6642      0.00000
    508       9.6674      0.00000
    509       9.7195      0.00000
    510       9.7198      0.00000
    511       9.7467      0.00000
    512       9.7479      0.00000
    513       9.7568      0.00000
    514       9.7755      0.00000
    515       9.7771      0.00000
    516       9.8082      0.00000
    517       9.8273      0.00000
    518       9.8319      0.00000
    519       9.8462      0.00000
    520       9.8720      0.00000
    521       9.8870      0.00000
    522       9.9216      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4724      2.00000
      2     -36.4705      2.00000
      3     -36.4702      2.00000
      4     -36.4668      2.00000
      5     -36.3941      2.00000
      6     -36.2114      2.00000
      7     -36.1615      2.00000
      8     -36.1287      2.00000
      9     -36.0778      2.00000
     10     -36.0414      2.00000
     11     -36.0043      2.00000
     12     -35.9729      2.00000
     13     -35.9695      2.00000
     14     -35.9695      2.00000
     15     -35.8783      2.00000
     16     -35.8531      2.00000
     17     -35.8504      2.00000
     18     -35.8504      2.00000
     19     -35.7823      2.00000
     20     -35.7683      2.00000
     21     -35.7012      2.00000
     22     -35.6568      2.00000
     23     -35.6540      2.00000
     24     -35.6540      2.00000
     25     -35.4675      2.00000
     26     -35.4643      2.00000
     27     -35.4643      2.00000
     28     -35.0653      2.00000
     29     -35.0569      2.00000
     30     -35.0568      2.00000
     31     -18.7363      2.00000
     32     -18.6669      2.00000
     33     -18.6137      2.00000
     34     -18.5860      2.00000
     35     -18.5107      2.00000
     36     -18.4795      2.00000
     37     -18.4034      2.00000
     38     -18.3216      2.00000
     39     -18.2792      2.00000
     40     -18.2177      2.00000
     41     -18.1794      2.00000
     42     -18.1360      2.00000
     43     -18.1200      2.00000
     44     -18.1014      2.00000
     45     -18.0873      2.00000
     46     -18.0499      2.00000
     47     -17.9616      2.00000
     48     -17.9007      2.00000
     49     -17.8295      2.00000
     50     -17.8130      2.00000
     51     -17.7531      2.00000
     52     -17.6844      2.00000
     53     -17.6627      2.00000
     54     -17.6015      2.00000
     55     -17.5899      2.00000
     56     -17.5780      2.00000
     57     -17.5667      2.00000
     58     -17.5524      2.00000
     59     -17.5181      2.00000
     60     -17.5022      2.00000
     61     -17.4584      2.00000
     62     -17.4521      2.00000
     63     -17.4269      2.00000
     64     -17.4066      2.00000
     65     -17.3756      2.00000
     66     -17.3485      2.00000
     67     -17.3324      2.00000
     68     -17.3180      2.00000
     69     -17.3078      2.00000
     70     -17.2871      2.00000
     71     -17.2742      2.00000
     72     -17.2684      2.00000
     73     -17.2587      2.00000
     74     -17.2424      2.00000
     75     -17.2318      2.00000
     76     -17.2245      2.00000
     77     -17.1877      2.00000
     78     -17.1738      2.00000
     79     -17.1539      2.00000
     80     -17.1460      2.00000
     81     -17.1386      2.00000
     82     -17.1227      2.00000
     83     -17.1145      2.00000
     84     -17.0981      2.00000
     85     -17.0881      2.00000
     86     -17.0794      2.00000
     87     -17.0721      2.00000
     88     -17.0648      2.00000
     89     -17.0586      2.00000
     90     -17.0511      2.00000
     91     -17.0390      2.00000
     92     -17.0225      2.00000
     93     -17.0125      2.00000
     94     -17.0024      2.00000
     95     -16.9873      2.00000
     96     -16.9788      2.00000
     97     -16.9589      2.00000
     98     -16.9500      2.00000
     99     -16.9301      2.00000
    100     -16.9255      2.00000
    101     -16.9081      2.00000
    102     -16.8961      2.00000
    103     -16.8831      2.00000
    104     -16.8786      2.00000
    105     -16.8718      2.00000
    106     -16.8553      2.00000
    107     -16.8460      2.00000
    108     -16.8288      2.00000
    109     -16.8212      2.00000
    110     -16.8027      2.00000
    111     -16.7809      2.00000
    112     -16.7730      2.00000
    113     -16.7624      2.00000
    114     -16.7557      2.00000
    115     -16.7377      2.00000
    116     -16.7191      2.00000
    117     -16.7129      2.00000
    118     -16.7039      2.00000
    119     -16.6806      2.00000
    120     -16.6409      2.00000
    121     -16.6245      2.00000
    122     -16.5993      2.00000
    123     -16.5756      2.00000
    124     -16.5722      2.00000
    125     -16.5513      2.00000
    126     -16.5215      2.00000
    127     -16.4788      2.00000
    128     -16.4280      2.00000
    129     -16.4183      2.00000
    130     -16.3879      2.00000
    131     -16.2936      2.00000
    132     -16.2864      2.00000
    133     -16.2739      2.00000
    134     -16.2669      2.00000
    135     -16.2413      2.00000
    136     -16.1838      2.00000
    137     -16.0739      2.00000
    138     -16.0349      2.00000
    139     -15.8495      2.00000
    140     -15.8295      2.00000
    141     -15.7820      2.00000
    142     -15.7279      2.00000
    143     -15.6906      2.00000
    144     -15.6728      2.00000
    145     -15.6499      2.00000
    146     -15.6277      2.00000
    147     -15.5971      2.00000
    148     -15.5464      2.00000
    149     -15.5243      2.00000
    150     -15.5047      2.00000
    151     -15.4915      2.00000
    152     -15.4602      2.00000
    153     -15.4486      2.00000
    154     -15.4434      2.00000
    155     -15.4225      2.00000
    156     -15.4205      2.00000
    157     -15.4150      2.00000
    158     -15.3993      2.00000
    159     -15.3820      2.00000
    160     -15.3142      2.00000
    161     -15.3005      2.00000
    162     -15.2962      2.00000
    163     -15.2744      2.00000
    164     -15.2547      2.00000
    165     -15.2374      2.00000
    166     -15.2324      2.00000
    167     -15.2073      2.00000
    168     -15.1933      2.00000
    169     -15.1761      2.00000
    170     -15.1642      2.00000
    171     -15.1364      2.00000
    172     -15.1298      2.00000
    173     -15.1140      2.00000
    174     -15.1050      2.00000
    175     -15.0816      2.00000
    176     -15.0610      2.00000
    177     -15.0482      2.00000
    178     -15.0273      2.00000
    179     -15.0176      2.00000
    180     -15.0161      2.00000
    181     -14.9967      2.00000
    182     -14.9735      2.00000
    183     -14.9592      2.00000
    184     -14.9537      2.00000
    185     -14.9451      2.00000
    186     -14.9232      2.00000
    187     -14.9124      2.00000
    188     -14.8795      2.00000
    189     -14.8614      2.00000
    190     -14.8587      2.00000
    191     -14.8331      2.00000
    192     -14.8024      2.00000
    193     -14.7929      2.00000
    194     -14.7767      2.00000
    195     -14.6614      2.00000
    196     -13.8975      2.00000
    197     -10.8729      2.00000
    198      -5.5052      2.00000
    199      -5.4245      2.00000
    200      -5.3541      2.00000
    201      -5.3039      2.00000
    202      -5.2064      2.00000
    203      -5.1820      2.00000
    204      -5.1268      2.00000
    205      -5.0305      2.00000
    206      -5.0111      2.00000
    207      -4.9550      2.00000
    208      -4.8825      2.00000
    209      -4.8556      2.00000
    210      -4.8336      2.00000
    211      -4.7583      2.00000
    212      -4.7351      2.00000
    213      -4.7132      2.00000
    214      -4.6408      2.00000
    215      -4.5795      2.00000
    216      -3.6530      2.00000
    217      -3.5542      2.00000
    218      -3.3881      2.00000
    219      -3.3568      2.00000
    220      -3.3087      2.00000
    221      -3.2566      2.00000
    222      -3.2049      2.00000
    223      -3.1739      2.00000
    224      -3.1679      2.00000
    225      -3.1168      2.00000
    226      -3.1078      2.00000
    227      -3.0811      2.00000
    228      -3.0665      2.00000
    229      -3.0466      2.00000
    230      -3.0091      2.00000
    231      -3.0064      2.00000
    232      -2.9792      2.00000
    233      -2.9698      2.00000
    234      -2.9321      2.00000
    235      -2.9253      2.00000
    236      -2.8968      2.00000
    237      -2.8833      2.00000
    238      -2.8495      2.00000
    239      -2.8143      2.00000
    240      -2.8089      2.00000
    241      -2.7865      2.00000
    242      -2.7841      2.00000
    243      -2.7637      2.00000
    244      -2.7392      2.00000
    245      -2.7359      2.00000
    246      -2.7077      2.00000
    247      -2.6881      2.00000
    248      -2.6478      2.00000
    249      -2.6361      2.00000
    250      -2.6215      2.00000
    251      -2.6127      2.00000
    252      -2.5766      2.00000
    253      -2.5658      2.00000
    254      -2.5609      2.00000
    255      -2.5167      2.00000
    256      -2.4979      2.00000
    257      -2.4793      2.00000
    258      -2.4595      2.00000
    259      -2.4394      2.00000
    260      -2.4238      2.00000
    261      -2.4053      2.00000
    262      -2.3918      2.00000
    263      -2.3510      2.00000
    264      -2.3009      2.00000
    265      -2.2686      2.00000
    266      -2.2587      2.00000
    267      -2.2093      2.00000
    268      -2.2048      2.00000
    269      -2.1417      2.00000
    270      -2.1309      2.00000
    271      -2.1149      2.00000
    272      -1.9812      2.00000
    273      -1.5134      2.00000
    274      -1.3682      2.00000
    275      -1.2791      2.00000
    276      -1.2113      2.00000
    277      -1.1838      2.00000
    278      -1.1659      2.00000
    279      -1.1514      2.00000
    280      -1.0466      2.00000
    281      -1.0035      2.00000
    282      -0.9867      2.00000
    283      -0.9572      2.00000
    284      -0.9359      2.00000
    285      -0.9033      2.00000
    286      -0.8737      2.00000
    287      -0.8506      2.00000
    288      -0.8335      2.00000
    289      -0.8164      2.00000
    290      -0.8046      2.00000
    291      -0.7862      2.00000
    292      -0.7715      2.00000
    293      -0.7596      2.00000
    294      -0.7499      2.00000
    295      -0.7147      2.00000
    296      -0.6995      2.00000
    297      -0.6875      2.00000
    298      -0.6496      2.00000
    299      -0.6385      2.00000
    300      -0.6113      2.00000
    301      -0.5965      2.00000
    302      -0.5738      2.00000
    303      -0.5610      2.00000
    304      -0.5366      2.00000
    305      -0.5243      2.00000
    306      -0.5158      2.00000
    307      -0.4910      2.00000
    308      -0.4762      2.00000
    309      -0.4509      2.00000
    310      -0.4449      2.00000
    311      -0.4299      2.00000
    312      -0.4138      2.00000
    313      -0.4124      2.00000
    314      -0.3800      2.00000
    315      -0.3632      2.00000
    316      -0.3568      2.00000
    317      -0.3396      2.00000
    318      -0.3319      2.00000
    319      -0.3109      2.00000
    320      -0.3078      2.00000
    321      -0.2865      2.00000
    322      -0.2477      2.00000
    323      -0.2398      2.00000
    324      -0.2195      2.00000
    325      -0.2130      2.00000
    326      -0.1957      2.00000
    327      -0.1859      2.00000
    328      -0.1802      2.00000
    329      -0.1510      2.00000
    330      -0.1339      2.00000
    331      -0.1157      2.00000
    332      -0.0926      2.00000
    333      -0.0823      2.00000
    334      -0.0665      2.00000
    335      -0.0515      2.00000
    336      -0.0444      2.00000
    337      -0.0109      2.00000
    338       0.0002      2.00000
    339       0.0345      2.00000
    340       0.0505      2.00000
    341       0.0616      2.00000
    342       0.0926      2.00000
    343       0.1115      2.00000
    344       0.1389      2.00000
    345       0.1771      2.00000
    346       0.1830      2.00000
    347       0.2031      2.00000
    348       0.2222      2.00000
    349       0.2508      2.00000
    350       0.2862      2.00000
    351       0.3174      2.00000
    352       0.3304      2.00000
    353       0.3591      2.00000
    354       0.3867      2.00000
    355       0.4323      2.00000
    356       0.4485      2.00000
    357       0.4636      2.00000
    358       0.4983      2.00000
    359       0.5372      2.00000
    360       0.5969      2.00000
    361       0.6085      2.00000
    362       0.6267      2.00000
    363       0.6355      2.00000
    364       0.6812      2.00000
    365       0.6871      2.00000
    366       0.7271      2.00000
    367       0.7856      2.00000
    368       0.7972      2.00000
    369       0.8301      2.00000
    370       0.8780      2.00000
    371       0.9027      2.00000
    372       0.9473      2.00000
    373       0.9552      2.00000
    374       0.9600      2.00000
    375       0.9810      2.00000
    376       0.9920      2.00000
    377       1.0231      2.00000
    378       1.0345      2.00000
    379       1.0478      2.00000
    380       1.0747      2.00000
    381       1.1266      2.00000
    382       1.1354      2.00000
    383       1.1452      2.00000
    384       1.1559      2.00000
    385       1.1607      2.00000
    386       1.1862      2.00000
    387       1.1945      2.00000
    388       1.2026      2.00000
    389       1.2377      2.00000
    390       1.2611      2.00000
    391       1.2853      2.00000
    392       1.3011      2.00000
    393       1.3172      2.00000
    394       1.3378      2.00000
    395       1.3512      2.00000
    396       1.3672      2.00000
    397       1.3727      2.00000
    398       1.3963      2.00000
    399       1.4122      2.00000
    400       1.4177      2.00000
    401       1.4326      2.00000
    402       1.4496      2.00000
    403       1.4652      2.00000
    404       1.4770      2.00000
    405       1.4822      2.00000
    406       1.5140      2.00000
    407       1.5456      2.00000
    408       1.5597      2.00000
    409       1.5801      2.00000
    410       1.5894      2.00000
    411       1.6089      2.00000
    412       1.6287      2.00000
    413       1.6386      2.00000
    414       1.6600      2.00000
    415       1.6997      2.00000
    416       1.7136      2.00000
    417       1.7259      2.00000
    418       1.7525      2.00000
    419       1.7759      2.00000
    420       1.7790      2.00000
    421       1.8377      2.00000
    422       1.8936      2.00000
    423       1.9487      2.00000
    424       1.9679      2.00000
    425       2.0097      2.00000
    426       2.8762      2.00000
    427       2.9317      2.00000
    428       3.0585      2.00000
    429       6.5151      0.00000
    430       7.7071      0.00000
    431       7.7790      0.00000
    432       7.8806      0.00000
    433       7.9819      0.00000
    434       8.1079      0.00000
    435       8.1247      0.00000
    436       8.1868      0.00000
    437       8.2951      0.00000
    438       8.3296      0.00000
    439       8.3680      0.00000
    440       8.3810      0.00000
    441       8.4140      0.00000
    442       8.4544      0.00000
    443       8.4882      0.00000
    444       8.5271      0.00000
    445       8.5427      0.00000
    446       8.5878      0.00000
    447       8.5957      0.00000
    448       8.6469      0.00000
    449       8.6555      0.00000
    450       8.6656      0.00000
    451       8.7189      0.00000
    452       8.7417      0.00000
    453       8.7691      0.00000
    454       8.7873      0.00000
    455       8.8063      0.00000
    456       8.8120      0.00000
    457       8.8601      0.00000
    458       8.8696      0.00000
    459       8.8727      0.00000
    460       8.9026      0.00000
    461       8.9232      0.00000
    462       8.9359      0.00000
    463       8.9467      0.00000
    464       8.9812      0.00000
    465       9.0039      0.00000
    466       9.0095      0.00000
    467       9.0245      0.00000
    468       9.0513      0.00000
    469       9.0717      0.00000
    470       9.0953      0.00000
    471       9.1275      0.00000
    472       9.1416      0.00000
    473       9.1466      0.00000
    474       9.1623      0.00000
    475       9.1795      0.00000
    476       9.1941      0.00000
    477       9.2043      0.00000
    478       9.2146      0.00000
    479       9.2272      0.00000
    480       9.2415      0.00000
    481       9.2658      0.00000
    482       9.2797      0.00000
    483       9.2856      0.00000
    484       9.3020      0.00000
    485       9.3125      0.00000
    486       9.3244      0.00000
    487       9.3298      0.00000
    488       9.3577      0.00000
    489       9.3750      0.00000
    490       9.4063      0.00000
    491       9.4147      0.00000
    492       9.4375      0.00000
    493       9.4432      0.00000
    494       9.4519      0.00000
    495       9.4800      0.00000
    496       9.4862      0.00000
    497       9.4991      0.00000
    498       9.5093      0.00000
    499       9.5310      0.00000
    500       9.5427      0.00000
    501       9.5559      0.00000
    502       9.5709      0.00000
    503       9.5946      0.00000
    504       9.5980      0.00000
    505       9.6020      0.00000
    506       9.6307      0.00000
    507       9.6588      0.00000
    508       9.6651      0.00000
    509       9.6779      0.00000
    510       9.7171      0.00000
    511       9.7226      0.00000
    512       9.7292      0.00000
    513       9.7407      0.00000
    514       9.7570      0.00000
    515       9.7663      0.00000
    516       9.7764      0.00000
    517       9.7987      0.00000
    518       9.8110      0.00000
    519       9.8230      0.00000
    520       9.8693      0.00000
    521       9.8770      0.00000
    522       9.9103      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4724      2.00000
      2     -36.4705      2.00000
      3     -36.4702      2.00000
      4     -36.4668      2.00000
      5     -36.3941      2.00000
      6     -36.2114      2.00000
      7     -36.1615      2.00000
      8     -36.1287      2.00000
      9     -36.0778      2.00000
     10     -36.0414      2.00000
     11     -36.0043      2.00000
     12     -35.9729      2.00000
     13     -35.9695      2.00000
     14     -35.9695      2.00000
     15     -35.8783      2.00000
     16     -35.8531      2.00000
     17     -35.8504      2.00000
     18     -35.8504      2.00000
     19     -35.7823      2.00000
     20     -35.7683      2.00000
     21     -35.7012      2.00000
     22     -35.6568      2.00000
     23     -35.6540      2.00000
     24     -35.6540      2.00000
     25     -35.4675      2.00000
     26     -35.4643      2.00000
     27     -35.4643      2.00000
     28     -35.0653      2.00000
     29     -35.0569      2.00000
     30     -35.0568      2.00000
     31     -18.7363      2.00000
     32     -18.6669      2.00000
     33     -18.6137      2.00000
     34     -18.5860      2.00000
     35     -18.5107      2.00000
     36     -18.4795      2.00000
     37     -18.4034      2.00000
     38     -18.3216      2.00000
     39     -18.2792      2.00000
     40     -18.2177      2.00000
     41     -18.1794      2.00000
     42     -18.1360      2.00000
     43     -18.1200      2.00000
     44     -18.1014      2.00000
     45     -18.0873      2.00000
     46     -18.0499      2.00000
     47     -17.9616      2.00000
     48     -17.9007      2.00000
     49     -17.8295      2.00000
     50     -17.8130      2.00000
     51     -17.7531      2.00000
     52     -17.6844      2.00000
     53     -17.6627      2.00000
     54     -17.6015      2.00000
     55     -17.5899      2.00000
     56     -17.5780      2.00000
     57     -17.5667      2.00000
     58     -17.5524      2.00000
     59     -17.5181      2.00000
     60     -17.5022      2.00000
     61     -17.4584      2.00000
     62     -17.4521      2.00000
     63     -17.4269      2.00000
     64     -17.4066      2.00000
     65     -17.3756      2.00000
     66     -17.3485      2.00000
     67     -17.3324      2.00000
     68     -17.3180      2.00000
     69     -17.3078      2.00000
     70     -17.2871      2.00000
     71     -17.2742      2.00000
     72     -17.2684      2.00000
     73     -17.2587      2.00000
     74     -17.2424      2.00000
     75     -17.2318      2.00000
     76     -17.2245      2.00000
     77     -17.1877      2.00000
     78     -17.1738      2.00000
     79     -17.1539      2.00000
     80     -17.1460      2.00000
     81     -17.1386      2.00000
     82     -17.1227      2.00000
     83     -17.1145      2.00000
     84     -17.0981      2.00000
     85     -17.0881      2.00000
     86     -17.0794      2.00000
     87     -17.0721      2.00000
     88     -17.0648      2.00000
     89     -17.0586      2.00000
     90     -17.0511      2.00000
     91     -17.0390      2.00000
     92     -17.0225      2.00000
     93     -17.0125      2.00000
     94     -17.0024      2.00000
     95     -16.9873      2.00000
     96     -16.9788      2.00000
     97     -16.9589      2.00000
     98     -16.9500      2.00000
     99     -16.9301      2.00000
    100     -16.9255      2.00000
    101     -16.9081      2.00000
    102     -16.8961      2.00000
    103     -16.8831      2.00000
    104     -16.8786      2.00000
    105     -16.8718      2.00000
    106     -16.8553      2.00000
    107     -16.8460      2.00000
    108     -16.8287      2.00000
    109     -16.8212      2.00000
    110     -16.8027      2.00000
    111     -16.7809      2.00000
    112     -16.7730      2.00000
    113     -16.7624      2.00000
    114     -16.7558      2.00000
    115     -16.7377      2.00000
    116     -16.7191      2.00000
    117     -16.7129      2.00000
    118     -16.7039      2.00000
    119     -16.6806      2.00000
    120     -16.6409      2.00000
    121     -16.6245      2.00000
    122     -16.5993      2.00000
    123     -16.5756      2.00000
    124     -16.5722      2.00000
    125     -16.5513      2.00000
    126     -16.5215      2.00000
    127     -16.4788      2.00000
    128     -16.4280      2.00000
    129     -16.4183      2.00000
    130     -16.3879      2.00000
    131     -16.2936      2.00000
    132     -16.2864      2.00000
    133     -16.2739      2.00000
    134     -16.2669      2.00000
    135     -16.2413      2.00000
    136     -16.1838      2.00000
    137     -16.0739      2.00000
    138     -16.0349      2.00000
    139     -15.8495      2.00000
    140     -15.8296      2.00000
    141     -15.7820      2.00000
    142     -15.7279      2.00000
    143     -15.6906      2.00000
    144     -15.6728      2.00000
    145     -15.6499      2.00000
    146     -15.6277      2.00000
    147     -15.5971      2.00000
    148     -15.5464      2.00000
    149     -15.5243      2.00000
    150     -15.5047      2.00000
    151     -15.4915      2.00000
    152     -15.4602      2.00000
    153     -15.4486      2.00000
    154     -15.4434      2.00000
    155     -15.4225      2.00000
    156     -15.4205      2.00000
    157     -15.4150      2.00000
    158     -15.3993      2.00000
    159     -15.3820      2.00000
    160     -15.3142      2.00000
    161     -15.3005      2.00000
    162     -15.2962      2.00000
    163     -15.2744      2.00000
    164     -15.2547      2.00000
    165     -15.2374      2.00000
    166     -15.2324      2.00000
    167     -15.2073      2.00000
    168     -15.1933      2.00000
    169     -15.1761      2.00000
    170     -15.1642      2.00000
    171     -15.1364      2.00000
    172     -15.1298      2.00000
    173     -15.1140      2.00000
    174     -15.1050      2.00000
    175     -15.0816      2.00000
    176     -15.0610      2.00000
    177     -15.0482      2.00000
    178     -15.0273      2.00000
    179     -15.0176      2.00000
    180     -15.0161      2.00000
    181     -14.9967      2.00000
    182     -14.9735      2.00000
    183     -14.9592      2.00000
    184     -14.9537      2.00000
    185     -14.9451      2.00000
    186     -14.9232      2.00000
    187     -14.9124      2.00000
    188     -14.8795      2.00000
    189     -14.8614      2.00000
    190     -14.8587      2.00000
    191     -14.8331      2.00000
    192     -14.8024      2.00000
    193     -14.7929      2.00000
    194     -14.7767      2.00000
    195     -14.6614      2.00000
    196     -13.8975      2.00000
    197     -10.8729      2.00000
    198      -5.5052      2.00000
    199      -5.4245      2.00000
    200      -5.3541      2.00000
    201      -5.3039      2.00000
    202      -5.2064      2.00000
    203      -5.1820      2.00000
    204      -5.1268      2.00000
    205      -5.0305      2.00000
    206      -5.0111      2.00000
    207      -4.9549      2.00000
    208      -4.8825      2.00000
    209      -4.8556      2.00000
    210      -4.8336      2.00000
    211      -4.7583      2.00000
    212      -4.7351      2.00000
    213      -4.7132      2.00000
    214      -4.6408      2.00000
    215      -4.5795      2.00000
    216      -3.6530      2.00000
    217      -3.5542      2.00000
    218      -3.3881      2.00000
    219      -3.3568      2.00000
    220      -3.3087      2.00000
    221      -3.2566      2.00000
    222      -3.2049      2.00000
    223      -3.1739      2.00000
    224      -3.1679      2.00000
    225      -3.1168      2.00000
    226      -3.1078      2.00000
    227      -3.0811      2.00000
    228      -3.0665      2.00000
    229      -3.0466      2.00000
    230      -3.0091      2.00000
    231      -3.0064      2.00000
    232      -2.9792      2.00000
    233      -2.9698      2.00000
    234      -2.9321      2.00000
    235      -2.9253      2.00000
    236      -2.8968      2.00000
    237      -2.8833      2.00000
    238      -2.8495      2.00000
    239      -2.8143      2.00000
    240      -2.8089      2.00000
    241      -2.7865      2.00000
    242      -2.7841      2.00000
    243      -2.7637      2.00000
    244      -2.7392      2.00000
    245      -2.7359      2.00000
    246      -2.7077      2.00000
    247      -2.6881      2.00000
    248      -2.6478      2.00000
    249      -2.6361      2.00000
    250      -2.6215      2.00000
    251      -2.6127      2.00000
    252      -2.5766      2.00000
    253      -2.5658      2.00000
    254      -2.5609      2.00000
    255      -2.5167      2.00000
    256      -2.4979      2.00000
    257      -2.4793      2.00000
    258      -2.4595      2.00000
    259      -2.4394      2.00000
    260      -2.4238      2.00000
    261      -2.4053      2.00000
    262      -2.3918      2.00000
    263      -2.3510      2.00000
    264      -2.3009      2.00000
    265      -2.2686      2.00000
    266      -2.2587      2.00000
    267      -2.2093      2.00000
    268      -2.2048      2.00000
    269      -2.1417      2.00000
    270      -2.1309      2.00000
    271      -2.1149      2.00000
    272      -1.9812      2.00000
    273      -1.5134      2.00000
    274      -1.3682      2.00000
    275      -1.2791      2.00000
    276      -1.2113      2.00000
    277      -1.1838      2.00000
    278      -1.1659      2.00000
    279      -1.1514      2.00000
    280      -1.0466      2.00000
    281      -1.0035      2.00000
    282      -0.9867      2.00000
    283      -0.9572      2.00000
    284      -0.9359      2.00000
    285      -0.9033      2.00000
    286      -0.8737      2.00000
    287      -0.8506      2.00000
    288      -0.8335      2.00000
    289      -0.8164      2.00000
    290      -0.8046      2.00000
    291      -0.7862      2.00000
    292      -0.7715      2.00000
    293      -0.7596      2.00000
    294      -0.7499      2.00000
    295      -0.7147      2.00000
    296      -0.6995      2.00000
    297      -0.6875      2.00000
    298      -0.6496      2.00000
    299      -0.6385      2.00000
    300      -0.6113      2.00000
    301      -0.5965      2.00000
    302      -0.5738      2.00000
    303      -0.5610      2.00000
    304      -0.5366      2.00000
    305      -0.5243      2.00000
    306      -0.5158      2.00000
    307      -0.4910      2.00000
    308      -0.4762      2.00000
    309      -0.4509      2.00000
    310      -0.4449      2.00000
    311      -0.4299      2.00000
    312      -0.4138      2.00000
    313      -0.4124      2.00000
    314      -0.3800      2.00000
    315      -0.3632      2.00000
    316      -0.3568      2.00000
    317      -0.3396      2.00000
    318      -0.3319      2.00000
    319      -0.3109      2.00000
    320      -0.3078      2.00000
    321      -0.2865      2.00000
    322      -0.2477      2.00000
    323      -0.2398      2.00000
    324      -0.2195      2.00000
    325      -0.2130      2.00000
    326      -0.1957      2.00000
    327      -0.1859      2.00000
    328      -0.1802      2.00000
    329      -0.1510      2.00000
    330      -0.1339      2.00000
    331      -0.1157      2.00000
    332      -0.0926      2.00000
    333      -0.0823      2.00000
    334      -0.0665      2.00000
    335      -0.0515      2.00000
    336      -0.0444      2.00000
    337      -0.0109      2.00000
    338       0.0002      2.00000
    339       0.0345      2.00000
    340       0.0505      2.00000
    341       0.0616      2.00000
    342       0.0926      2.00000
    343       0.1115      2.00000
    344       0.1389      2.00000
    345       0.1771      2.00000
    346       0.1830      2.00000
    347       0.2031      2.00000
    348       0.2222      2.00000
    349       0.2508      2.00000
    350       0.2862      2.00000
    351       0.3174      2.00000
    352       0.3304      2.00000
    353       0.3591      2.00000
    354       0.3867      2.00000
    355       0.4323      2.00000
    356       0.4485      2.00000
    357       0.4636      2.00000
    358       0.4983      2.00000
    359       0.5372      2.00000
    360       0.5969      2.00000
    361       0.6085      2.00000
    362       0.6267      2.00000
    363       0.6355      2.00000
    364       0.6812      2.00000
    365       0.6871      2.00000
    366       0.7271      2.00000
    367       0.7856      2.00000
    368       0.7972      2.00000
    369       0.8301      2.00000
    370       0.8780      2.00000
    371       0.9027      2.00000
    372       0.9473      2.00000
    373       0.9552      2.00000
    374       0.9600      2.00000
    375       0.9810      2.00000
    376       0.9920      2.00000
    377       1.0231      2.00000
    378       1.0345      2.00000
    379       1.0478      2.00000
    380       1.0747      2.00000
    381       1.1266      2.00000
    382       1.1354      2.00000
    383       1.1452      2.00000
    384       1.1559      2.00000
    385       1.1607      2.00000
    386       1.1862      2.00000
    387       1.1945      2.00000
    388       1.2026      2.00000
    389       1.2377      2.00000
    390       1.2611      2.00000
    391       1.2853      2.00000
    392       1.3010      2.00000
    393       1.3172      2.00000
    394       1.3378      2.00000
    395       1.3512      2.00000
    396       1.3672      2.00000
    397       1.3727      2.00000
    398       1.3963      2.00000
    399       1.4122      2.00000
    400       1.4177      2.00000
    401       1.4326      2.00000
    402       1.4496      2.00000
    403       1.4652      2.00000
    404       1.4770      2.00000
    405       1.4822      2.00000
    406       1.5140      2.00000
    407       1.5456      2.00000
    408       1.5597      2.00000
    409       1.5801      2.00000
    410       1.5894      2.00000
    411       1.6089      2.00000
    412       1.6287      2.00000
    413       1.6386      2.00000
    414       1.6600      2.00000
    415       1.6997      2.00000
    416       1.7136      2.00000
    417       1.7259      2.00000
    418       1.7525      2.00000
    419       1.7759      2.00000
    420       1.7790      2.00000
    421       1.8377      2.00000
    422       1.8936      2.00000
    423       1.9487      2.00000
    424       1.9679      2.00000
    425       2.0097      2.00000
    426       2.8762      2.00000
    427       2.9317      2.00000
    428       3.0585      2.00000
    429       6.5151      0.00000
    430       7.7071      0.00000
    431       7.7790      0.00000
    432       7.8806      0.00000
    433       7.9819      0.00000
    434       8.1079      0.00000
    435       8.1247      0.00000
    436       8.1868      0.00000
    437       8.2951      0.00000
    438       8.3296      0.00000
    439       8.3680      0.00000
    440       8.3810      0.00000
    441       8.4140      0.00000
    442       8.4544      0.00000
    443       8.4882      0.00000
    444       8.5271      0.00000
    445       8.5427      0.00000
    446       8.5878      0.00000
    447       8.5957      0.00000
    448       8.6469      0.00000
    449       8.6555      0.00000
    450       8.6656      0.00000
    451       8.7189      0.00000
    452       8.7417      0.00000
    453       8.7691      0.00000
    454       8.7873      0.00000
    455       8.8063      0.00000
    456       8.8120      0.00000
    457       8.8601      0.00000
    458       8.8696      0.00000
    459       8.8727      0.00000
    460       8.9026      0.00000
    461       8.9232      0.00000
    462       8.9359      0.00000
    463       8.9467      0.00000
    464       8.9812      0.00000
    465       9.0039      0.00000
    466       9.0095      0.00000
    467       9.0245      0.00000
    468       9.0513      0.00000
    469       9.0717      0.00000
    470       9.0953      0.00000
    471       9.1275      0.00000
    472       9.1416      0.00000
    473       9.1466      0.00000
    474       9.1623      0.00000
    475       9.1795      0.00000
    476       9.1941      0.00000
    477       9.2043      0.00000
    478       9.2146      0.00000
    479       9.2272      0.00000
    480       9.2415      0.00000
    481       9.2658      0.00000
    482       9.2797      0.00000
    483       9.2856      0.00000
    484       9.3020      0.00000
    485       9.3125      0.00000
    486       9.3244      0.00000
    487       9.3298      0.00000
    488       9.3577      0.00000
    489       9.3750      0.00000
    490       9.4063      0.00000
    491       9.4147      0.00000
    492       9.4375      0.00000
    493       9.4432      0.00000
    494       9.4519      0.00000
    495       9.4800      0.00000
    496       9.4862      0.00000
    497       9.4991      0.00000
    498       9.5093      0.00000
    499       9.5310      0.00000
    500       9.5426      0.00000
    501       9.5559      0.00000
    502       9.5709      0.00000
    503       9.5946      0.00000
    504       9.5979      0.00000
    505       9.6020      0.00000
    506       9.6307      0.00000
    507       9.6587      0.00000
    508       9.6650      0.00000
    509       9.6778      0.00000
    510       9.7164      0.00000
    511       9.7217      0.00000
    512       9.7292      0.00000
    513       9.7414      0.00000
    514       9.7576      0.00000
    515       9.7665      0.00000
    516       9.7776      0.00000
    517       9.8058      0.00000
    518       9.8111      0.00000
    519       9.8236      0.00000
    520       9.8498      0.00000
    521       9.8762      0.00000
    522       9.8920      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4724      2.00000
      2     -36.4705      2.00000
      3     -36.4702      2.00000
      4     -36.4668      2.00000
      5     -36.3941      2.00000
      6     -36.2114      2.00000
      7     -36.1615      2.00000
      8     -36.1287      2.00000
      9     -36.0778      2.00000
     10     -36.0414      2.00000
     11     -36.0043      2.00000
     12     -35.9729      2.00000
     13     -35.9695      2.00000
     14     -35.9695      2.00000
     15     -35.8783      2.00000
     16     -35.8531      2.00000
     17     -35.8504      2.00000
     18     -35.8504      2.00000
     19     -35.7823      2.00000
     20     -35.7683      2.00000
     21     -35.7012      2.00000
     22     -35.6568      2.00000
     23     -35.6541      2.00000
     24     -35.6540      2.00000
     25     -35.4675      2.00000
     26     -35.4643      2.00000
     27     -35.4643      2.00000
     28     -35.0653      2.00000
     29     -35.0569      2.00000
     30     -35.0569      2.00000
     31     -18.7363      2.00000
     32     -18.6669      2.00000
     33     -18.6137      2.00000
     34     -18.5860      2.00000
     35     -18.5107      2.00000
     36     -18.4795      2.00000
     37     -18.4034      2.00000
     38     -18.3216      2.00000
     39     -18.2792      2.00000
     40     -18.2177      2.00000
     41     -18.1794      2.00000
     42     -18.1360      2.00000
     43     -18.1200      2.00000
     44     -18.1014      2.00000
     45     -18.0873      2.00000
     46     -18.0499      2.00000
     47     -17.9616      2.00000
     48     -17.9007      2.00000
     49     -17.8295      2.00000
     50     -17.8130      2.00000
     51     -17.7531      2.00000
     52     -17.6844      2.00000
     53     -17.6627      2.00000
     54     -17.6015      2.00000
     55     -17.5899      2.00000
     56     -17.5780      2.00000
     57     -17.5667      2.00000
     58     -17.5524      2.00000
     59     -17.5181      2.00000
     60     -17.5022      2.00000
     61     -17.4584      2.00000
     62     -17.4521      2.00000
     63     -17.4269      2.00000
     64     -17.4066      2.00000
     65     -17.3756      2.00000
     66     -17.3485      2.00000
     67     -17.3324      2.00000
     68     -17.3180      2.00000
     69     -17.3078      2.00000
     70     -17.2871      2.00000
     71     -17.2742      2.00000
     72     -17.2684      2.00000
     73     -17.2587      2.00000
     74     -17.2424      2.00000
     75     -17.2318      2.00000
     76     -17.2245      2.00000
     77     -17.1877      2.00000
     78     -17.1738      2.00000
     79     -17.1539      2.00000
     80     -17.1460      2.00000
     81     -17.1386      2.00000
     82     -17.1227      2.00000
     83     -17.1145      2.00000
     84     -17.0981      2.00000
     85     -17.0881      2.00000
     86     -17.0794      2.00000
     87     -17.0721      2.00000
     88     -17.0648      2.00000
     89     -17.0586      2.00000
     90     -17.0511      2.00000
     91     -17.0390      2.00000
     92     -17.0225      2.00000
     93     -17.0125      2.00000
     94     -17.0024      2.00000
     95     -16.9873      2.00000
     96     -16.9788      2.00000
     97     -16.9589      2.00000
     98     -16.9500      2.00000
     99     -16.9301      2.00000
    100     -16.9255      2.00000
    101     -16.9081      2.00000
    102     -16.8961      2.00000
    103     -16.8831      2.00000
    104     -16.8786      2.00000
    105     -16.8718      2.00000
    106     -16.8553      2.00000
    107     -16.8460      2.00000
    108     -16.8288      2.00000
    109     -16.8212      2.00000
    110     -16.8027      2.00000
    111     -16.7809      2.00000
    112     -16.7731      2.00000
    113     -16.7624      2.00000
    114     -16.7557      2.00000
    115     -16.7377      2.00000
    116     -16.7191      2.00000
    117     -16.7129      2.00000
    118     -16.7039      2.00000
    119     -16.6806      2.00000
    120     -16.6409      2.00000
    121     -16.6245      2.00000
    122     -16.5993      2.00000
    123     -16.5756      2.00000
    124     -16.5722      2.00000
    125     -16.5513      2.00000
    126     -16.5215      2.00000
    127     -16.4788      2.00000
    128     -16.4280      2.00000
    129     -16.4183      2.00000
    130     -16.3879      2.00000
    131     -16.2936      2.00000
    132     -16.2864      2.00000
    133     -16.2739      2.00000
    134     -16.2669      2.00000
    135     -16.2413      2.00000
    136     -16.1838      2.00000
    137     -16.0739      2.00000
    138     -16.0349      2.00000
    139     -15.8495      2.00000
    140     -15.8296      2.00000
    141     -15.7820      2.00000
    142     -15.7279      2.00000
    143     -15.6906      2.00000
    144     -15.6728      2.00000
    145     -15.6499      2.00000
    146     -15.6277      2.00000
    147     -15.5971      2.00000
    148     -15.5464      2.00000
    149     -15.5243      2.00000
    150     -15.5047      2.00000
    151     -15.4915      2.00000
    152     -15.4602      2.00000
    153     -15.4486      2.00000
    154     -15.4434      2.00000
    155     -15.4225      2.00000
    156     -15.4205      2.00000
    157     -15.4150      2.00000
    158     -15.3993      2.00000
    159     -15.3820      2.00000
    160     -15.3142      2.00000
    161     -15.3005      2.00000
    162     -15.2962      2.00000
    163     -15.2744      2.00000
    164     -15.2547      2.00000
    165     -15.2374      2.00000
    166     -15.2324      2.00000
    167     -15.2073      2.00000
    168     -15.1933      2.00000
    169     -15.1761      2.00000
    170     -15.1642      2.00000
    171     -15.1364      2.00000
    172     -15.1298      2.00000
    173     -15.1140      2.00000
    174     -15.1050      2.00000
    175     -15.0816      2.00000
    176     -15.0610      2.00000
    177     -15.0482      2.00000
    178     -15.0273      2.00000
    179     -15.0176      2.00000
    180     -15.0161      2.00000
    181     -14.9967      2.00000
    182     -14.9735      2.00000
    183     -14.9592      2.00000
    184     -14.9537      2.00000
    185     -14.9451      2.00000
    186     -14.9232      2.00000
    187     -14.9124      2.00000
    188     -14.8795      2.00000
    189     -14.8614      2.00000
    190     -14.8587      2.00000
    191     -14.8331      2.00000
    192     -14.8024      2.00000
    193     -14.7929      2.00000
    194     -14.7767      2.00000
    195     -14.6614      2.00000
    196     -13.8975      2.00000
    197     -10.8729      2.00000
    198      -5.5052      2.00000
    199      -5.4245      2.00000
    200      -5.3541      2.00000
    201      -5.3039      2.00000
    202      -5.2064      2.00000
    203      -5.1820      2.00000
    204      -5.1268      2.00000
    205      -5.0305      2.00000
    206      -5.0111      2.00000
    207      -4.9550      2.00000
    208      -4.8825      2.00000
    209      -4.8556      2.00000
    210      -4.8336      2.00000
    211      -4.7583      2.00000
    212      -4.7351      2.00000
    213      -4.7132      2.00000
    214      -4.6408      2.00000
    215      -4.5795      2.00000
    216      -3.6530      2.00000
    217      -3.5542      2.00000
    218      -3.3881      2.00000
    219      -3.3568      2.00000
    220      -3.3087      2.00000
    221      -3.2566      2.00000
    222      -3.2049      2.00000
    223      -3.1739      2.00000
    224      -3.1679      2.00000
    225      -3.1168      2.00000
    226      -3.1078      2.00000
    227      -3.0811      2.00000
    228      -3.0665      2.00000
    229      -3.0466      2.00000
    230      -3.0091      2.00000
    231      -3.0064      2.00000
    232      -2.9792      2.00000
    233      -2.9698      2.00000
    234      -2.9321      2.00000
    235      -2.9253      2.00000
    236      -2.8968      2.00000
    237      -2.8833      2.00000
    238      -2.8495      2.00000
    239      -2.8143      2.00000
    240      -2.8089      2.00000
    241      -2.7865      2.00000
    242      -2.7841      2.00000
    243      -2.7637      2.00000
    244      -2.7392      2.00000
    245      -2.7359      2.00000
    246      -2.7077      2.00000
    247      -2.6881      2.00000
    248      -2.6478      2.00000
    249      -2.6361      2.00000
    250      -2.6215      2.00000
    251      -2.6127      2.00000
    252      -2.5766      2.00000
    253      -2.5658      2.00000
    254      -2.5609      2.00000
    255      -2.5167      2.00000
    256      -2.4979      2.00000
    257      -2.4793      2.00000
    258      -2.4595      2.00000
    259      -2.4394      2.00000
    260      -2.4238      2.00000
    261      -2.4053      2.00000
    262      -2.3918      2.00000
    263      -2.3510      2.00000
    264      -2.3009      2.00000
    265      -2.2686      2.00000
    266      -2.2587      2.00000
    267      -2.2093      2.00000
    268      -2.2048      2.00000
    269      -2.1417      2.00000
    270      -2.1309      2.00000
    271      -2.1149      2.00000
    272      -1.9812      2.00000
    273      -1.5134      2.00000
    274      -1.3682      2.00000
    275      -1.2791      2.00000
    276      -1.2113      2.00000
    277      -1.1838      2.00000
    278      -1.1659      2.00000
    279      -1.1514      2.00000
    280      -1.0466      2.00000
    281      -1.0035      2.00000
    282      -0.9867      2.00000
    283      -0.9572      2.00000
    284      -0.9359      2.00000
    285      -0.9033      2.00000
    286      -0.8737      2.00000
    287      -0.8506      2.00000
    288      -0.8335      2.00000
    289      -0.8164      2.00000
    290      -0.8046      2.00000
    291      -0.7862      2.00000
    292      -0.7715      2.00000
    293      -0.7596      2.00000
    294      -0.7499      2.00000
    295      -0.7147      2.00000
    296      -0.6995      2.00000
    297      -0.6875      2.00000
    298      -0.6496      2.00000
    299      -0.6385      2.00000
    300      -0.6113      2.00000
    301      -0.5965      2.00000
    302      -0.5738      2.00000
    303      -0.5610      2.00000
    304      -0.5366      2.00000
    305      -0.5243      2.00000
    306      -0.5158      2.00000
    307      -0.4910      2.00000
    308      -0.4762      2.00000
    309      -0.4509      2.00000
    310      -0.4449      2.00000
    311      -0.4299      2.00000
    312      -0.4138      2.00000
    313      -0.4124      2.00000
    314      -0.3800      2.00000
    315      -0.3632      2.00000
    316      -0.3568      2.00000
    317      -0.3396      2.00000
    318      -0.3319      2.00000
    319      -0.3109      2.00000
    320      -0.3078      2.00000
    321      -0.2865      2.00000
    322      -0.2477      2.00000
    323      -0.2398      2.00000
    324      -0.2195      2.00000
    325      -0.2130      2.00000
    326      -0.1957      2.00000
    327      -0.1859      2.00000
    328      -0.1802      2.00000
    329      -0.1510      2.00000
    330      -0.1339      2.00000
    331      -0.1157      2.00000
    332      -0.0926      2.00000
    333      -0.0823      2.00000
    334      -0.0665      2.00000
    335      -0.0515      2.00000
    336      -0.0444      2.00000
    337      -0.0109      2.00000
    338       0.0002      2.00000
    339       0.0345      2.00000
    340       0.0505      2.00000
    341       0.0616      2.00000
    342       0.0926      2.00000
    343       0.1115      2.00000
    344       0.1389      2.00000
    345       0.1772      2.00000
    346       0.1830      2.00000
    347       0.2031      2.00000
    348       0.2222      2.00000
    349       0.2508      2.00000
    350       0.2862      2.00000
    351       0.3174      2.00000
    352       0.3304      2.00000
    353       0.3591      2.00000
    354       0.3867      2.00000
    355       0.4323      2.00000
    356       0.4485      2.00000
    357       0.4636      2.00000
    358       0.4983      2.00000
    359       0.5372      2.00000
    360       0.5969      2.00000
    361       0.6085      2.00000
    362       0.6267      2.00000
    363       0.6355      2.00000
    364       0.6812      2.00000
    365       0.6871      2.00000
    366       0.7271      2.00000
    367       0.7856      2.00000
    368       0.7972      2.00000
    369       0.8301      2.00000
    370       0.8780      2.00000
    371       0.9027      2.00000
    372       0.9473      2.00000
    373       0.9552      2.00000
    374       0.9600      2.00000
    375       0.9810      2.00000
    376       0.9920      2.00000
    377       1.0231      2.00000
    378       1.0345      2.00000
    379       1.0478      2.00000
    380       1.0747      2.00000
    381       1.1266      2.00000
    382       1.1354      2.00000
    383       1.1452      2.00000
    384       1.1559      2.00000
    385       1.1607      2.00000
    386       1.1862      2.00000
    387       1.1945      2.00000
    388       1.2026      2.00000
    389       1.2377      2.00000
    390       1.2611      2.00000
    391       1.2853      2.00000
    392       1.3011      2.00000
    393       1.3172      2.00000
    394       1.3378      2.00000
    395       1.3512      2.00000
    396       1.3672      2.00000
    397       1.3727      2.00000
    398       1.3963      2.00000
    399       1.4122      2.00000
    400       1.4177      2.00000
    401       1.4326      2.00000
    402       1.4496      2.00000
    403       1.4652      2.00000
    404       1.4770      2.00000
    405       1.4822      2.00000
    406       1.5140      2.00000
    407       1.5456      2.00000
    408       1.5597      2.00000
    409       1.5801      2.00000
    410       1.5894      2.00000
    411       1.6089      2.00000
    412       1.6287      2.00000
    413       1.6386      2.00000
    414       1.6600      2.00000
    415       1.6997      2.00000
    416       1.7136      2.00000
    417       1.7259      2.00000
    418       1.7525      2.00000
    419       1.7759      2.00000
    420       1.7790      2.00000
    421       1.8377      2.00000
    422       1.8936      2.00000
    423       1.9487      2.00000
    424       1.9679      2.00000
    425       2.0097      2.00000
    426       2.8762      2.00000
    427       2.9317      2.00000
    428       3.0585      2.00000
    429       6.5151      0.00000
    430       7.7071      0.00000
    431       7.7790      0.00000
    432       7.8806      0.00000
    433       7.9819      0.00000
    434       8.1079      0.00000
    435       8.1247      0.00000
    436       8.1868      0.00000
    437       8.2951      0.00000
    438       8.3296      0.00000
    439       8.3680      0.00000
    440       8.3810      0.00000
    441       8.4140      0.00000
    442       8.4544      0.00000
    443       8.4882      0.00000
    444       8.5271      0.00000
    445       8.5427      0.00000
    446       8.5878      0.00000
    447       8.5957      0.00000
    448       8.6469      0.00000
    449       8.6555      0.00000
    450       8.6656      0.00000
    451       8.7189      0.00000
    452       8.7417      0.00000
    453       8.7691      0.00000
    454       8.7873      0.00000
    455       8.8063      0.00000
    456       8.8120      0.00000
    457       8.8601      0.00000
    458       8.8696      0.00000
    459       8.8727      0.00000
    460       8.9026      0.00000
    461       8.9232      0.00000
    462       8.9359      0.00000
    463       8.9467      0.00000
    464       8.9812      0.00000
    465       9.0039      0.00000
    466       9.0095      0.00000
    467       9.0245      0.00000
    468       9.0513      0.00000
    469       9.0717      0.00000
    470       9.0953      0.00000
    471       9.1275      0.00000
    472       9.1416      0.00000
    473       9.1466      0.00000
    474       9.1623      0.00000
    475       9.1795      0.00000
    476       9.1941      0.00000
    477       9.2043      0.00000
    478       9.2146      0.00000
    479       9.2272      0.00000
    480       9.2415      0.00000
    481       9.2658      0.00000
    482       9.2797      0.00000
    483       9.2856      0.00000
    484       9.3020      0.00000
    485       9.3125      0.00000
    486       9.3244      0.00000
    487       9.3298      0.00000
    488       9.3577      0.00000
    489       9.3750      0.00000
    490       9.4063      0.00000
    491       9.4147      0.00000
    492       9.4375      0.00000
    493       9.4432      0.00000
    494       9.4519      0.00000
    495       9.4800      0.00000
    496       9.4862      0.00000
    497       9.4991      0.00000
    498       9.5093      0.00000
    499       9.5310      0.00000
    500       9.5426      0.00000
    501       9.5559      0.00000
    502       9.5709      0.00000
    503       9.5946      0.00000
    504       9.5979      0.00000
    505       9.6020      0.00000
    506       9.6306      0.00000
    507       9.6587      0.00000
    508       9.6648      0.00000
    509       9.6776      0.00000
    510       9.7167      0.00000
    511       9.7222      0.00000
    512       9.7288      0.00000
    513       9.7408      0.00000
    514       9.7575      0.00000
    515       9.7651      0.00000
    516       9.7764      0.00000
    517       9.7966      0.00000
    518       9.8092      0.00000
    519       9.8262      0.00000
    520       9.8440      0.00000
    521       9.8874      0.00000
    522       9.9085      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
 12.371 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.372  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.560   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.240   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.381  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.290
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.263  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.263  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16533.05413-16533.04696-15388.53321    -0.00103     0.00088    -0.00063
  Hartree  5748.36426  5748.36912  6347.69681    -0.00069     0.00025     0.00023
  E(xc)   -4016.81662 -4016.81674 -4012.50320    -0.00012    -0.00000    -0.00000
  Local   -2328.87075 -2328.88590 -4033.34942    -0.00098    -0.00113     0.00041
  n-local -2153.00618 -2153.00579 -2165.14504     0.00109     0.00001    -0.00004
  augment  1155.38793  1155.39014  1157.97583     0.00115     0.00001     0.00001
  Kinetic 14970.22283 14970.22211 14933.07091    -0.00054    -0.00001     0.00007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.70621   -42.70758   -45.72089    -0.00113     0.00001     0.00004
  in kB     -41.76125   -41.76259   -44.70922    -0.00111     0.00001     0.00004
  external pressure =      -42.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.933E+02 0.270E+01 0.110E+03   -.110E+03 0.703E+01 -.136E+03   0.170E+02 -.973E+01 0.264E+02   -.185E-03 -.244E-03 -.149E-03
   0.824E+02 0.588E+01 0.626E+02   -.998E+02 0.362E+01 -.903E+02   0.173E+02 -.949E+01 0.277E+02   0.237E-03 0.231E-03 -.386E-04
   0.132E+03 0.181E+02 0.135E+03   -.150E+03 -.821E+01 -.162E+03   0.175E+02 -.992E+01 0.263E+02   -.289E-03 -.400E-03 -.295E-03
   -.741E+02 0.232E+01 -.139E+03   0.900E+02 -.129E+02 0.167E+03   -.159E+02 0.106E+02 -.281E+02   -.201E-03 0.231E-03 0.691E-03
   -.152E+03 -.852E+01 -.697E+02   0.169E+03 -.151E+01 0.969E+02   -.175E+02 0.100E+02 -.272E+02   0.525E-04 0.328E-03 -.122E-03
   -.888E+02 -.308E+01 -.886E+02   0.106E+03 -.716E+01 0.116E+03   -.168E+02 0.102E+02 -.278E+02   -.814E-05 0.184E-03 0.306E-03
   -.490E+02 0.794E+02 0.110E+03   0.490E+02 -.990E+02 -.136E+03   -.757E-01 0.196E+02 0.264E+02   0.304E-03 -.388E-04 -.149E-03
   -.463E+02 0.685E+02 0.626E+02   0.467E+02 -.882E+02 -.903E+02   -.446E+00 0.198E+02 0.277E+02   -.316E-03 0.921E-04 -.353E-04
   -.817E+02 0.105E+03 0.135E+03   0.819E+02 -.125E+03 -.162E+03   -.136E+00 0.201E+02 0.263E+02   0.490E-03 -.494E-04 -.294E-03
   0.351E+02 -.654E+02 -.139E+03   -.338E+02 0.844E+02 0.167E+03   -.120E+01 -.191E+02 -.281E+02   -.986E-04 -.293E-03 0.692E-03
   0.833E+02 -.127E+03 -.697E+02   -.834E+02 0.147E+03 0.969E+02   0.636E-01 -.202E+02 -.272E+02   -.309E-03 -.118E-03 -.122E-03
   0.471E+02 -.753E+02 -.886E+02   -.466E+02 0.950E+02 0.116E+03   -.460E+00 -.197E+02 -.278E+02   -.154E-03 -.987E-04 0.307E-03
   -.443E+02 -.821E+02 0.110E+03   0.612E+02 0.920E+02 -.136E+03   -.169E+02 -.986E+01 0.264E+02   -.118E-03 0.282E-03 -.150E-03
   -.361E+02 -.743E+02 0.626E+02   0.530E+02 0.846E+02 -.903E+02   -.169E+02 -.103E+02 0.277E+02   0.797E-04 -.323E-03 -.376E-04
   -.503E+02 -.123E+03 0.135E+03   0.677E+02 0.134E+03 -.162E+03   -.173E+02 -.102E+02 0.263E+02   -.203E-03 0.449E-03 -.296E-03
   0.391E+02 0.630E+02 -.139E+03   -.562E+02 -.715E+02 0.167E+03   0.171E+02 0.850E+01 -.281E+02   0.304E-03 0.567E-04 0.691E-03
   0.685E+02 0.136E+03 -.697E+02   -.860E+02 -.146E+03 0.969E+02   0.174E+02 0.101E+02 -.272E+02   0.257E-03 -.210E-03 -.123E-03
   0.417E+02 0.784E+02 -.886E+02   -.590E+02 -.879E+02 0.116E+03   0.173E+02 0.944E+01 -.278E+02   0.164E-03 -.846E-04 0.307E-03
   -.936E+02 -.348E+01 0.902E+02   0.111E+03 -.598E+01 -.117E+03   -.175E+02 0.947E+01 0.263E+02   0.635E-03 0.515E-03 0.103E-03
   -.151E+03 -.154E+02 0.742E+02   0.170E+03 0.688E+01 -.103E+03   -.189E+02 0.852E+01 0.288E+02   0.838E-03 0.428E-03 -.104E-03
   -.927E+02 -.124E+01 0.132E+03   0.110E+03 -.849E+01 -.159E+03   -.170E+02 0.973E+01 0.265E+02   0.381E-03 0.296E-03 0.160E-03
   0.879E+02 0.295E+01 -.109E+03   -.105E+03 0.717E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   -.178E-04 -.120E-03 0.457E-04
   0.124E+03 0.124E+02 -.133E+03   -.140E+03 -.182E+01 0.158E+03   0.168E+02 -.106E+02 -.250E+02   -.711E-03 -.350E-03 -.239E-03
   0.923E+02 0.716E+01 -.670E+02   -.109E+03 0.269E+01 0.949E+02   0.170E+02 -.985E+01 -.278E+02   0.132E-03 0.755E-05 0.448E-03
   0.498E+02 -.793E+02 0.902E+02   -.503E+02 0.992E+02 -.117E+03   0.541E+00 -.199E+02 0.263E+02   -.762E-03 0.292E-03 0.104E-03
   0.887E+02 -.123E+03 0.742E+02   -.908E+02 0.144E+03 -.103E+03   0.207E+01 -.206E+02 0.288E+02   -.788E-03 0.512E-03 -.105E-03
   0.474E+02 -.796E+02 0.132E+03   -.475E+02 0.993E+02 -.159E+03   0.944E-01 -.196E+02 0.265E+02   -.446E-03 0.183E-03 0.159E-03
   -.465E+02 0.746E+02 -.109E+03   0.462E+02 -.943E+02 0.137E+03   0.323E+00 0.197E+02 -.280E+02   0.114E-03 0.444E-04 0.468E-04
   -.725E+02 0.101E+03 -.133E+03   0.717E+02 -.121E+03 0.158E+03   0.791E+00 0.198E+02 -.250E+02   0.661E-03 -.439E-03 -.240E-03
   -.524E+02 0.764E+02 -.670E+02   0.523E+02 -.960E+02 0.949E+02   0.209E-01 0.197E+02 -.278E+02   -.718E-04 0.111E-03 0.446E-03
   0.438E+02 0.828E+02 0.902E+02   -.607E+02 -.932E+02 -.117E+03   0.169E+02 0.104E+02 0.263E+02   0.128E-03 -.805E-03 0.105E-03
   0.621E+02 0.138E+03 0.742E+02   -.789E+02 -.150E+03 -.103E+03   0.168E+02 0.121E+02 0.288E+02   -.496E-04 -.938E-03 -.104E-03
   0.453E+02 0.809E+02 0.132E+03   -.622E+02 -.908E+02 -.159E+03   0.169E+02 0.989E+01 0.265E+02   0.655E-04 -.477E-03 0.160E-03
   -.414E+02 -.776E+02 -.109E+03   0.586E+02 0.871E+02 0.137E+03   -.172E+02 -.955E+01 -.280E+02   -.957E-04 0.759E-04 0.470E-04
   -.510E+02 -.113E+03 -.133E+03   0.686E+02 0.122E+03 0.158E+03   -.176E+02 -.923E+01 -.250E+02   0.509E-04 0.793E-03 -.240E-03
   -.400E+02 -.835E+02 -.670E+02   0.570E+02 0.933E+02 0.949E+02   -.170E+02 -.981E+01 -.278E+02   -.608E-04 -.117E-03 0.448E-03
   -.630E+02 -.247E+02 0.363E+01   0.887E+02 0.440E+02 -.361E+01   -.256E+02 -.193E+02 -.158E-01   0.149E-04 -.195E-03 -.101E-03
   -.679E+02 -.164E+02 -.429E+02   0.941E+02 0.350E+02 0.427E+02   -.262E+02 -.186E+02 0.183E+00   0.698E-04 -.574E-04 0.472E-04
   -.671E+02 -.192E+02 0.376E+02   0.930E+02 0.384E+02 -.375E+02   -.258E+02 -.192E+02 -.510E-01   -.154E-04 -.830E-04 0.238E-04
   0.633E+02 0.232E+02 -.170E+02   -.891E+02 -.422E+02 0.172E+02   0.258E+02 0.190E+02 -.229E+00   0.281E-03 -.377E-04 0.202E-03
   0.551E+02 0.139E+02 -.864E+00   -.791E+02 -.354E+02 0.726E+00   0.239E+02 0.214E+02 0.139E+00   0.129E-03 0.271E-03 -.224E-03
   0.635E+02 0.250E+02 0.203E+02   -.891E+02 -.443E+02 -.200E+02   0.257E+02 0.193E+02 -.248E+00   0.104E-03 0.133E-03 0.115E-03
   0.529E+02 -.422E+02 0.363E+01   -.824E+02 0.548E+02 -.361E+01   0.295E+02 -.126E+02 -.157E-01   0.161E-03 0.109E-03 -.102E-03
   0.481E+02 -.506E+02 -.429E+02   -.773E+02 0.640E+02 0.427E+02   0.292E+02 -.134E+02 0.183E+00   0.128E-04 0.915E-04 0.453E-04
   0.502E+02 -.485E+02 0.376E+02   -.798E+02 0.613E+02 -.375E+02   0.295E+02 -.128E+02 -.510E-01   0.776E-04 0.268E-04 0.243E-04
   -.518E+02 0.432E+02 -.170E+02   0.811E+02 -.561E+02 0.172E+02   -.294E+02 0.129E+02 -.229E+00   -.113E-03 0.261E-03 0.204E-03
   -.396E+02 0.408E+02 -.863E+00   0.702E+02 -.508E+02 0.725E+00   -.305E+02 0.100E+02 0.139E+00   -.301E-03 -.245E-04 -.223E-03
   -.533E+02 0.425E+02 0.203E+02   0.829E+02 -.551E+02 -.200E+02   -.296E+02 0.126E+02 -.248E+00   -.167E-03 0.212E-04 0.114E-03
   0.101E+02 0.669E+02 0.363E+01   -.623E+01 -.988E+02 -.361E+01   -.390E+01 0.319E+02 -.158E-01   -.176E-03 0.862E-04 -.102E-03
   0.198E+02 0.670E+02 -.429E+02   -.168E+02 -.990E+02 0.427E+02   -.299E+01 0.320E+02 0.183E+00   -.855E-04 -.347E-04 0.463E-04
   0.169E+02 0.678E+02 0.376E+02   -.132E+02 -.997E+02 -.375E+02   -.371E+01 0.320E+02 -.509E-01   -.610E-04 0.541E-04 0.245E-04
   -.115E+02 -.664E+02 -.170E+02   0.801E+01 0.983E+02 0.172E+02   0.351E+01 -.319E+02 -.229E+00   -.168E-03 -.225E-03 0.203E-03
   -.155E+02 -.547E+02 -.863E+00   0.889E+01 0.862E+02 0.726E+00   0.659E+01 -.314E+02 0.139E+00   0.171E-03 -.247E-03 -.224E-03
   -.101E+02 -.674E+02 0.203E+02   0.622E+01 0.993E+02 -.200E+02   0.388E+01 -.319E+02 -.248E+00   0.660E-04 -.156E-03 0.116E-03
   -.856E+02 0.118E+02 0.450E+01   0.114E+03 0.309E+01 -.471E+01   -.283E+02 -.149E+02 0.217E+00   0.308E-03 -.500E-03 -.120E-03
   -.103E+03 0.319E+02 -.375E+02   0.133E+03 -.174E+02 0.370E+02   -.301E+02 -.145E+02 0.528E+00   0.332E-03 -.515E-03 0.679E-03
   -.897E+02 0.189E+02 0.327E+02   0.118E+03 -.386E+01 -.327E+02   -.285E+02 -.150E+02 -.329E-01   0.397E-03 -.626E-03 -.263E-03
   0.871E+02 -.136E+02 -.144E+02   -.116E+03 -.101E+01 0.134E+02   0.287E+02 0.146E+02 0.929E+00   -.162E-03 0.218E-03 -.260E-03
   0.710E+02 0.808E+01 0.590E+00   -.970E+02 -.241E+02 -.120E+01   0.261E+02 0.160E+02 0.608E+00   -.189E-03 0.224E-03 -.537E-03
   0.852E+02 -.109E+02 0.242E+02   -.114E+03 -.408E+01 -.244E+02   0.283E+02 0.149E+02 0.289E+00   -.295E-03 0.450E-03 0.104E-03
   0.326E+02 -.801E+02 0.450E+01   -.597E+02 0.972E+02 -.471E+01   0.270E+02 -.171E+02 0.217E+00   0.281E-03 0.516E-03 -.119E-03
   0.237E+02 -.105E+03 -.375E+02   -.514E+02 0.124E+03 0.370E+02   0.276E+02 -.189E+02 0.528E+00   0.282E-03 0.545E-03 0.679E-03
   0.285E+02 -.871E+02 0.327E+02   -.558E+02 0.104E+03 -.327E+02   0.273E+02 -.172E+02 -.327E-01   0.345E-03 0.654E-03 -.263E-03
   -.318E+02 0.822E+02 -.144E+02   0.588E+02 -.998E+02 0.134E+02   -.270E+02 0.176E+02 0.929E+00   -.108E-03 -.249E-03 -.262E-03
   -.425E+02 0.574E+02 0.588E+00   0.694E+02 -.720E+02 -.120E+01   -.269E+02 0.146E+02 0.607E+00   -.997E-04 -.276E-03 -.537E-03
   -.332E+02 0.792E+02 0.242E+02   0.603E+02 -.963E+02 -.244E+02   -.271E+02 0.171E+02 0.289E+00   -.241E-03 -.482E-03 0.104E-03
   0.530E+02 0.683E+02 0.450E+01   -.543E+02 -.100E+03 -.471E+01   0.131E+01 0.320E+02 0.217E+00   -.588E-03 -.157E-04 -.120E-03
   0.789E+02 0.730E+02 -.375E+02   -.814E+02 -.106E+03 0.370E+02   0.252E+01 0.333E+02 0.528E+00   -.615E-03 -.291E-04 0.678E-03
   0.612E+02 0.683E+02 0.327E+02   -.625E+02 -.100E+03 -.327E+02   0.127E+01 0.322E+02 -.328E-01   -.742E-03 -.316E-04 -.263E-03
   -.553E+02 -.686E+02 -.144E+02   0.570E+02 0.101E+03 0.134E+02   -.172E+01 -.322E+02 0.929E+00   0.266E-03 0.287E-04 -.260E-03
   -.285E+02 -.655E+02 0.589E+00   0.276E+02 0.961E+02 -.120E+01   0.841E+00 -.306E+02 0.607E+00   0.288E-03 0.515E-04 -.536E-03
   -.520E+02 -.684E+02 0.242E+02   0.532E+02 0.100E+03 -.244E+02   -.124E+01 -.320E+02 0.289E+00   0.537E-03 0.321E-04 0.104E-03
   0.167E-03 -.505E-03 0.364E+02   -.274E-03 0.545E-03 -.691E+02   0.111E-03 -.422E-04 0.327E+02   -.158E-05 0.714E-06 -.609E-03
   0.378E-03 0.302E-03 -.954E+02   -.384E-03 -.288E-03 0.958E+02   0.749E-05 -.145E-04 -.422E+00   -.837E-06 0.253E-05 -.714E-03
   -.201E-03 -.296E-03 0.106E+03   0.180E-03 0.226E-03 -.139E+03   0.219E-04 0.720E-04 0.326E+02   -.966E-06 0.107E-05 -.698E-04
   0.449E-03 0.627E-03 0.300E+02   -.462E-03 -.592E-03 -.573E+02   0.145E-04 -.407E-04 0.273E+02   0.131E-05 0.175E-05 0.357E-03
   0.537E-03 0.456E-03 0.516E+02   -.578E-03 -.418E-03 -.844E+02   0.404E-04 -.357E-04 0.327E+02   0.218E-06 0.131E-06 0.107E-03
   0.106E+03 0.475E+02 0.183E+02   -.105E+03 -.483E+02 -.177E+02   -.193E+01 0.784E+00 -.607E+00   -.446E-03 -.708E-03 -.187E-03
   0.105E+03 0.253E+02 -.127E+03   -.105E+03 -.287E+02 0.126E+03   -.255E+00 0.339E+01 0.125E+01   -.660E-03 -.749E-03 0.305E-03
   0.127E+03 0.666E+02 0.100E+03   -.125E+03 -.675E+02 -.999E+02   -.178E+01 0.971E+00 -.621E+00   -.557E-03 -.868E-03 0.106E-03
   -.103E+03 -.387E+02 -.134E+02   0.102E+03 0.398E+02 0.139E+02   0.185E+01 -.113E+01 -.482E+00   0.385E-03 0.649E-03 0.341E-03
   -.152E+03 -.190E+03 -.197E+02   0.149E+03 0.188E+03 0.188E+02   0.318E+01 0.223E+01 0.882E+00   0.145E-03 0.777E-03 -.646E-03
   -.107E+03 -.481E+02 0.479E+02   0.105E+03 0.488E+02 -.474E+02   0.200E+01 -.715E+00 -.587E+00   0.506E-03 0.811E-03 0.278E-03
   -.944E+02 0.685E+02 0.183E+02   0.941E+02 -.664E+02 -.177E+02   0.289E+00 -.207E+01 -.607E+00   0.836E-03 -.292E-04 -.187E-03
   -.743E+02 0.781E+02 -.127E+03   0.771E+02 -.762E+02 0.126E+03   -.281E+01 -.192E+01 0.125E+01   0.980E-03 -.200E-03 0.306E-03
   -.121E+03 0.766E+02 0.100E+03   0.121E+03 -.746E+02 -.999E+02   0.501E-01 -.203E+01 -.621E+00   0.103E-02 -.472E-04 0.108E-03
   0.852E+02 -.702E+02 -.134E+02   -.853E+02 0.681E+02 0.139E+02   0.575E-01 0.217E+01 -.482E+00   -.756E-03 0.106E-04 0.342E-03
   0.241E+03 -.365E+02 -.197E+02   -.237E+03 0.349E+02 0.188E+02   -.352E+01 0.164E+01 0.882E+00   -.746E-03 -.262E-03 -.646E-03
   0.950E+02 -.683E+02 0.479E+02   -.946E+02 0.663E+02 -.474E+02   -.379E+00 0.209E+01 -.587E+00   -.955E-03 0.375E-04 0.278E-03
   -.121E+02 -.116E+03 0.183E+02   0.104E+02 0.115E+03 -.177E+02   0.165E+01 0.128E+01 -.607E+00   -.391E-03 0.739E-03 -.185E-03
   -.305E+02 -.103E+03 -.127E+03   0.275E+02 0.105E+03 0.126E+03   0.306E+01 -.148E+01 0.125E+01   -.317E-03 0.948E-03 0.307E-03
   -.580E+01 -.143E+03 0.100E+03   0.407E+01 0.142E+03 -.999E+02   0.173E+01 0.106E+01 -.621E+00   -.476E-03 0.917E-03 0.107E-03
   0.182E+02 0.109E+03 -.134E+02   -.163E+02 -.108E+03 0.139E+02   -.191E+01 -.103E+01 -.482E+00   0.368E-03 -.656E-03 0.340E-03
   -.888E+02 0.227E+03 -.197E+02   0.884E+02 -.223E+03 0.188E+02   0.341E+00 -.386E+01 0.882E+00   0.602E-03 -.514E-03 -.647E-03
   0.117E+02 0.116E+03 0.479E+02   -.101E+02 -.115E+03 -.474E+02   -.162E+01 -.137E+01 -.587E+00   0.447E-03 -.845E-03 0.279E-03
   0.276E-03 -.270E-03 -.108E+03   -.266E-03 0.281E-03 0.108E+03   -.904E-05 -.290E-05 -.313E+00   0.500E-07 -.147E-05 0.699E-03
   0.102E-02 0.468E-03 0.556E+01   -.990E-03 -.462E-03 -.480E+01   -.294E-04 -.375E-06 -.762E+00   0.105E-05 -.124E-05 -.713E-03
   0.245E-03 0.143E-02 -.213E+02   -.251E-03 -.142E-02 0.219E+02   0.329E-05 -.164E-04 -.687E+00   0.125E-05 -.363E-06 0.100E-03
   -.134E-02 -.121E-02 0.548E+01   0.132E-02 0.119E-02 -.586E+01   0.321E-04 0.187E-04 0.384E+00   -.122E-05 -.109E-05 0.520E-03
   -.665E-03 0.938E-04 0.974E+02   0.660E-03 -.822E-04 -.968E+02   0.106E-04 -.310E-05 -.649E+00   -.182E-05 -.197E-05 -.472E-03
   -.168E-03 -.124E-02 0.816E+02   0.174E-03 0.123E-02 -.811E+02   -.924E-05 0.131E-04 -.428E+00   0.177E-06 -.160E-05 0.106E-03
   -.290E-03 -.143E-02 -.549E+02   0.304E-03 0.141E-02 0.555E+02   -.109E-04 0.159E-04 -.605E+00   -.256E-06 -.239E-06 -.138E-03
   0.618E-03 0.164E-02 -.136E+03   -.597E-03 -.161E-02 0.134E+03   -.236E-04 -.351E-04 0.204E+01   0.193E-07 -.157E-05 -.226E-03
   -.137E-02 -.717E-03 0.295E+01   0.135E-02 0.715E-03 -.224E+01   0.223E-04 0.535E-05 -.711E+00   -.111E-05 -.352E-05 0.391E-03
   0.788E-03 0.121E-02 0.484E+02   -.781E-03 -.119E-02 -.480E+02   -.114E-04 -.133E-04 -.393E+00   -.673E-07 -.198E-05 -.167E-03
   -.380E-04 -.129E-02 -.375E+02   0.674E-04 0.130E-02 0.353E+02   -.232E-04 0.129E-05 0.226E+01   -.662E-06 -.159E-05 -.401E-03
   0.262E-03 0.187E-02 0.111E+03   -.270E-03 -.185E-02 -.111E+03   0.483E-05 -.238E-04 -.258E+00   0.961E-06 -.893E-07 0.313E-03
   0.950E+01 0.407E+02 0.359E+01   -.106E+02 -.399E+02 -.312E+01   0.111E+01 -.753E+00 -.469E+00   -.333E-03 0.217E-04 -.595E-04
   0.130E+02 0.499E+02 -.345E+02   -.132E+02 -.492E+02 0.339E+02   0.257E+00 -.742E+00 0.603E+00   -.344E-03 -.177E-03 0.598E-04
   0.167E+02 0.466E+02 0.305E+02   -.177E+02 -.458E+02 -.302E+02   0.970E+00 -.759E+00 -.295E+00   -.387E-03 -.263E-04 0.393E-04
   -.789E+01 -.414E+02 -.144E+02   0.887E+01 0.405E+02 0.148E+02   -.982E+00 0.835E+00 -.382E+00   0.345E-03 -.391E-04 0.134E-03
   -.394E+02 -.296E+02 0.452E-01   0.418E+02 0.289E+02 -.367E+00   -.236E+01 0.717E+00 0.322E+00   0.343E-03 -.175E-03 -.345E-03
   -.971E+01 -.408E+02 0.197E+02   0.108E+02 0.400E+02 -.193E+02   -.109E+01 0.786E+00 -.416E+00   0.361E-03 -.231E-04 0.197E-03
   -.400E+02 -.121E+02 0.359E+01   0.399E+02 0.108E+02 -.312E+01   0.955E-01 0.134E+01 -.469E+00   0.148E-03 -.300E-03 -.588E-04
   -.497E+02 -.137E+02 -.345E+02   0.492E+02 0.131E+02 0.339E+02   0.514E+00 0.593E+00 0.603E+00   0.327E-03 -.206E-03 0.620E-04
   -.487E+02 -.881E+01 0.305E+02   0.485E+02 0.760E+01 -.302E+02   0.172E+00 0.122E+01 -.295E+00   0.218E-03 -.324E-03 0.387E-04
   0.398E+02 0.138E+02 -.144E+02   -.395E+02 -.126E+02 0.148E+02   -.232E+00 -.127E+01 -.382E+00   -.137E-03 0.315E-03 0.134E-03
   0.453E+02 -.193E+02 0.442E-01   -.459E+02 0.217E+02 -.366E+00   0.560E+00 -.240E+01 0.322E+00   -.194E-04 0.385E-03 -.345E-03
   0.402E+02 0.120E+02 0.197E+02   -.401E+02 -.107E+02 -.193E+02   -.134E+00 -.134E+01 -.416E+00   -.159E-03 0.323E-03 0.198E-03
   0.305E+02 -.286E+02 0.359E+01   -.293E+02 0.292E+02 -.312E+01   -.121E+01 -.587E+00 -.469E+00   0.184E-03 0.278E-03 -.591E-04
   0.368E+02 -.362E+02 -.345E+02   -.360E+02 0.361E+02 0.339E+02   -.771E+00 0.149E+00 0.603E+00   0.166E-04 0.385E-03 0.595E-04
   0.320E+02 -.378E+02 0.305E+02   -.308E+02 0.382E+02 -.302E+02   -.114E+01 -.460E+00 -.295E+00   0.169E-03 0.349E-03 0.382E-04
   -.319E+02 0.275E+02 -.144E+02   0.307E+02 -.279E+02 0.148E+02   0.121E+01 0.433E+00 -.382E+00   -.205E-03 -.278E-03 0.135E-03
   -.591E+01 0.489E+02 0.444E-01   0.411E+01 -.506E+02 -.366E+00   0.180E+01 0.169E+01 0.322E+00   -.325E-03 -.210E-03 -.344E-03
   -.305E+02 0.288E+02 0.197E+02   0.293E+02 -.294E+02 -.193E+02   0.123E+01 0.554E+00 -.416E+00   -.202E-03 -.300E-03 0.198E-03
   0.296E-04 0.160E-03 -.631E+02   -.258E-04 -.171E-03 0.700E+02   -.483E-05 0.102E-04 -.693E+01   0.123E-06 0.189E-06 0.970E-04
   -.155E-04 0.966E-04 -.729E+02   0.243E-04 -.110E-03 0.807E+02   -.990E-05 0.118E-04 -.786E+01   0.389E-08 0.144E-06 0.207E-04
   -.107E-03 -.460E-05 -.759E+02   0.130E-03 -.106E-05 0.837E+02   -.239E-04 0.633E-05 -.783E+01   -.138E-06 0.747E-07 -.154E-04
   0.243E-05 -.146E-03 -.650E+02   0.129E-05 0.161E-03 0.729E+02   -.359E-05 -.167E-04 -.787E+01   -.974E-07 0.979E-07 0.556E-04
 -----------------------------------------------------------------------------------------------
   0.125E-03 -.502E-03 -.931E+02   0.405E-13 0.374E-13 0.128E-12   -.142E-03 0.632E-03 0.931E+02   -.722E-06 -.124E-04 0.134E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85165      0.69445      0.41745         0.003996     -0.000326      0.000744
      2.96416      0.68253      7.32070         0.011594      0.006552     -0.003874
      2.90035      0.70135     14.23368         0.002279     -0.003375      0.001015
      1.85510      7.53772      6.37800        -0.008867     -0.000777      0.002701
      2.08172      7.58782     13.28787        -0.007356      0.000043      0.005218
      1.89339      7.55847     20.19907        -0.005456      0.000267     -0.000236
      7.52493      2.12237      0.41745        -0.001715      0.003634      0.000744
      7.47899      2.22577      7.32071        -0.011467      0.006776     -0.003874
      7.49461      2.16110     14.23368         0.001805      0.003652      0.001016
     -2.67934      6.11011      6.37800         0.005099     -0.007289      0.002713
     -2.83603      6.28133     13.28787         0.003641     -0.006391      0.005213
     -2.71645      6.13290     20.19907         0.002485     -0.004869     -0.000237
      3.95167      5.45560      0.41745        -0.002316     -0.003315      0.000760
      3.88508      5.36411      7.32071        -0.000114     -0.013314     -0.003882
      3.93329      5.40996     14.23368        -0.004062     -0.000264      0.001029
      0.82424      2.89698      6.37800         0.003760      0.008052      0.002709
      0.75431      2.67567     13.28787         0.003698      0.006339      0.005234
      0.82306      2.85345     20.19907         0.002963      0.004591     -0.000229
      1.93391      7.58886      3.87501         0.004481      0.006188      0.005162
      2.13835      7.62565     10.82485         0.003820      0.005152      0.006360
      1.92780      7.57953     17.69665        -0.001568      0.001551      0.001884
      2.87983      0.70900      2.92105         0.003764      0.000607     -0.001042
      2.99785      0.72017      9.84071        -0.004798     -0.003423     -0.002230
      2.90766      0.69889     16.73998         0.008509      0.003362      0.000221
     -2.76303      6.15281      3.87501        -0.007617      0.000768      0.005185
     -2.89709      6.31144     10.82484        -0.006366      0.000727      0.006355
     -2.75189      6.15217     17.69665        -0.000558     -0.002137      0.001886
      7.49823      2.13951      2.92105        -0.002403      0.002969     -0.001042
      7.42953      2.23613      9.84071         0.005373     -0.002426     -0.002237
      7.49308      2.16866     16.73998        -0.007175      0.005693      0.000201
      0.82911      2.80316      3.87501         0.003123     -0.006982      0.005162
      0.75875      2.60774     10.82484         0.002549     -0.005873      0.006335
      0.82409      2.81311     17.69665         0.002091      0.000588      0.001863
      3.95017      5.42391      2.92105        -0.001372     -0.003582     -0.001029
      3.90084      5.31609      9.84072        -0.000567      0.005878     -0.002240
      3.92750      5.40486     16.73998        -0.001339     -0.009059      0.000192
     -0.84685      4.02743      1.65919         0.001862      0.001011      0.000220
     -0.89479      4.09880      8.60214        -0.001072     -0.001711     -0.001610
     -0.86327      4.05644     15.47263         0.000585      0.001426      0.001020
      5.62519      4.24561      5.12076         0.001738     -0.006254      0.000672
      5.57620      4.31450     12.05512        -0.002286     -0.005539      0.001747
      5.62157      4.24738     18.94318        -0.000747     -0.002979     -0.000620
      1.71164      5.52530      1.65919        -0.001804      0.001100      0.000220
      1.67380      5.44808      8.60215         0.002039     -0.000037     -0.001650
      1.69473      5.49657     15.47263        -0.001523     -0.000202      0.001027
      3.06276      2.74875      5.12076         0.004582      0.004626      0.000668
      3.02759      2.67189     12.05511         0.005943      0.000782      0.001750
      3.06303      2.74473     18.94318         0.002917      0.000857     -0.000606
     -0.86479      6.99208      1.65919        -0.000069     -0.002132      0.000226
     -0.77901      6.99792      8.60215        -0.000945      0.001809     -0.001613
     -0.83145      6.99181     15.47263         0.000944     -0.001227      0.001034
      5.64028      1.27805      5.12077        -0.006283      0.001665      0.000676
      5.72444      1.28603     12.05512        -0.003652      0.004747      0.001744
      5.64363      1.28030     18.94319        -0.002189      0.002094     -0.000623
      5.02063      1.03167      1.64658         0.004496     -0.001475     -0.001290
      5.11701      1.04038      8.56622         0.004809     -0.001359      0.010641
      5.05390      1.03210     15.47744         0.005833     -0.001580     -0.005717
     -0.25818      7.24151      5.06641        -0.002364     -0.000857     -0.007364
     -0.07604      7.23031     12.02193         0.002235      0.000921     -0.003510
     -0.24409      7.24082     18.92097        -0.003701      0.000560     -0.003566
      6.14839      3.83216      1.64658        -0.000989      0.004645     -0.001287
      6.09265      3.91128      8.56620        -0.001232      0.004845      0.010644
      6.13138      3.86075     15.47744        -0.001558      0.005861     -0.005703
     -1.36617      4.42807      5.06641         0.001961     -0.001649     -0.007372
     -1.44753      4.59140     12.02194        -0.001912      0.001478     -0.003507
     -1.37262      4.44061     18.92097         0.001377     -0.003494     -0.003562
      3.15922      3.40858      1.64658        -0.003530     -0.003202     -0.001281
      3.11857      3.32075      8.56620        -0.003588     -0.003492      0.010645
      3.14295      3.37956     15.47744        -0.004293     -0.004298     -0.005702
      1.62435      4.87524      5.06640         0.000424      0.002463     -0.007361
      1.52357      4.72311     12.02194        -0.000318     -0.002437     -0.003506
      1.61670      4.86338     18.92097         0.002322      0.002939     -0.003564
      0.00000      0.00000      1.88960         0.000002     -0.000002     -0.006728
      4.77608      8.27241      8.33069         0.000001      0.000001     -0.021241
      4.77608      8.27240     15.83335        -0.000001      0.000003     -0.001300
      9.55215      0.00001      5.42414         0.000002     -0.000005      0.003718
      9.55216     -0.00000     19.15460        -0.000000      0.000001     -0.003415
      1.19823      2.07294      1.67974        -0.000322      0.000873     -0.000625
      1.13314      1.87750      8.49999        -0.000263      0.003785      0.000219
      1.19596      2.02670     15.51848        -0.000129      0.000484      0.000420
      3.58826      6.23091      5.14254         0.001245     -0.000858      0.000219
      3.49059      5.92939     11.99075         0.000466      0.001629     -0.000604
      3.57616      6.19318     18.95790         0.000271     -0.001537     -0.001421
      7.15782      0.00123      1.67974        -0.000601     -0.000708     -0.000626
      7.35962      0.04258      8.49999        -0.003145     -0.002127      0.000220
      7.19901      0.02238     15.51848        -0.000356     -0.000349      0.000423
     -2.41418      8.26448      5.14254         0.000113      0.001499      0.000217
      2.67186      0.05824     11.99075        -0.001645     -0.000419     -0.000603
     -2.37546      8.27287     18.95790         0.001193      0.000994     -0.001427
      5.97218      6.19824      1.67974         0.000911     -0.000166     -0.000627
      5.83547      6.35233      8.49999         0.003409     -0.001668      0.000211
      5.93328      6.22332     15.51848         0.000488     -0.000126      0.000418
     -1.17408      2.04943      5.14253        -0.001368     -0.000659      0.000218
      8.16578      2.28477     11.99075         0.001175     -0.001215     -0.000611
     -1.20071      2.07877     18.95790        -0.001468      0.000531     -0.001427
      0.00000      5.51494      6.83415         0.000001      0.000006     -0.003816
      0.00000      5.51494     13.78469         0.000004      0.000004      0.000503
      0.00000      5.51494     20.69490        -0.000002      0.000001     -0.001417
      4.77608      2.75746      6.82090         0.000003      0.000000      0.003734
      4.77607      2.75747     13.77300         0.000004      0.000006      0.000224
      4.77608      2.75747     20.67984        -0.000002      0.000004      0.000996
      4.77608      2.75747      3.41730         0.000002     -0.000003      0.000390
      4.77608      2.75748     10.23076        -0.000002     -0.000008      0.004871
      4.77608      2.75747     17.24778         0.000000     -0.000001     -0.002251
      0.00000      5.51494      3.38113        -0.000004     -0.000003     -0.001782
     -0.00001      5.51493     10.22278         0.000006      0.000003     -0.001339
     -0.00000      5.51494     17.21701        -0.000002      0.000000      0.000873
      3.66673      0.25042      1.66786         0.004383     -0.001480      0.001697
      3.77303      0.25510      8.56831         0.002438     -0.000389     -0.000471
      3.70227      0.24942     15.48854         0.006253     -0.002362      0.000831
      1.09602      8.01797      5.11425        -0.004697      0.001132      0.000961
      1.27215      8.03813     12.03911        -0.000367      0.003532      0.000330
      1.10961      8.02129     18.94486        -0.004662      0.000944      0.001771
      7.50192      3.05027      1.66786        -0.000852      0.004501      0.001701
      7.44472      3.14000      8.56830        -0.000935      0.002272     -0.000469
      7.48502      3.08154     15.48854        -0.001096      0.006599      0.000847
     -2.71571      5.21261      5.11424         0.001309     -0.004650      0.000952
     -2.82122      5.35506     12.03912        -0.002882     -0.002090      0.000322
     -2.72538      5.22272     18.94486         0.001533     -0.004488      0.001768
      3.15958      4.97172      1.66786        -0.003439     -0.002972      0.001651
      3.11048      4.87731      8.56830        -0.001559     -0.001886     -0.000452
      3.14095      4.94145     15.48854        -0.005154     -0.004235      0.000844
      1.61968      3.31424      5.11424         0.003342      0.003539      0.000958
      1.54907      3.15163     12.03912         0.003263     -0.001396      0.000307
      1.61576      3.30081     18.94486         0.003211      0.003577      0.001775
      9.55215      0.00000      6.43428        -0.000001     -0.000001      0.001007
      4.77608      8.27241     20.13376        -0.000001     -0.000002      0.000956
      0.00000      0.00000      2.86925        -0.000002     -0.000000     -0.004076
     -4.77607      8.27241     16.81268         0.000000     -0.000003      0.000506
 -----------------------------------------------------------------------------------
    total drift:                               -0.000017      0.000118     -0.001685


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09685813 eV

  energy  without entropy=     -918.09685813  energy(sigma->0) =     -918.09685813
 
 d Force = 0.4069992E-03[ 0.364E-03, 0.450E-03]  d Energy = 0.4091660E-03-0.217E-05
 d Force = 0.1779880E+00[ 0.177E+00, 0.179E+00]  d Ewald  = 0.1779895E+00-0.157E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.70621     -0.00113      0.00004
     -0.00113    -42.70758      0.00001
      0.00004      0.00001    -45.72089
  FORCES: max atom, RMS     0.021241    0.006003
  FORCE total and by dimension    0.068185    0.021241
  Stress total and by dimension   75.750625   45.720887
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.897E-04   g(Stress)= 0.000E+00

 retain information from N=  5 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.1879
 eigenvalue spectrum of G is 22.7062 22.7062  2.2385  2.2385  1.0502


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60728.45 KBytes
  max/ min on nodes  :       5677.37       4739.09

    ORTHCH:  cpu time    0.29: real time    0.29
     LOOP+:  cpu time   11.87: real time   11.93


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.82: real time    1.82
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.91: real time    1.91

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) : 0.9639061E-04  (-0.2823673E-01)
 number of electron     856.0000013 magnetization 
 augmentation part      122.1206552 magnetization 

 Broyden mixing:
  rms(total) = 0.85835E-02    rms(broyden)= 0.85097E-02
  rms(prec ) = 0.87878E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.08714331
  -Hartree energ DENC   =    -17844.55907987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30429795
  PAW double counting   =    101285.09928282  -101278.39293506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.99344387
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09676205 eV

  energy without entropy =     -918.09676205  energy(sigma->0) =     -918.09676205


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




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5999446E-03  (-0.6683718E-03)
 number of electron     856.0000013 magnetization 
 augmentation part      122.1206698 magnetization 

 Broyden mixing:
  rms(total) = 0.43226E-02    rms(broyden)= 0.43044E-02
  rms(prec ) = 0.45790E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8294
  0.8294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.08714331
  -Hartree energ DENC   =    -17844.55019260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30380976
  PAW double counting   =    101285.92969325  -101279.22314600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.00264238
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09736199 eV

  energy without entropy =     -918.09736199  energy(sigma->0) =     -918.09736199


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




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5160
 total energy-change (2. order) : 0.4873119E-04  (-0.2222516E-04)
 number of electron     856.0000013 magnetization 
 augmentation part      122.1207492 magnetization 

 Broyden mixing:
  rms(total) = 0.30354E-02    rms(broyden)= 0.30335E-02
  rms(prec ) = 0.32395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6967
  1.0332  2.3602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.08714331
  -Hartree energ DENC   =    -17844.55077272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30346207
  PAW double counting   =    101285.69906390  -101278.99348974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8024.00069276
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09731326 eV

  energy without entropy =     -918.09731326  energy(sigma->0) =     -918.09731326


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




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4226
 total energy-change (2. order) : 0.1087198E-04  (-0.2573019E-04)
 number of electron     856.0000013 magnetization 
 augmentation part      122.1209733 magnetization 

 Broyden mixing:
  rms(total) = 0.16783E-02    rms(broyden)= 0.16770E-02
  rms(prec ) = 0.17871E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2410
  2.2082  0.9697  0.5452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.08714331
  -Hartree energ DENC   =    -17844.56072364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30255136
  PAW double counting   =    101285.05196118  -101278.34960193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98660534
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09730239 eV

  energy without entropy =     -918.09730239  energy(sigma->0) =     -918.09730239


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




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.45

 eigenvalue-minimisations  :  4999
 total energy-change (2. order) : 0.8381423E-05  (-0.1089355E-05)
 number of electron     856.0000013 magnetization 
 augmentation part      122.1209673 magnetization 

 Broyden mixing:
  rms(total) = 0.10468E-02    rms(broyden)= 0.10467E-02
  rms(prec ) = 0.11137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3727
  2.2008  1.1596  1.1596  0.9707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.08714331
  -Hartree energ DENC   =    -17844.56269114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30275626
  PAW double counting   =    101285.16323498  -101278.46073171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98497838
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09729401 eV

  energy without entropy =     -918.09729401  energy(sigma->0) =     -918.09729401


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




----------------------------------------- Iteration    7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4057
 total energy-change (2. order) : 0.9705836E-06  (-0.2992066E-05)
 number of electron     856.0000013 magnetization 
 augmentation part      122.1208531 magnetization 

 Broyden mixing:
  rms(total) = 0.36539E-03    rms(broyden)= 0.36431E-03
  rms(prec ) = 0.39277E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2984
  2.2943  1.0477  1.0477  1.0512  1.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.08714331
  -Hartree energ DENC   =    -17844.56676712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30308776
  PAW double counting   =    101285.35195925  -101278.64945826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98123065
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09729304 eV

  energy without entropy =     -918.09729304  energy(sigma->0) =     -918.09729304


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.58: real time    0.58
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.08

 eigenvalue-minimisations  :  2647
 total energy-change (2. order) : 0.6201590E-06  (-0.1693827E-06)
 number of electron     856.0000013 magnetization 
 augmentation part      122.1208531 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48454.08714331
  -Hartree energ DENC   =    -17844.56635034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30288524
  PAW double counting   =    101285.31108201  -101278.60872035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.98130495
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09729242 eV

  energy without entropy =     -918.09729242  energy(sigma->0) =     -918.09729242


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4696       2 -71.2892       3 -71.8311       4 -71.2102       5 -71.9478
       6 -71.5582       7 -71.4696       8 -71.2892       9 -71.8311      10 -71.2102
      11 -71.9478      12 -71.5582      13 -71.4696      14 -71.2892      15 -71.8311
      16 -71.2102      17 -71.9478      18 -71.5582      19 -71.2941      20 -71.8524
      21 -71.6490      22 -71.3614      23 -71.4550      24 -71.7458      25 -71.2941
      26 -71.8524      27 -71.6490      28 -71.3614      29 -71.4550      30 -71.7458
      31 -71.2941      32 -71.8524      33 -71.6490      34 -71.3614      35 -71.4550
      36 -71.7458      37 -71.6596      38 -71.5626      39 -72.0214      40 -71.4932
      41 -72.1942      42 -71.8446      43 -71.6596      44 -71.5626      45 -72.0214
      46 -71.4932      47 -72.1942      48 -71.8446      49 -71.6596      50 -71.5626
      51 -72.0215      52 -71.4932      53 -72.1942      54 -71.8446      55 -71.6422
      56 -71.4509      57 -71.9902      58 -71.4549      59 -72.2909      60 -71.8235
      61 -71.6422      62 -71.4509      63 -71.9902      64 -71.4549      65 -72.2909
      66 -71.8235      67 -71.6422      68 -71.4509      69 -71.9902      70 -71.4549
      71 -72.2909      72 -71.8235      73 -71.1068      74 -68.7581      75 -71.4144
      76 -70.4295      77 -71.3101      78 -44.5296      79 -43.9192      80 -44.8418
      81 -44.3431      82 -45.3401      83 -44.7265      84 -44.5296      85 -43.9192
      86 -44.8418      87 -44.3431      88 -45.3401      89 -44.7265      90 -44.5296
      91 -43.9192      92 -44.8418      93 -44.3431      94 -45.3401      95 -44.7265
      96 -44.6656      97 -45.3511      98 -44.9275      99 -44.5819     100 -45.2750
     101 -44.8856     102 -44.7641     103 -44.9590     104 -45.0958     105 -44.6513
     106 -45.0007     107 -45.0414     108 -86.4798     109 -86.3776     110 -86.8366
     111 -86.3104     112 -87.0126     113 -86.6649     114 -86.4798     115 -86.3776
     116 -86.8366     117 -86.3104     118 -87.0126     119 -86.6649     120 -86.4798
     121 -86.3776     122 -86.8366     123 -86.3104     124 -87.0126     125 -86.6649
     126 -34.2593     127 -36.0149     128 -35.8022     129 -36.0738
 
 
 
 E-fermi :   3.2970     XC(G=0):  -9.9342     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4731      2.00000
      2     -36.4707      2.00000
      3     -36.4707      2.00000
      4     -36.4672      2.00000
      5     -36.3916      2.00000
      6     -36.2104      2.00000
      7     -36.1602      2.00000
      8     -36.1300      2.00000
      9     -36.0765      2.00000
     10     -36.0413      2.00000
     11     -36.0035      2.00000
     12     -35.9723      2.00000
     13     -35.9688      2.00000
     14     -35.9688      2.00000
     15     -35.8774      2.00000
     16     -35.8535      2.00000
     17     -35.8509      2.00000
     18     -35.8509      2.00000
     19     -35.7823      2.00000
     20     -35.7680      2.00000
     21     -35.7007      2.00000
     22     -35.6573      2.00000
     23     -35.6546      2.00000
     24     -35.6546      2.00000
     25     -35.4687      2.00000
     26     -35.4655      2.00000
     27     -35.4655      2.00000
     28     -35.0673      2.00000
     29     -35.0589      2.00000
     30     -35.0589      2.00000
     31     -18.6809      2.00000
     32     -18.6809      2.00000
     33     -18.6679      2.00000
     34     -18.5660      2.00000
     35     -18.5054      2.00000
     36     -18.5054      2.00000
     37     -18.3738      2.00000
     38     -18.3115      2.00000
     39     -18.3115      2.00000
     40     -18.1908      2.00000
     41     -18.1784      2.00000
     42     -18.1277      2.00000
     43     -18.1277      2.00000
     44     -18.1030      2.00000
     45     -18.1030      2.00000
     46     -18.0146      2.00000
     47     -17.9338      2.00000
     48     -17.9338      2.00000
     49     -17.8520      2.00000
     50     -17.7701      2.00000
     51     -17.7600      2.00000
     52     -17.7600      2.00000
     53     -17.6717      2.00000
     54     -17.6104      2.00000
     55     -17.6046      2.00000
     56     -17.6046      2.00000
     57     -17.5334      2.00000
     58     -17.5334      2.00000
     59     -17.5155      2.00000
     60     -17.4880      2.00000
     61     -17.4880      2.00000
     62     -17.4476      2.00000
     63     -17.4290      2.00000
     64     -17.3873      2.00000
     65     -17.3873      2.00000
     66     -17.3548      2.00000
     67     -17.3333      2.00000
     68     -17.3250      2.00000
     69     -17.3250      2.00000
     70     -17.2739      2.00000
     71     -17.2739      2.00000
     72     -17.2685      2.00000
     73     -17.2566      2.00000
     74     -17.2566      2.00000
     75     -17.2037      2.00000
     76     -17.2037      2.00000
     77     -17.2010      2.00000
     78     -17.1823      2.00000
     79     -17.1474      2.00000
     80     -17.1474      2.00000
     81     -17.1177      2.00000
     82     -17.1147      2.00000
     83     -17.1147      2.00000
     84     -17.0970      2.00000
     85     -17.0827      2.00000
     86     -17.0827      2.00000
     87     -17.0670      2.00000
     88     -17.0659      2.00000
     89     -17.0659      2.00000
     90     -17.0379      2.00000
     91     -17.0379      2.00000
     92     -17.0223      2.00000
     93     -17.0095      2.00000
     94     -16.9977      2.00000
     95     -16.9977      2.00000
     96     -16.9712      2.00000
     97     -16.9514      2.00000
     98     -16.9514      2.00000
     99     -16.9274      2.00000
    100     -16.9205      2.00000
    101     -16.9205      2.00000
    102     -16.8947      2.00000
    103     -16.8947      2.00000
    104     -16.8689      2.00000
    105     -16.8689      2.00000
    106     -16.8612      2.00000
    107     -16.8165      2.00000
    108     -16.8165      2.00000
    109     -16.8117      2.00000
    110     -16.7862      2.00000
    111     -16.7862      2.00000
    112     -16.7811      2.00000
    113     -16.7644      2.00000
    114     -16.7644      2.00000
    115     -16.7631      2.00000
    116     -16.7319      2.00000
    117     -16.7046      2.00000
    118     -16.7046      2.00000
    119     -16.6621      2.00000
    120     -16.6263      2.00000
    121     -16.6263      2.00000
    122     -16.5904      2.00000
    123     -16.5904      2.00000
    124     -16.5569      2.00000
    125     -16.5536      2.00000
    126     -16.5536      2.00000
    127     -16.4945      2.00000
    128     -16.4094      2.00000
    129     -16.4094      2.00000
    130     -16.3895      2.00000
    131     -16.2882      2.00000
    132     -16.2882      2.00000
    133     -16.2646      2.00000
    134     -16.2535      2.00000
    135     -16.2535      2.00000
    136     -16.2056      2.00000
    137     -16.0723      2.00000
    138     -16.0723      2.00000
    139     -15.8406      2.00000
    140     -15.8260      2.00000
    141     -15.8260      2.00000
    142     -15.7201      2.00000
    143     -15.7201      2.00000
    144     -15.6845      2.00000
    145     -15.6142      2.00000
    146     -15.6092      2.00000
    147     -15.6092      2.00000
    148     -15.5226      2.00000
    149     -15.5226      2.00000
    150     -15.4956      2.00000
    151     -15.4558      2.00000
    152     -15.4494      2.00000
    153     -15.4494      2.00000
    154     -15.4418      2.00000
    155     -15.4322      2.00000
    156     -15.4322      2.00000
    157     -15.4289      2.00000
    158     -15.4002      2.00000
    159     -15.4002      2.00000
    160     -15.3022      2.00000
    161     -15.3022      2.00000
    162     -15.2800      2.00000
    163     -15.2703      2.00000
    164     -15.2446      2.00000
    165     -15.2446      2.00000
    166     -15.2255      2.00000
    167     -15.2138      2.00000
    168     -15.2138      2.00000
    169     -15.1621      2.00000
    170     -15.1621      2.00000
    171     -15.1482      2.00000
    172     -15.1155      2.00000
    173     -15.1155      2.00000
    174     -15.0966      2.00000
    175     -15.0622      2.00000
    176     -15.0622      2.00000
    177     -15.0513      2.00000
    178     -15.0309      2.00000
    179     -15.0309      2.00000
    180     -15.0154      2.00000
    181     -14.9759      2.00000
    182     -14.9759      2.00000
    183     -14.9731      2.00000
    184     -14.9598      2.00000
    185     -14.9282      2.00000
    186     -14.9282      2.00000
    187     -14.9215      2.00000
    188     -14.8768      2.00000
    189     -14.8768      2.00000
    190     -14.8667      2.00000
    191     -14.8247      2.00000
    192     -14.7973      2.00000
    193     -14.7973      2.00000
    194     -14.7953      2.00000
    195     -14.6691      2.00000
    196     -13.9024      2.00000
    197     -10.8779      2.00000
    198      -5.6173      2.00000
    199      -5.3615      2.00000
    200      -5.3386      2.00000
    201      -5.3386      2.00000
    202      -5.1844      2.00000
    203      -5.1705      2.00000
    204      -5.1705      2.00000
    205      -5.0147      2.00000
    206      -4.9992      2.00000
    207      -4.9992      2.00000
    208      -4.9043      2.00000
    209      -4.8191      2.00000
    210      -4.8191      2.00000
    211      -4.7263      2.00000
    212      -4.7263      2.00000
    213      -4.7004      2.00000
    214      -4.6264      2.00000
    215      -4.6264      2.00000
    216      -3.4140      2.00000
    217      -3.4140      2.00000
    218      -3.4037      2.00000
    219      -3.2998      2.00000
    220      -3.2998      2.00000
    221      -3.2892      2.00000
    222      -3.2335      2.00000
    223      -3.1463      2.00000
    224      -3.1353      2.00000
    225      -3.1353      2.00000
    226      -3.0946      2.00000
    227      -3.0285      2.00000
    228      -3.0285      2.00000
    229      -3.0097      2.00000
    230      -2.9830      2.00000
    231      -2.9830      2.00000
    232      -2.9358      2.00000
    233      -2.9358      2.00000
    234      -2.9243      2.00000
    235      -2.8880      2.00000
    236      -2.8760      2.00000
    237      -2.8545      2.00000
    238      -2.8545      2.00000
    239      -2.8413      2.00000
    240      -2.8413      2.00000
    241      -2.7916      2.00000
    242      -2.7834      2.00000
    243      -2.7834      2.00000
    244      -2.7529      2.00000
    245      -2.7291      2.00000
    246      -2.7291      2.00000
    247      -2.6721      2.00000
    248      -2.6708      2.00000
    249      -2.6708      2.00000
    250      -2.6427      2.00000
    251      -2.6049      2.00000
    252      -2.6049      2.00000
    253      -2.6005      2.00000
    254      -2.5175      2.00000
    255      -2.5175      2.00000
    256      -2.5172      2.00000
    257      -2.4831      2.00000
    258      -2.4554      2.00000
    259      -2.4554      2.00000
    260      -2.4336      2.00000
    261      -2.4238      2.00000
    262      -2.4238      2.00000
    263      -2.3633      2.00000
    264      -2.3299      2.00000
    265      -2.3299      2.00000
    266      -2.3033      2.00000
    267      -2.2493      2.00000
    268      -2.2493      2.00000
    269      -2.2194      2.00000
    270      -2.1963      2.00000
    271      -2.1963      2.00000
    272      -1.9934      2.00000
    273      -1.5190      2.00000
    274      -1.4786      2.00000
    275      -1.3235      2.00000
    276      -1.2727      2.00000
    277      -1.2383      2.00000
    278      -1.2383      2.00000
    279      -1.1230      2.00000
    280      -1.0391      2.00000
    281      -1.0391      2.00000
    282      -1.0273      2.00000
    283      -0.9568      2.00000
    284      -0.9266      2.00000
    285      -0.8876      2.00000
    286      -0.8750      2.00000
    287      -0.8750      2.00000
    288      -0.8439      2.00000
    289      -0.8169      2.00000
    290      -0.8169      2.00000
    291      -0.7574      2.00000
    292      -0.7574      2.00000
    293      -0.7453      2.00000
    294      -0.7317      2.00000
    295      -0.7317      2.00000
    296      -0.7010      2.00000
    297      -0.7010      2.00000
    298      -0.6443      2.00000
    299      -0.6175      2.00000
    300      -0.6175      2.00000
    301      -0.6077      2.00000
    302      -0.5851      2.00000
    303      -0.5851      2.00000
    304      -0.5299      2.00000
    305      -0.5200      2.00000
    306      -0.5200      2.00000
    307      -0.5008      2.00000
    308      -0.5008      2.00000
    309      -0.4863      2.00000
    310      -0.4552      2.00000
    311      -0.4079      2.00000
    312      -0.4079      2.00000
    313      -0.3990      2.00000
    314      -0.3615      2.00000
    315      -0.3615      2.00000
    316      -0.3391      2.00000
    317      -0.3391      2.00000
    318      -0.3043      2.00000
    319      -0.3043      2.00000
    320      -0.2696      2.00000
    321      -0.2696      2.00000
    322      -0.2647      2.00000
    323      -0.2372      2.00000
    324      -0.1959      2.00000
    325      -0.1959      2.00000
    326      -0.1735      2.00000
    327      -0.1735      2.00000
    328      -0.1263      2.00000
    329      -0.1263      2.00000
    330      -0.1125      2.00000
    331      -0.0850      2.00000
    332      -0.0850      2.00000
    333      -0.0544      2.00000
    334      -0.0380      2.00000
    335      -0.0380      2.00000
    336      -0.0128      2.00000
    337       0.0256      2.00000
    338       0.0256      2.00000
    339       0.0529      2.00000
    340       0.0675      2.00000
    341       0.0675      2.00000
    342       0.0964      2.00000
    343       0.1670      2.00000
    344       0.1670      2.00000
    345       0.1776      2.00000
    346       0.1963      2.00000
    347       0.1964      2.00000
    348       0.1964      2.00000
    349       0.2078      2.00000
    350       0.2934      2.00000
    351       0.2934      2.00000
    352       0.3330      2.00000
    353       0.3330      2.00000
    354       0.3485      2.00000
    355       0.3604      2.00000
    356       0.4107      2.00000
    357       0.4107      2.00000
    358       0.4928      2.00000
    359       0.4928      2.00000
    360       0.5506      2.00000
    361       0.6373      2.00000
    362       0.6524      2.00000
    363       0.6524      2.00000
    364       0.6810      2.00000
    365       0.6810      2.00000
    366       0.7100      2.00000
    367       0.8095      2.00000
    368       0.8095      2.00000
    369       0.8507      2.00000
    370       0.8507      2.00000
    371       0.9100      2.00000
    372       0.9351      2.00000
    373       0.9351      2.00000
    374       0.9714      2.00000
    375       0.9853      2.00000
    376       0.9853      2.00000
    377       1.0231      2.00000
    378       1.0231      2.00000
    379       1.0242      2.00000
    380       1.0397      2.00000
    381       1.0397      2.00000
    382       1.1134      2.00000
    383       1.1805      2.00000
    384       1.1805      2.00000
    385       1.1833      2.00000
    386       1.2252      2.00000
    387       1.2324      2.00000
    388       1.2324      2.00000
    389       1.2788      2.00000
    390       1.2788      2.00000
    391       1.2892      2.00000
    392       1.3183      2.00000
    393       1.3183      2.00000
    394       1.3670      2.00000
    395       1.3670      2.00000
    396       1.3854      2.00000
    397       1.4018      2.00000
    398       1.4018      2.00000
    399       1.4071      2.00000
    400       1.4322      2.00000
    401       1.4322      2.00000
    402       1.4376      2.00000
    403       1.4780      2.00000
    404       1.4780      2.00000
    405       1.4809      2.00000
    406       1.5140      2.00000
    407       1.5140      2.00000
    408       1.5406      2.00000
    409       1.5832      2.00000
    410       1.5832      2.00000
    411       1.6082      2.00000
    412       1.6082      2.00000
    413       1.6129      2.00000
    414       1.6569      2.00000
    415       1.6810      2.00000
    416       1.6810      2.00000
    417       1.7460      2.00000
    418       1.7460      2.00000
    419       1.7932      2.00000
    420       1.8584      2.00000
    421       1.9179      2.00000
    422       1.9179      2.00000
    423       1.9732      2.00000
    424       2.0044      2.00000
    425       2.0044      2.00000
    426       2.9597      2.00000
    427       2.9597      2.00000
    428       3.0484      2.00000
    429       6.2452      0.00000
    430       7.3091      0.00000
    431       7.8294      0.00000
    432       7.9547      0.00000
    433       7.9803      0.00000
    434       7.9803      0.00000
    435       8.0107      0.00000
    436       8.2490      0.00000
    437       8.3133      0.00000
    438       8.3133      0.00000
    439       8.3546      0.00000
    440       8.4413      0.00000
    441       8.4884      0.00000
    442       8.4936      0.00000
    443       8.4936      0.00000
    444       8.5228      0.00000
    445       8.5611      0.00000
    446       8.5611      0.00000
    447       8.6379      0.00000
    448       8.6379      0.00000
    449       8.6472      0.00000
    450       8.6866      0.00000
    451       8.6866      0.00000
    452       8.7046      0.00000
    453       8.7457      0.00000
    454       8.7457      0.00000
    455       8.7481      0.00000
    456       8.8082      0.00000
    457       8.8082      0.00000
    458       8.8154      0.00000
    459       8.8933      0.00000
    460       8.8933      0.00000
    461       8.9079      0.00000
    462       8.9437      0.00000
    463       8.9437      0.00000
    464       8.9444      0.00000
    465       9.0048      0.00000
    466       9.0048      0.00000
    467       9.0294      0.00000
    468       9.0778      0.00000
    469       9.0778      0.00000
    470       9.1061      0.00000
    471       9.1061      0.00000
    472       9.1736      0.00000
    473       9.1871      0.00000
    474       9.1871      0.00000
    475       9.1995      0.00000
    476       9.2181      0.00000
    477       9.2181      0.00000
    478       9.2411      0.00000
    479       9.2411      0.00000
    480       9.2937      0.00000
    481       9.3016      0.00000
    482       9.3016      0.00000
    483       9.3189      0.00000
    484       9.3275      0.00000
    485       9.3275      0.00000
    486       9.3646      0.00000
    487       9.3646      0.00000
    488       9.3915      0.00000
    489       9.3915      0.00000
    490       9.4272      0.00000
    491       9.4379      0.00000
    492       9.4379      0.00000
    493       9.4610      0.00000
    494       9.4610      0.00000
    495       9.4627      0.00000
    496       9.4951      0.00000
    497       9.4951      0.00000
    498       9.5226      0.00000
    499       9.5555      0.00000
    500       9.5555      0.00000
    501       9.5879      0.00000
    502       9.6117      0.00000
    503       9.6117      0.00000
    504       9.6500      0.00000
    505       9.6500      0.00000
    506       9.6638      0.00000
    507       9.6639      0.00000
    508       9.6674      0.00000
    509       9.7196      0.00000
    510       9.7197      0.00000
    511       9.7461      0.00000
    512       9.7466      0.00000
    513       9.7544      0.00000
    514       9.7746      0.00000
    515       9.7757      0.00000
    516       9.8066      0.00000
    517       9.8251      0.00000
    518       9.8296      0.00000
    519       9.8438      0.00000
    520       9.8678      0.00000
    521       9.8822      0.00000
    522       9.9128      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4728      2.00000
      2     -36.4711      2.00000
      3     -36.4708      2.00000
      4     -36.4670      2.00000
      5     -36.3916      2.00000
      6     -36.2104      2.00000
      7     -36.1602      2.00000
      8     -36.1300      2.00000
      9     -36.0765      2.00000
     10     -36.0413      2.00000
     11     -36.0035      2.00000
     12     -35.9723      2.00000
     13     -35.9688      2.00000
     14     -35.9688      2.00000
     15     -35.8774      2.00000
     16     -35.8536      2.00000
     17     -35.8509      2.00000
     18     -35.8509      2.00000
     19     -35.7823      2.00000
     20     -35.7680      2.00000
     21     -35.7007      2.00000
     22     -35.6573      2.00000
     23     -35.6546      2.00000
     24     -35.6545      2.00000
     25     -35.4687      2.00000
     26     -35.4655      2.00000
     27     -35.4655      2.00000
     28     -35.0673      2.00000
     29     -35.0589      2.00000
     30     -35.0589      2.00000
     31     -18.7362      2.00000
     32     -18.6668      2.00000
     33     -18.6133      2.00000
     34     -18.5852      2.00000
     35     -18.5098      2.00000
     36     -18.4786      2.00000
     37     -18.4027      2.00000
     38     -18.3210      2.00000
     39     -18.2786      2.00000
     40     -18.2172      2.00000
     41     -18.1795      2.00000
     42     -18.1356      2.00000
     43     -18.1201      2.00000
     44     -18.1012      2.00000
     45     -18.0872      2.00000
     46     -18.0498      2.00000
     47     -17.9614      2.00000
     48     -17.9004      2.00000
     49     -17.8297      2.00000
     50     -17.8132      2.00000
     51     -17.7532      2.00000
     52     -17.6843      2.00000
     53     -17.6623      2.00000
     54     -17.6014      2.00000
     55     -17.5895      2.00000
     56     -17.5780      2.00000
     57     -17.5668      2.00000
     58     -17.5524      2.00000
     59     -17.5177      2.00000
     60     -17.5015      2.00000
     61     -17.4578      2.00000
     62     -17.4518      2.00000
     63     -17.4263      2.00000
     64     -17.4062      2.00000
     65     -17.3754      2.00000
     66     -17.3484      2.00000
     67     -17.3319      2.00000
     68     -17.3179      2.00000
     69     -17.3073      2.00000
     70     -17.2872      2.00000
     71     -17.2746      2.00000
     72     -17.2681      2.00000
     73     -17.2581      2.00000
     74     -17.2419      2.00000
     75     -17.2313      2.00000
     76     -17.2238      2.00000
     77     -17.1873      2.00000
     78     -17.1733      2.00000
     79     -17.1535      2.00000
     80     -17.1456      2.00000
     81     -17.1383      2.00000
     82     -17.1224      2.00000
     83     -17.1142      2.00000
     84     -17.0978      2.00000
     85     -17.0877      2.00000
     86     -17.0790      2.00000
     87     -17.0716      2.00000
     88     -17.0644      2.00000
     89     -17.0584      2.00000
     90     -17.0508      2.00000
     91     -17.0387      2.00000
     92     -17.0225      2.00000
     93     -17.0123      2.00000
     94     -17.0023      2.00000
     95     -16.9875      2.00000
     96     -16.9789      2.00000
     97     -16.9589      2.00000
     98     -16.9499      2.00000
     99     -16.9300      2.00000
    100     -16.9253      2.00000
    101     -16.9081      2.00000
    102     -16.8961      2.00000
    103     -16.8833      2.00000
    104     -16.8786      2.00000
    105     -16.8714      2.00000
    106     -16.8553      2.00000
    107     -16.8462      2.00000
    108     -16.8289      2.00000
    109     -16.8211      2.00000
    110     -16.8028      2.00000
    111     -16.7810      2.00000
    112     -16.7730      2.00000
    113     -16.7625      2.00000
    114     -16.7561      2.00000
    115     -16.7376      2.00000
    116     -16.7193      2.00000
    117     -16.7132      2.00000
    118     -16.7040      2.00000
    119     -16.6809      2.00000
    120     -16.6416      2.00000
    121     -16.6252      2.00000
    122     -16.6000      2.00000
    123     -16.5763      2.00000
    124     -16.5730      2.00000
    125     -16.5519      2.00000
    126     -16.5220      2.00000
    127     -16.4796      2.00000
    128     -16.4291      2.00000
    129     -16.4197      2.00000
    130     -16.3895      2.00000
    131     -16.2950      2.00000
    132     -16.2878      2.00000
    133     -16.2752      2.00000
    134     -16.2685      2.00000
    135     -16.2429      2.00000
    136     -16.1855      2.00000
    137     -16.0759      2.00000
    138     -16.0368      2.00000
    139     -15.8493      2.00000
    140     -15.8294      2.00000
    141     -15.7819      2.00000
    142     -15.7276      2.00000
    143     -15.6904      2.00000
    144     -15.6727      2.00000
    145     -15.6495      2.00000
    146     -15.6272      2.00000
    147     -15.5967      2.00000
    148     -15.5455      2.00000
    149     -15.5240      2.00000
    150     -15.5042      2.00000
    151     -15.4907      2.00000
    152     -15.4598      2.00000
    153     -15.4482      2.00000
    154     -15.4431      2.00000
    155     -15.4222      2.00000
    156     -15.4199      2.00000
    157     -15.4143      2.00000
    158     -15.3986      2.00000
    159     -15.3814      2.00000
    160     -15.3138      2.00000
    161     -15.3004      2.00000
    162     -15.2957      2.00000
    163     -15.2742      2.00000
    164     -15.2547      2.00000
    165     -15.2371      2.00000
    166     -15.2321      2.00000
    167     -15.2068      2.00000
    168     -15.1931      2.00000
    169     -15.1762      2.00000
    170     -15.1643      2.00000
    171     -15.1364      2.00000
    172     -15.1300      2.00000
    173     -15.1140      2.00000
    174     -15.1049      2.00000
    175     -15.0815      2.00000
    176     -15.0609      2.00000
    177     -15.0482      2.00000
    178     -15.0270      2.00000
    179     -15.0173      2.00000
    180     -15.0159      2.00000
    181     -14.9969      2.00000
    182     -14.9736      2.00000
    183     -14.9601      2.00000
    184     -14.9539      2.00000
    185     -14.9454      2.00000
    186     -14.9236      2.00000
    187     -14.9126      2.00000
    188     -14.8800      2.00000
    189     -14.8621      2.00000
    190     -14.8591      2.00000
    191     -14.8335      2.00000
    192     -14.8026      2.00000
    193     -14.7930      2.00000
    194     -14.7768      2.00000
    195     -14.6626      2.00000
    196     -13.8965      2.00000
    197     -10.8760      2.00000
    198      -5.5050      2.00000
    199      -5.4242      2.00000
    200      -5.3539      2.00000
    201      -5.3033      2.00000
    202      -5.2057      2.00000
    203      -5.1812      2.00000
    204      -5.1262      2.00000
    205      -5.0300      2.00000
    206      -5.0105      2.00000
    207      -4.9547      2.00000
    208      -4.8826      2.00000
    209      -4.8554      2.00000
    210      -4.8334      2.00000
    211      -4.7585      2.00000
    212      -4.7352      2.00000
    213      -4.7133      2.00000
    214      -4.6407      2.00000
    215      -4.5795      2.00000
    216      -3.6529      2.00000
    217      -3.5535      2.00000
    218      -3.3877      2.00000
    219      -3.3562      2.00000
    220      -3.3083      2.00000
    221      -3.2560      2.00000
    222      -3.2045      2.00000
    223      -3.1737      2.00000
    224      -3.1672      2.00000
    225      -3.1168      2.00000
    226      -3.1075      2.00000
    227      -3.0810      2.00000
    228      -3.0665      2.00000
    229      -3.0464      2.00000
    230      -3.0093      2.00000
    231      -3.0063      2.00000
    232      -2.9789      2.00000
    233      -2.9694      2.00000
    234      -2.9320      2.00000
    235      -2.9249      2.00000
    236      -2.8965      2.00000
    237      -2.8829      2.00000
    238      -2.8491      2.00000
    239      -2.8140      2.00000
    240      -2.8083      2.00000
    241      -2.7862      2.00000
    242      -2.7841      2.00000
    243      -2.7630      2.00000
    244      -2.7388      2.00000
    245      -2.7359      2.00000
    246      -2.7074      2.00000
    247      -2.6878      2.00000
    248      -2.6473      2.00000
    249      -2.6357      2.00000
    250      -2.6213      2.00000
    251      -2.6124      2.00000
    252      -2.5763      2.00000
    253      -2.5657      2.00000
    254      -2.5608      2.00000
    255      -2.5168      2.00000
    256      -2.4980      2.00000
    257      -2.4791      2.00000
    258      -2.4594      2.00000
    259      -2.4396      2.00000
    260      -2.4237      2.00000
    261      -2.4053      2.00000
    262      -2.3916      2.00000
    263      -2.3512      2.00000
    264      -2.3008      2.00000
    265      -2.2684      2.00000
    266      -2.2586      2.00000
    267      -2.2092      2.00000
    268      -2.2048      2.00000
    269      -2.1421      2.00000
    270      -2.1312      2.00000
    271      -2.1148      2.00000
    272      -1.9822      2.00000
    273      -1.5138      2.00000
    274      -1.3678      2.00000
    275      -1.2788      2.00000
    276      -1.2108      2.00000
    277      -1.1835      2.00000
    278      -1.1657      2.00000
    279      -1.1509      2.00000
    280      -1.0463      2.00000
    281      -1.0031      2.00000
    282      -0.9861      2.00000
    283      -0.9569      2.00000
    284      -0.9355      2.00000
    285      -0.9031      2.00000
    286      -0.8736      2.00000
    287      -0.8502      2.00000
    288      -0.8332      2.00000
    289      -0.8160      2.00000
    290      -0.8044      2.00000
    291      -0.7859      2.00000
    292      -0.7708      2.00000
    293      -0.7592      2.00000
    294      -0.7493      2.00000
    295      -0.7145      2.00000
    296      -0.6991      2.00000
    297      -0.6873      2.00000
    298      -0.6494      2.00000
    299      -0.6383      2.00000
    300      -0.6110      2.00000
    301      -0.5962      2.00000
    302      -0.5735      2.00000
    303      -0.5610      2.00000
    304      -0.5362      2.00000
    305      -0.5239      2.00000
    306      -0.5156      2.00000
    307      -0.4907      2.00000
    308      -0.4758      2.00000
    309      -0.4506      2.00000
    310      -0.4450      2.00000
    311      -0.4297      2.00000
    312      -0.4136      2.00000
    313      -0.4121      2.00000
    314      -0.3800      2.00000
    315      -0.3630      2.00000
    316      -0.3564      2.00000
    317      -0.3394      2.00000
    318      -0.3317      2.00000
    319      -0.3107      2.00000
    320      -0.3076      2.00000
    321      -0.2862      2.00000
    322      -0.2477      2.00000
    323      -0.2397      2.00000
    324      -0.2194      2.00000
    325      -0.2128      2.00000
    326      -0.1955      2.00000
    327      -0.1856      2.00000
    328      -0.1802      2.00000
    329      -0.1506      2.00000
    330      -0.1339      2.00000
    331      -0.1156      2.00000
    332      -0.0922      2.00000
    333      -0.0820      2.00000
    334      -0.0663      2.00000
    335      -0.0513      2.00000
    336      -0.0442      2.00000
    337      -0.0110      2.00000
    338       0.0005      2.00000
    339       0.0346      2.00000
    340       0.0507      2.00000
    341       0.0620      2.00000
    342       0.0928      2.00000
    343       0.1118      2.00000
    344       0.1391      2.00000
    345       0.1774      2.00000
    346       0.1831      2.00000
    347       0.2034      2.00000
    348       0.2224      2.00000
    349       0.2510      2.00000
    350       0.2864      2.00000
    351       0.3176      2.00000
    352       0.3307      2.00000
    353       0.3593      2.00000
    354       0.3869      2.00000
    355       0.4325      2.00000
    356       0.4487      2.00000
    357       0.4635      2.00000
    358       0.4984      2.00000
    359       0.5373      2.00000
    360       0.5969      2.00000
    361       0.6087      2.00000
    362       0.6270      2.00000
    363       0.6357      2.00000
    364       0.6813      2.00000
    365       0.6871      2.00000
    366       0.7271      2.00000
    367       0.7852      2.00000
    368       0.7973      2.00000
    369       0.8302      2.00000
    370       0.8782      2.00000
    371       0.9031      2.00000
    372       0.9476      2.00000
    373       0.9549      2.00000
    374       0.9599      2.00000
    375       0.9808      2.00000
    376       0.9920      2.00000
    377       1.0231      2.00000
    378       1.0350      2.00000
    379       1.0485      2.00000
    380       1.0752      2.00000
    381       1.1266      2.00000
    382       1.1352      2.00000
    383       1.1456      2.00000
    384       1.1561      2.00000
    385       1.1607      2.00000
    386       1.1863      2.00000
    387       1.1948      2.00000
    388       1.2029      2.00000
    389       1.2386      2.00000
    390       1.2616      2.00000
    391       1.2850      2.00000
    392       1.3020      2.00000
    393       1.3177      2.00000
    394       1.3379      2.00000
    395       1.3514      2.00000
    396       1.3672      2.00000
    397       1.3730      2.00000
    398       1.3966      2.00000
    399       1.4124      2.00000
    400       1.4177      2.00000
    401       1.4329      2.00000
    402       1.4499      2.00000
    403       1.4655      2.00000
    404       1.4774      2.00000
    405       1.4824      2.00000
    406       1.5141      2.00000
    407       1.5460      2.00000
    408       1.5599      2.00000
    409       1.5800      2.00000
    410       1.5897      2.00000
    411       1.6092      2.00000
    412       1.6288      2.00000
    413       1.6388      2.00000
    414       1.6600      2.00000
    415       1.6997      2.00000
    416       1.7139      2.00000
    417       1.7261      2.00000
    418       1.7528      2.00000
    419       1.7759      2.00000
    420       1.7788      2.00000
    421       1.8378      2.00000
    422       1.8937      2.00000
    423       1.9486      2.00000
    424       1.9677      2.00000
    425       2.0094      2.00000
    426       2.8738      2.00000
    427       2.9292      2.00000
    428       3.0561      2.00000
    429       6.5140      0.00000
    430       7.7073      0.00000
    431       7.7777      0.00000
    432       7.8808      0.00000
    433       7.9826      0.00000
    434       8.1083      0.00000
    435       8.1239      0.00000
    436       8.1868      0.00000
    437       8.2952      0.00000
    438       8.3300      0.00000
    439       8.3682      0.00000
    440       8.3809      0.00000
    441       8.4140      0.00000
    442       8.4550      0.00000
    443       8.4880      0.00000
    444       8.5272      0.00000
    445       8.5425      0.00000
    446       8.5880      0.00000
    447       8.5960      0.00000
    448       8.6471      0.00000
    449       8.6558      0.00000
    450       8.6658      0.00000
    451       8.7191      0.00000
    452       8.7417      0.00000
    453       8.7695      0.00000
    454       8.7876      0.00000
    455       8.8062      0.00000
    456       8.8122      0.00000
    457       8.8598      0.00000
    458       8.8698      0.00000
    459       8.8729      0.00000
    460       8.9028      0.00000
    461       8.9233      0.00000
    462       8.9361      0.00000
    463       8.9466      0.00000
    464       8.9815      0.00000
    465       9.0041      0.00000
    466       9.0094      0.00000
    467       9.0249      0.00000
    468       9.0514      0.00000
    469       9.0720      0.00000
    470       9.0959      0.00000
    471       9.1276      0.00000
    472       9.1417      0.00000
    473       9.1468      0.00000
    474       9.1622      0.00000
    475       9.1797      0.00000
    476       9.1943      0.00000
    477       9.2042      0.00000
    478       9.2147      0.00000
    479       9.2274      0.00000
    480       9.2415      0.00000
    481       9.2664      0.00000
    482       9.2799      0.00000
    483       9.2854      0.00000
    484       9.3023      0.00000
    485       9.3125      0.00000
    486       9.3245      0.00000
    487       9.3300      0.00000
    488       9.3581      0.00000
    489       9.3752      0.00000
    490       9.4068      0.00000
    491       9.4147      0.00000
    492       9.4377      0.00000
    493       9.4431      0.00000
    494       9.4519      0.00000
    495       9.4801      0.00000
    496       9.4860      0.00000
    497       9.4993      0.00000
    498       9.5091      0.00000
    499       9.5310      0.00000
    500       9.5429      0.00000
    501       9.5559      0.00000
    502       9.5709      0.00000
    503       9.5947      0.00000
    504       9.5976      0.00000
    505       9.6020      0.00000
    506       9.6305      0.00000
    507       9.6583      0.00000
    508       9.6648      0.00000
    509       9.6775      0.00000
    510       9.7163      0.00000
    511       9.7216      0.00000
    512       9.7281      0.00000
    513       9.7399      0.00000
    514       9.7563      0.00000
    515       9.7648      0.00000
    516       9.7750      0.00000
    517       9.7955      0.00000
    518       9.8084      0.00000
    519       9.8205      0.00000
    520       9.8564      0.00000
    521       9.8721      0.00000
    522       9.9043      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4728      2.00000
      2     -36.4711      2.00000
      3     -36.4708      2.00000
      4     -36.4670      2.00000
      5     -36.3916      2.00000
      6     -36.2104      2.00000
      7     -36.1602      2.00000
      8     -36.1300      2.00000
      9     -36.0765      2.00000
     10     -36.0413      2.00000
     11     -36.0035      2.00000
     12     -35.9723      2.00000
     13     -35.9688      2.00000
     14     -35.9688      2.00000
     15     -35.8774      2.00000
     16     -35.8536      2.00000
     17     -35.8509      2.00000
     18     -35.8509      2.00000
     19     -35.7823      2.00000
     20     -35.7680      2.00000
     21     -35.7007      2.00000
     22     -35.6573      2.00000
     23     -35.6546      2.00000
     24     -35.6545      2.00000
     25     -35.4687      2.00000
     26     -35.4655      2.00000
     27     -35.4655      2.00000
     28     -35.0673      2.00000
     29     -35.0589      2.00000
     30     -35.0589      2.00000
     31     -18.7362      2.00000
     32     -18.6668      2.00000
     33     -18.6133      2.00000
     34     -18.5852      2.00000
     35     -18.5098      2.00000
     36     -18.4786      2.00000
     37     -18.4027      2.00000
     38     -18.3210      2.00000
     39     -18.2786      2.00000
     40     -18.2172      2.00000
     41     -18.1795      2.00000
     42     -18.1356      2.00000
     43     -18.1201      2.00000
     44     -18.1012      2.00000
     45     -18.0872      2.00000
     46     -18.0498      2.00000
     47     -17.9614      2.00000
     48     -17.9004      2.00000
     49     -17.8297      2.00000
     50     -17.8132      2.00000
     51     -17.7532      2.00000
     52     -17.6843      2.00000
     53     -17.6623      2.00000
     54     -17.6014      2.00000
     55     -17.5895      2.00000
     56     -17.5780      2.00000
     57     -17.5668      2.00000
     58     -17.5524      2.00000
     59     -17.5177      2.00000
     60     -17.5015      2.00000
     61     -17.4577      2.00000
     62     -17.4518      2.00000
     63     -17.4263      2.00000
     64     -17.4062      2.00000
     65     -17.3754      2.00000
     66     -17.3484      2.00000
     67     -17.3319      2.00000
     68     -17.3179      2.00000
     69     -17.3073      2.00000
     70     -17.2872      2.00000
     71     -17.2746      2.00000
     72     -17.2681      2.00000
     73     -17.2581      2.00000
     74     -17.2419      2.00000
     75     -17.2313      2.00000
     76     -17.2238      2.00000
     77     -17.1873      2.00000
     78     -17.1733      2.00000
     79     -17.1535      2.00000
     80     -17.1456      2.00000
     81     -17.1383      2.00000
     82     -17.1224      2.00000
     83     -17.1142      2.00000
     84     -17.0978      2.00000
     85     -17.0877      2.00000
     86     -17.0790      2.00000
     87     -17.0716      2.00000
     88     -17.0644      2.00000
     89     -17.0584      2.00000
     90     -17.0508      2.00000
     91     -17.0387      2.00000
     92     -17.0225      2.00000
     93     -17.0123      2.00000
     94     -17.0023      2.00000
     95     -16.9875      2.00000
     96     -16.9789      2.00000
     97     -16.9589      2.00000
     98     -16.9499      2.00000
     99     -16.9300      2.00000
    100     -16.9253      2.00000
    101     -16.9081      2.00000
    102     -16.8961      2.00000
    103     -16.8833      2.00000
    104     -16.8786      2.00000
    105     -16.8714      2.00000
    106     -16.8553      2.00000
    107     -16.8462      2.00000
    108     -16.8289      2.00000
    109     -16.8211      2.00000
    110     -16.8028      2.00000
    111     -16.7810      2.00000
    112     -16.7730      2.00000
    113     -16.7625      2.00000
    114     -16.7561      2.00000
    115     -16.7376      2.00000
    116     -16.7193      2.00000
    117     -16.7132      2.00000
    118     -16.7040      2.00000
    119     -16.6809      2.00000
    120     -16.6416      2.00000
    121     -16.6252      2.00000
    122     -16.6000      2.00000
    123     -16.5763      2.00000
    124     -16.5730      2.00000
    125     -16.5519      2.00000
    126     -16.5220      2.00000
    127     -16.4796      2.00000
    128     -16.4291      2.00000
    129     -16.4197      2.00000
    130     -16.3895      2.00000
    131     -16.2950      2.00000
    132     -16.2878      2.00000
    133     -16.2752      2.00000
    134     -16.2685      2.00000
    135     -16.2429      2.00000
    136     -16.1855      2.00000
    137     -16.0759      2.00000
    138     -16.0368      2.00000
    139     -15.8493      2.00000
    140     -15.8294      2.00000
    141     -15.7819      2.00000
    142     -15.7276      2.00000
    143     -15.6904      2.00000
    144     -15.6727      2.00000
    145     -15.6495      2.00000
    146     -15.6272      2.00000
    147     -15.5967      2.00000
    148     -15.5455      2.00000
    149     -15.5240      2.00000
    150     -15.5042      2.00000
    151     -15.4907      2.00000
    152     -15.4598      2.00000
    153     -15.4482      2.00000
    154     -15.4431      2.00000
    155     -15.4222      2.00000
    156     -15.4199      2.00000
    157     -15.4143      2.00000
    158     -15.3986      2.00000
    159     -15.3814      2.00000
    160     -15.3138      2.00000
    161     -15.3004      2.00000
    162     -15.2957      2.00000
    163     -15.2742      2.00000
    164     -15.2547      2.00000
    165     -15.2371      2.00000
    166     -15.2321      2.00000
    167     -15.2068      2.00000
    168     -15.1931      2.00000
    169     -15.1762      2.00000
    170     -15.1643      2.00000
    171     -15.1364      2.00000
    172     -15.1300      2.00000
    173     -15.1140      2.00000
    174     -15.1049      2.00000
    175     -15.0815      2.00000
    176     -15.0609      2.00000
    177     -15.0482      2.00000
    178     -15.0270      2.00000
    179     -15.0173      2.00000
    180     -15.0158      2.00000
    181     -14.9969      2.00000
    182     -14.9736      2.00000
    183     -14.9601      2.00000
    184     -14.9539      2.00000
    185     -14.9454      2.00000
    186     -14.9236      2.00000
    187     -14.9126      2.00000
    188     -14.8800      2.00000
    189     -14.8621      2.00000
    190     -14.8591      2.00000
    191     -14.8335      2.00000
    192     -14.8026      2.00000
    193     -14.7930      2.00000
    194     -14.7768      2.00000
    195     -14.6626      2.00000
    196     -13.8965      2.00000
    197     -10.8760      2.00000
    198      -5.5050      2.00000
    199      -5.4242      2.00000
    200      -5.3539      2.00000
    201      -5.3033      2.00000
    202      -5.2057      2.00000
    203      -5.1812      2.00000
    204      -5.1262      2.00000
    205      -5.0300      2.00000
    206      -5.0105      2.00000
    207      -4.9547      2.00000
    208      -4.8826      2.00000
    209      -4.8554      2.00000
    210      -4.8334      2.00000
    211      -4.7585      2.00000
    212      -4.7352      2.00000
    213      -4.7133      2.00000
    214      -4.6407      2.00000
    215      -4.5795      2.00000
    216      -3.6529      2.00000
    217      -3.5535      2.00000
    218      -3.3877      2.00000
    219      -3.3562      2.00000
    220      -3.3083      2.00000
    221      -3.2560      2.00000
    222      -3.2045      2.00000
    223      -3.1737      2.00000
    224      -3.1672      2.00000
    225      -3.1168      2.00000
    226      -3.1075      2.00000
    227      -3.0810      2.00000
    228      -3.0665      2.00000
    229      -3.0464      2.00000
    230      -3.0093      2.00000
    231      -3.0063      2.00000
    232      -2.9789      2.00000
    233      -2.9694      2.00000
    234      -2.9320      2.00000
    235      -2.9249      2.00000
    236      -2.8965      2.00000
    237      -2.8829      2.00000
    238      -2.8491      2.00000
    239      -2.8140      2.00000
    240      -2.8083      2.00000
    241      -2.7862      2.00000
    242      -2.7841      2.00000
    243      -2.7630      2.00000
    244      -2.7388      2.00000
    245      -2.7359      2.00000
    246      -2.7074      2.00000
    247      -2.6878      2.00000
    248      -2.6473      2.00000
    249      -2.6357      2.00000
    250      -2.6213      2.00000
    251      -2.6124      2.00000
    252      -2.5763      2.00000
    253      -2.5658      2.00000
    254      -2.5608      2.00000
    255      -2.5168      2.00000
    256      -2.4980      2.00000
    257      -2.4791      2.00000
    258      -2.4594      2.00000
    259      -2.4396      2.00000
    260      -2.4237      2.00000
    261      -2.4053      2.00000
    262      -2.3916      2.00000
    263      -2.3512      2.00000
    264      -2.3008      2.00000
    265      -2.2684      2.00000
    266      -2.2586      2.00000
    267      -2.2092      2.00000
    268      -2.2048      2.00000
    269      -2.1421      2.00000
    270      -2.1312      2.00000
    271      -2.1148      2.00000
    272      -1.9822      2.00000
    273      -1.5138      2.00000
    274      -1.3678      2.00000
    275      -1.2788      2.00000
    276      -1.2108      2.00000
    277      -1.1835      2.00000
    278      -1.1657      2.00000
    279      -1.1509      2.00000
    280      -1.0463      2.00000
    281      -1.0031      2.00000
    282      -0.9861      2.00000
    283      -0.9569      2.00000
    284      -0.9355      2.00000
    285      -0.9031      2.00000
    286      -0.8736      2.00000
    287      -0.8502      2.00000
    288      -0.8332      2.00000
    289      -0.8160      2.00000
    290      -0.8044      2.00000
    291      -0.7859      2.00000
    292      -0.7708      2.00000
    293      -0.7593      2.00000
    294      -0.7493      2.00000
    295      -0.7145      2.00000
    296      -0.6991      2.00000
    297      -0.6873      2.00000
    298      -0.6494      2.00000
    299      -0.6383      2.00000
    300      -0.6110      2.00000
    301      -0.5962      2.00000
    302      -0.5735      2.00000
    303      -0.5610      2.00000
    304      -0.5362      2.00000
    305      -0.5239      2.00000
    306      -0.5156      2.00000
    307      -0.4907      2.00000
    308      -0.4758      2.00000
    309      -0.4506      2.00000
    310      -0.4450      2.00000
    311      -0.4297      2.00000
    312      -0.4136      2.00000
    313      -0.4121      2.00000
    314      -0.3800      2.00000
    315      -0.3630      2.00000
    316      -0.3564      2.00000
    317      -0.3394      2.00000
    318      -0.3317      2.00000
    319      -0.3107      2.00000
    320      -0.3076      2.00000
    321      -0.2862      2.00000
    322      -0.2477      2.00000
    323      -0.2397      2.00000
    324      -0.2194      2.00000
    325      -0.2128      2.00000
    326      -0.1955      2.00000
    327      -0.1856      2.00000
    328      -0.1802      2.00000
    329      -0.1506      2.00000
    330      -0.1339      2.00000
    331      -0.1156      2.00000
    332      -0.0922      2.00000
    333      -0.0820      2.00000
    334      -0.0663      2.00000
    335      -0.0513      2.00000
    336      -0.0442      2.00000
    337      -0.0110      2.00000
    338       0.0005      2.00000
    339       0.0346      2.00000
    340       0.0507      2.00000
    341       0.0620      2.00000
    342       0.0928      2.00000
    343       0.1118      2.00000
    344       0.1391      2.00000
    345       0.1774      2.00000
    346       0.1831      2.00000
    347       0.2034      2.00000
    348       0.2224      2.00000
    349       0.2510      2.00000
    350       0.2864      2.00000
    351       0.3176      2.00000
    352       0.3307      2.00000
    353       0.3593      2.00000
    354       0.3869      2.00000
    355       0.4325      2.00000
    356       0.4487      2.00000
    357       0.4635      2.00000
    358       0.4984      2.00000
    359       0.5373      2.00000
    360       0.5969      2.00000
    361       0.6087      2.00000
    362       0.6270      2.00000
    363       0.6357      2.00000
    364       0.6813      2.00000
    365       0.6871      2.00000
    366       0.7271      2.00000
    367       0.7852      2.00000
    368       0.7973      2.00000
    369       0.8302      2.00000
    370       0.8782      2.00000
    371       0.9031      2.00000
    372       0.9476      2.00000
    373       0.9549      2.00000
    374       0.9599      2.00000
    375       0.9808      2.00000
    376       0.9920      2.00000
    377       1.0231      2.00000
    378       1.0350      2.00000
    379       1.0485      2.00000
    380       1.0752      2.00000
    381       1.1266      2.00000
    382       1.1352      2.00000
    383       1.1456      2.00000
    384       1.1561      2.00000
    385       1.1607      2.00000
    386       1.1863      2.00000
    387       1.1948      2.00000
    388       1.2029      2.00000
    389       1.2386      2.00000
    390       1.2616      2.00000
    391       1.2850      2.00000
    392       1.3020      2.00000
    393       1.3177      2.00000
    394       1.3379      2.00000
    395       1.3514      2.00000
    396       1.3672      2.00000
    397       1.3730      2.00000
    398       1.3966      2.00000
    399       1.4124      2.00000
    400       1.4177      2.00000
    401       1.4329      2.00000
    402       1.4499      2.00000
    403       1.4655      2.00000
    404       1.4774      2.00000
    405       1.4824      2.00000
    406       1.5141      2.00000
    407       1.5460      2.00000
    408       1.5599      2.00000
    409       1.5800      2.00000
    410       1.5897      2.00000
    411       1.6092      2.00000
    412       1.6288      2.00000
    413       1.6388      2.00000
    414       1.6600      2.00000
    415       1.6997      2.00000
    416       1.7139      2.00000
    417       1.7261      2.00000
    418       1.7528      2.00000
    419       1.7759      2.00000
    420       1.7788      2.00000
    421       1.8378      2.00000
    422       1.8937      2.00000
    423       1.9486      2.00000
    424       1.9677      2.00000
    425       2.0094      2.00000
    426       2.8738      2.00000
    427       2.9292      2.00000
    428       3.0561      2.00000
    429       6.5140      0.00000
    430       7.7073      0.00000
    431       7.7777      0.00000
    432       7.8808      0.00000
    433       7.9826      0.00000
    434       8.1083      0.00000
    435       8.1239      0.00000
    436       8.1868      0.00000
    437       8.2952      0.00000
    438       8.3300      0.00000
    439       8.3682      0.00000
    440       8.3809      0.00000
    441       8.4140      0.00000
    442       8.4550      0.00000
    443       8.4880      0.00000
    444       8.5272      0.00000
    445       8.5425      0.00000
    446       8.5880      0.00000
    447       8.5960      0.00000
    448       8.6471      0.00000
    449       8.6558      0.00000
    450       8.6658      0.00000
    451       8.7191      0.00000
    452       8.7417      0.00000
    453       8.7695      0.00000
    454       8.7876      0.00000
    455       8.8062      0.00000
    456       8.8122      0.00000
    457       8.8598      0.00000
    458       8.8698      0.00000
    459       8.8729      0.00000
    460       8.9028      0.00000
    461       8.9233      0.00000
    462       8.9361      0.00000
    463       8.9466      0.00000
    464       8.9815      0.00000
    465       9.0041      0.00000
    466       9.0094      0.00000
    467       9.0248      0.00000
    468       9.0514      0.00000
    469       9.0720      0.00000
    470       9.0959      0.00000
    471       9.1276      0.00000
    472       9.1417      0.00000
    473       9.1468      0.00000
    474       9.1622      0.00000
    475       9.1797      0.00000
    476       9.1943      0.00000
    477       9.2042      0.00000
    478       9.2147      0.00000
    479       9.2274      0.00000
    480       9.2415      0.00000
    481       9.2664      0.00000
    482       9.2799      0.00000
    483       9.2854      0.00000
    484       9.3023      0.00000
    485       9.3125      0.00000
    486       9.3245      0.00000
    487       9.3300      0.00000
    488       9.3581      0.00000
    489       9.3752      0.00000
    490       9.4068      0.00000
    491       9.4147      0.00000
    492       9.4377      0.00000
    493       9.4431      0.00000
    494       9.4519      0.00000
    495       9.4801      0.00000
    496       9.4860      0.00000
    497       9.4993      0.00000
    498       9.5091      0.00000
    499       9.5310      0.00000
    500       9.5429      0.00000
    501       9.5558      0.00000
    502       9.5709      0.00000
    503       9.5947      0.00000
    504       9.5976      0.00000
    505       9.6020      0.00000
    506       9.6305      0.00000
    507       9.6582      0.00000
    508       9.6648      0.00000
    509       9.6775      0.00000
    510       9.7162      0.00000
    511       9.7214      0.00000
    512       9.7281      0.00000
    513       9.7401      0.00000
    514       9.7565      0.00000
    515       9.7648      0.00000
    516       9.7753      0.00000
    517       9.7979      0.00000
    518       9.8076      0.00000
    519       9.8201      0.00000
    520       9.8448      0.00000
    521       9.8706      0.00000
    522       9.8856      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4728      2.00000
      2     -36.4711      2.00000
      3     -36.4708      2.00000
      4     -36.4670      2.00000
      5     -36.3916      2.00000
      6     -36.2104      2.00000
      7     -36.1602      2.00000
      8     -36.1300      2.00000
      9     -36.0765      2.00000
     10     -36.0413      2.00000
     11     -36.0035      2.00000
     12     -35.9723      2.00000
     13     -35.9688      2.00000
     14     -35.9688      2.00000
     15     -35.8774      2.00000
     16     -35.8536      2.00000
     17     -35.8509      2.00000
     18     -35.8509      2.00000
     19     -35.7823      2.00000
     20     -35.7680      2.00000
     21     -35.7007      2.00000
     22     -35.6573      2.00000
     23     -35.6546      2.00000
     24     -35.6545      2.00000
     25     -35.4687      2.00000
     26     -35.4655      2.00000
     27     -35.4655      2.00000
     28     -35.0673      2.00000
     29     -35.0589      2.00000
     30     -35.0589      2.00000
     31     -18.7362      2.00000
     32     -18.6668      2.00000
     33     -18.6133      2.00000
     34     -18.5852      2.00000
     35     -18.5098      2.00000
     36     -18.4786      2.00000
     37     -18.4027      2.00000
     38     -18.3210      2.00000
     39     -18.2786      2.00000
     40     -18.2172      2.00000
     41     -18.1795      2.00000
     42     -18.1356      2.00000
     43     -18.1201      2.00000
     44     -18.1012      2.00000
     45     -18.0872      2.00000
     46     -18.0498      2.00000
     47     -17.9614      2.00000
     48     -17.9004      2.00000
     49     -17.8297      2.00000
     50     -17.8132      2.00000
     51     -17.7532      2.00000
     52     -17.6843      2.00000
     53     -17.6623      2.00000
     54     -17.6014      2.00000
     55     -17.5895      2.00000
     56     -17.5780      2.00000
     57     -17.5668      2.00000
     58     -17.5524      2.00000
     59     -17.5177      2.00000
     60     -17.5015      2.00000
     61     -17.4577      2.00000
     62     -17.4518      2.00000
     63     -17.4263      2.00000
     64     -17.4062      2.00000
     65     -17.3754      2.00000
     66     -17.3484      2.00000
     67     -17.3319      2.00000
     68     -17.3179      2.00000
     69     -17.3073      2.00000
     70     -17.2872      2.00000
     71     -17.2746      2.00000
     72     -17.2681      2.00000
     73     -17.2581      2.00000
     74     -17.2419      2.00000
     75     -17.2313      2.00000
     76     -17.2238      2.00000
     77     -17.1873      2.00000
     78     -17.1733      2.00000
     79     -17.1535      2.00000
     80     -17.1456      2.00000
     81     -17.1383      2.00000
     82     -17.1224      2.00000
     83     -17.1142      2.00000
     84     -17.0978      2.00000
     85     -17.0877      2.00000
     86     -17.0790      2.00000
     87     -17.0716      2.00000
     88     -17.0644      2.00000
     89     -17.0584      2.00000
     90     -17.0508      2.00000
     91     -17.0387      2.00000
     92     -17.0225      2.00000
     93     -17.0122      2.00000
     94     -17.0023      2.00000
     95     -16.9875      2.00000
     96     -16.9789      2.00000
     97     -16.9589      2.00000
     98     -16.9499      2.00000
     99     -16.9300      2.00000
    100     -16.9253      2.00000
    101     -16.9081      2.00000
    102     -16.8962      2.00000
    103     -16.8833      2.00000
    104     -16.8786      2.00000
    105     -16.8714      2.00000
    106     -16.8553      2.00000
    107     -16.8462      2.00000
    108     -16.8289      2.00000
    109     -16.8211      2.00000
    110     -16.8028      2.00000
    111     -16.7810      2.00000
    112     -16.7730      2.00000
    113     -16.7625      2.00000
    114     -16.7561      2.00000
    115     -16.7376      2.00000
    116     -16.7193      2.00000
    117     -16.7132      2.00000
    118     -16.7040      2.00000
    119     -16.6809      2.00000
    120     -16.6416      2.00000
    121     -16.6252      2.00000
    122     -16.6000      2.00000
    123     -16.5763      2.00000
    124     -16.5730      2.00000
    125     -16.5519      2.00000
    126     -16.5220      2.00000
    127     -16.4796      2.00000
    128     -16.4291      2.00000
    129     -16.4197      2.00000
    130     -16.3895      2.00000
    131     -16.2950      2.00000
    132     -16.2878      2.00000
    133     -16.2752      2.00000
    134     -16.2685      2.00000
    135     -16.2429      2.00000
    136     -16.1855      2.00000
    137     -16.0759      2.00000
    138     -16.0368      2.00000
    139     -15.8493      2.00000
    140     -15.8294      2.00000
    141     -15.7819      2.00000
    142     -15.7276      2.00000
    143     -15.6904      2.00000
    144     -15.6727      2.00000
    145     -15.6495      2.00000
    146     -15.6272      2.00000
    147     -15.5967      2.00000
    148     -15.5454      2.00000
    149     -15.5240      2.00000
    150     -15.5042      2.00000
    151     -15.4907      2.00000
    152     -15.4598      2.00000
    153     -15.4482      2.00000
    154     -15.4431      2.00000
    155     -15.4222      2.00000
    156     -15.4199      2.00000
    157     -15.4143      2.00000
    158     -15.3986      2.00000
    159     -15.3814      2.00000
    160     -15.3138      2.00000
    161     -15.3004      2.00000
    162     -15.2957      2.00000
    163     -15.2742      2.00000
    164     -15.2547      2.00000
    165     -15.2371      2.00000
    166     -15.2321      2.00000
    167     -15.2068      2.00000
    168     -15.1931      2.00000
    169     -15.1762      2.00000
    170     -15.1643      2.00000
    171     -15.1364      2.00000
    172     -15.1300      2.00000
    173     -15.1140      2.00000
    174     -15.1049      2.00000
    175     -15.0815      2.00000
    176     -15.0609      2.00000
    177     -15.0482      2.00000
    178     -15.0270      2.00000
    179     -15.0173      2.00000
    180     -15.0158      2.00000
    181     -14.9969      2.00000
    182     -14.9736      2.00000
    183     -14.9601      2.00000
    184     -14.9539      2.00000
    185     -14.9454      2.00000
    186     -14.9236      2.00000
    187     -14.9126      2.00000
    188     -14.8800      2.00000
    189     -14.8621      2.00000
    190     -14.8591      2.00000
    191     -14.8335      2.00000
    192     -14.8026      2.00000
    193     -14.7930      2.00000
    194     -14.7768      2.00000
    195     -14.6626      2.00000
    196     -13.8965      2.00000
    197     -10.8760      2.00000
    198      -5.5050      2.00000
    199      -5.4242      2.00000
    200      -5.3539      2.00000
    201      -5.3033      2.00000
    202      -5.2057      2.00000
    203      -5.1812      2.00000
    204      -5.1262      2.00000
    205      -5.0300      2.00000
    206      -5.0105      2.00000
    207      -4.9547      2.00000
    208      -4.8826      2.00000
    209      -4.8554      2.00000
    210      -4.8334      2.00000
    211      -4.7585      2.00000
    212      -4.7352      2.00000
    213      -4.7133      2.00000
    214      -4.6407      2.00000
    215      -4.5795      2.00000
    216      -3.6529      2.00000
    217      -3.5535      2.00000
    218      -3.3877      2.00000
    219      -3.3562      2.00000
    220      -3.3083      2.00000
    221      -3.2560      2.00000
    222      -3.2045      2.00000
    223      -3.1737      2.00000
    224      -3.1672      2.00000
    225      -3.1168      2.00000
    226      -3.1075      2.00000
    227      -3.0810      2.00000
    228      -3.0665      2.00000
    229      -3.0464      2.00000
    230      -3.0093      2.00000
    231      -3.0063      2.00000
    232      -2.9789      2.00000
    233      -2.9694      2.00000
    234      -2.9320      2.00000
    235      -2.9249      2.00000
    236      -2.8965      2.00000
    237      -2.8829      2.00000
    238      -2.8491      2.00000
    239      -2.8140      2.00000
    240      -2.8083      2.00000
    241      -2.7862      2.00000
    242      -2.7841      2.00000
    243      -2.7630      2.00000
    244      -2.7388      2.00000
    245      -2.7359      2.00000
    246      -2.7074      2.00000
    247      -2.6878      2.00000
    248      -2.6473      2.00000
    249      -2.6357      2.00000
    250      -2.6213      2.00000
    251      -2.6124      2.00000
    252      -2.5763      2.00000
    253      -2.5657      2.00000
    254      -2.5608      2.00000
    255      -2.5168      2.00000
    256      -2.4980      2.00000
    257      -2.4791      2.00000
    258      -2.4594      2.00000
    259      -2.4396      2.00000
    260      -2.4237      2.00000
    261      -2.4053      2.00000
    262      -2.3916      2.00000
    263      -2.3512      2.00000
    264      -2.3008      2.00000
    265      -2.2684      2.00000
    266      -2.2586      2.00000
    267      -2.2092      2.00000
    268      -2.2048      2.00000
    269      -2.1421      2.00000
    270      -2.1312      2.00000
    271      -2.1148      2.00000
    272      -1.9822      2.00000
    273      -1.5138      2.00000
    274      -1.3678      2.00000
    275      -1.2788      2.00000
    276      -1.2108      2.00000
    277      -1.1835      2.00000
    278      -1.1657      2.00000
    279      -1.1509      2.00000
    280      -1.0463      2.00000
    281      -1.0031      2.00000
    282      -0.9861      2.00000
    283      -0.9569      2.00000
    284      -0.9355      2.00000
    285      -0.9031      2.00000
    286      -0.8736      2.00000
    287      -0.8502      2.00000
    288      -0.8332      2.00000
    289      -0.8160      2.00000
    290      -0.8044      2.00000
    291      -0.7859      2.00000
    292      -0.7708      2.00000
    293      -0.7593      2.00000
    294      -0.7493      2.00000
    295      -0.7145      2.00000
    296      -0.6991      2.00000
    297      -0.6873      2.00000
    298      -0.6494      2.00000
    299      -0.6383      2.00000
    300      -0.6110      2.00000
    301      -0.5962      2.00000
    302      -0.5735      2.00000
    303      -0.5610      2.00000
    304      -0.5362      2.00000
    305      -0.5239      2.00000
    306      -0.5156      2.00000
    307      -0.4907      2.00000
    308      -0.4758      2.00000
    309      -0.4506      2.00000
    310      -0.4450      2.00000
    311      -0.4297      2.00000
    312      -0.4136      2.00000
    313      -0.4121      2.00000
    314      -0.3800      2.00000
    315      -0.3630      2.00000
    316      -0.3564      2.00000
    317      -0.3394      2.00000
    318      -0.3317      2.00000
    319      -0.3107      2.00000
    320      -0.3076      2.00000
    321      -0.2862      2.00000
    322      -0.2477      2.00000
    323      -0.2397      2.00000
    324      -0.2194      2.00000
    325      -0.2128      2.00000
    326      -0.1955      2.00000
    327      -0.1856      2.00000
    328      -0.1802      2.00000
    329      -0.1506      2.00000
    330      -0.1339      2.00000
    331      -0.1156      2.00000
    332      -0.0922      2.00000
    333      -0.0820      2.00000
    334      -0.0663      2.00000
    335      -0.0513      2.00000
    336      -0.0442      2.00000
    337      -0.0110      2.00000
    338       0.0005      2.00000
    339       0.0346      2.00000
    340       0.0507      2.00000
    341       0.0620      2.00000
    342       0.0928      2.00000
    343       0.1118      2.00000
    344       0.1391      2.00000
    345       0.1774      2.00000
    346       0.1831      2.00000
    347       0.2034      2.00000
    348       0.2224      2.00000
    349       0.2510      2.00000
    350       0.2864      2.00000
    351       0.3176      2.00000
    352       0.3307      2.00000
    353       0.3593      2.00000
    354       0.3869      2.00000
    355       0.4325      2.00000
    356       0.4487      2.00000
    357       0.4635      2.00000
    358       0.4984      2.00000
    359       0.5373      2.00000
    360       0.5969      2.00000
    361       0.6087      2.00000
    362       0.6270      2.00000
    363       0.6357      2.00000
    364       0.6813      2.00000
    365       0.6871      2.00000
    366       0.7271      2.00000
    367       0.7852      2.00000
    368       0.7973      2.00000
    369       0.8302      2.00000
    370       0.8782      2.00000
    371       0.9031      2.00000
    372       0.9476      2.00000
    373       0.9549      2.00000
    374       0.9599      2.00000
    375       0.9808      2.00000
    376       0.9920      2.00000
    377       1.0231      2.00000
    378       1.0350      2.00000
    379       1.0485      2.00000
    380       1.0752      2.00000
    381       1.1266      2.00000
    382       1.1352      2.00000
    383       1.1456      2.00000
    384       1.1561      2.00000
    385       1.1607      2.00000
    386       1.1863      2.00000
    387       1.1948      2.00000
    388       1.2029      2.00000
    389       1.2386      2.00000
    390       1.2616      2.00000
    391       1.2850      2.00000
    392       1.3020      2.00000
    393       1.3177      2.00000
    394       1.3379      2.00000
    395       1.3514      2.00000
    396       1.3672      2.00000
    397       1.3730      2.00000
    398       1.3966      2.00000
    399       1.4124      2.00000
    400       1.4177      2.00000
    401       1.4329      2.00000
    402       1.4499      2.00000
    403       1.4655      2.00000
    404       1.4774      2.00000
    405       1.4824      2.00000
    406       1.5141      2.00000
    407       1.5460      2.00000
    408       1.5599      2.00000
    409       1.5800      2.00000
    410       1.5897      2.00000
    411       1.6092      2.00000
    412       1.6288      2.00000
    413       1.6388      2.00000
    414       1.6600      2.00000
    415       1.6997      2.00000
    416       1.7139      2.00000
    417       1.7261      2.00000
    418       1.7528      2.00000
    419       1.7759      2.00000
    420       1.7788      2.00000
    421       1.8378      2.00000
    422       1.8937      2.00000
    423       1.9486      2.00000
    424       1.9677      2.00000
    425       2.0094      2.00000
    426       2.8738      2.00000
    427       2.9292      2.00000
    428       3.0561      2.00000
    429       6.5140      0.00000
    430       7.7073      0.00000
    431       7.7777      0.00000
    432       7.8808      0.00000
    433       7.9826      0.00000
    434       8.1083      0.00000
    435       8.1239      0.00000
    436       8.1868      0.00000
    437       8.2952      0.00000
    438       8.3300      0.00000
    439       8.3682      0.00000
    440       8.3809      0.00000
    441       8.4140      0.00000
    442       8.4550      0.00000
    443       8.4880      0.00000
    444       8.5272      0.00000
    445       8.5425      0.00000
    446       8.5880      0.00000
    447       8.5960      0.00000
    448       8.6471      0.00000
    449       8.6558      0.00000
    450       8.6658      0.00000
    451       8.7191      0.00000
    452       8.7417      0.00000
    453       8.7695      0.00000
    454       8.7876      0.00000
    455       8.8062      0.00000
    456       8.8122      0.00000
    457       8.8598      0.00000
    458       8.8698      0.00000
    459       8.8729      0.00000
    460       8.9028      0.00000
    461       8.9233      0.00000
    462       8.9361      0.00000
    463       8.9466      0.00000
    464       8.9815      0.00000
    465       9.0041      0.00000
    466       9.0094      0.00000
    467       9.0248      0.00000
    468       9.0514      0.00000
    469       9.0720      0.00000
    470       9.0959      0.00000
    471       9.1276      0.00000
    472       9.1417      0.00000
    473       9.1468      0.00000
    474       9.1622      0.00000
    475       9.1797      0.00000
    476       9.1943      0.00000
    477       9.2042      0.00000
    478       9.2147      0.00000
    479       9.2274      0.00000
    480       9.2415      0.00000
    481       9.2664      0.00000
    482       9.2799      0.00000
    483       9.2854      0.00000
    484       9.3023      0.00000
    485       9.3125      0.00000
    486       9.3245      0.00000
    487       9.3300      0.00000
    488       9.3581      0.00000
    489       9.3752      0.00000
    490       9.4068      0.00000
    491       9.4147      0.00000
    492       9.4377      0.00000
    493       9.4431      0.00000
    494       9.4519      0.00000
    495       9.4801      0.00000
    496       9.4860      0.00000
    497       9.4993      0.00000
    498       9.5091      0.00000
    499       9.5310      0.00000
    500       9.5429      0.00000
    501       9.5559      0.00000
    502       9.5709      0.00000
    503       9.5947      0.00000
    504       9.5976      0.00000
    505       9.6020      0.00000
    506       9.6305      0.00000
    507       9.6583      0.00000
    508       9.6648      0.00000
    509       9.6775      0.00000
    510       9.7163      0.00000
    511       9.7216      0.00000
    512       9.7281      0.00000
    513       9.7400      0.00000
    514       9.7566      0.00000
    515       9.7644      0.00000
    516       9.7753      0.00000
    517       9.7948      0.00000
    518       9.8078      0.00000
    519       9.8226      0.00000
    520       9.8420      0.00000
    521       9.8839      0.00000
    522       9.9011      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
 12.371 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.371  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.560   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.240   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.381  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.289
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.263  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.263  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.27: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16533.17246-16533.16452-15388.20840     0.00023    -0.00032    -0.00093
  Hartree  5748.05643  5748.06105  6348.46164     0.00031    -0.00018    -0.00004
  E(xc)   -4016.81251 -4016.81263 -4012.50049    -0.00012    -0.00000    -0.00000
  Local   -2328.43807 -2328.45363 -4034.47460    -0.00328     0.00044     0.00099
  n-local -2152.98295 -2152.98253 -2165.14556     0.00112    -0.00001    -0.00004
  augment  1155.39281  1155.39501  1157.98025     0.00114     0.00001     0.00000
  Kinetic 14970.16337 14970.16253 14933.09804    -0.00047     0.00002     0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.72694   -42.72828   -45.72269    -0.00108    -0.00004     0.00003
  in kB     -41.78152   -41.78284   -44.71099    -0.00105    -0.00003     0.00003
  external pressure =      -42.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.934E+02 0.271E+01 0.110E+03   -.110E+03 0.702E+01 -.136E+03   0.170E+02 -.973E+01 0.264E+02   -.302E-03 -.227E-03 -.966E-04
   0.825E+02 0.591E+01 0.626E+02   -.998E+02 0.361E+01 -.903E+02   0.173E+02 -.951E+01 0.277E+02   0.169E-03 0.122E-03 0.115E-03
   0.132E+03 0.182E+02 0.135E+03   -.150E+03 -.825E+01 -.161E+03   0.175E+02 -.992E+01 0.263E+02   -.414E-03 -.515E-03 -.492E-03
   -.742E+02 0.240E+01 -.139E+03   0.901E+02 -.130E+02 0.167E+03   -.159E+02 0.106E+02 -.281E+02   -.144E-03 0.877E-04 0.922E-03
   -.152E+03 -.841E+01 -.696E+02   0.169E+03 -.162E+01 0.968E+02   -.175E+02 0.100E+02 -.272E+02   0.223E-04 0.130E-03 -.439E-03
   -.889E+02 -.305E+01 -.885E+02   0.106E+03 -.719E+01 0.116E+03   -.168E+02 0.102E+02 -.278E+02   0.128E-03 0.168E-03 0.397E-03
   -.490E+02 0.795E+02 0.110E+03   0.491E+02 -.991E+02 -.136E+03   -.739E-01 0.196E+02 0.264E+02   0.348E-03 -.149E-03 -.985E-04
   -.464E+02 0.685E+02 0.626E+02   0.468E+02 -.882E+02 -.903E+02   -.418E+00 0.197E+02 0.277E+02   -.191E-03 0.844E-04 0.116E-03
   -.818E+02 0.105E+03 0.135E+03   0.820E+02 -.125E+03 -.161E+03   -.141E+00 0.201E+02 0.263E+02   0.652E-03 -.104E-03 -.491E-03
   0.350E+02 -.655E+02 -.139E+03   -.338E+02 0.845E+02 0.167E+03   -.121E+01 -.191E+02 -.281E+02   -.297E-05 -.166E-03 0.923E-03
   0.832E+02 -.127E+03 -.696E+02   -.832E+02 0.147E+03 0.968E+02   0.514E-01 -.201E+02 -.272E+02   -.124E-03 -.462E-04 -.439E-03
   0.471E+02 -.755E+02 -.885E+02   -.466E+02 0.951E+02 0.116E+03   -.467E+00 -.197E+02 -.278E+02   -.211E-03 0.272E-04 0.397E-03
   -.443E+02 -.822E+02 0.110E+03   0.613E+02 0.921E+02 -.136E+03   -.169E+02 -.985E+01 0.264E+02   -.475E-04 0.374E-03 -.964E-04
   -.361E+02 -.744E+02 0.626E+02   0.530E+02 0.846E+02 -.903E+02   -.169E+02 -.102E+02 0.277E+02   0.213E-04 -.208E-03 0.115E-03
   -.504E+02 -.124E+03 0.135E+03   0.677E+02 0.134E+03 -.161E+03   -.173E+02 -.102E+02 0.263E+02   -.238E-03 0.617E-03 -.492E-03
   0.392E+02 0.630E+02 -.139E+03   -.563E+02 -.715E+02 0.167E+03   0.171E+02 0.849E+01 -.281E+02   0.147E-03 0.798E-04 0.922E-03
   0.686E+02 0.136E+03 -.696E+02   -.861E+02 -.146E+03 0.968E+02   0.174E+02 0.101E+02 -.272E+02   0.101E-03 -.841E-04 -.438E-03
   0.418E+02 0.785E+02 -.885E+02   -.591E+02 -.879E+02 0.116E+03   0.173E+02 0.944E+01 -.278E+02   0.817E-04 -.196E-03 0.398E-03
   -.937E+02 -.348E+01 0.902E+02   0.111E+03 -.597E+01 -.116E+03   -.175E+02 0.945E+01 0.263E+02   0.700E-03 0.478E-03 0.111E-03
   -.151E+03 -.153E+02 0.742E+02   0.170E+03 0.685E+01 -.103E+03   -.189E+02 0.851E+01 0.288E+02   0.918E-03 0.295E-03 -.372E-03
   -.928E+02 -.124E+01 0.132E+03   0.110E+03 -.848E+01 -.158E+03   -.170E+02 0.973E+01 0.265E+02   0.481E-03 0.247E-03 0.393E-03
   0.879E+02 0.295E+01 -.109E+03   -.105E+03 0.717E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   -.162E-03 -.133E-03 -.350E-04
   0.124E+03 0.125E+02 -.133E+03   -.140E+03 -.191E+01 0.158E+03   0.168E+02 -.106E+02 -.250E+02   -.889E-03 -.566E-03 -.341E-03
   0.924E+02 0.715E+01 -.670E+02   -.109E+03 0.271E+01 0.949E+02   0.170E+02 -.986E+01 -.278E+02   -.259E-04 -.241E-04 0.628E-03
   0.499E+02 -.794E+02 0.902E+02   -.504E+02 0.993E+02 -.116E+03   0.564E+00 -.199E+02 0.263E+02   -.764E-03 0.367E-03 0.113E-03
   0.888E+02 -.123E+03 0.742E+02   -.909E+02 0.144E+03 -.103E+03   0.209E+01 -.206E+02 0.288E+02   -.713E-03 0.647E-03 -.372E-03
   0.475E+02 -.797E+02 0.132E+03   -.476E+02 0.994E+02 -.158E+03   0.981E-01 -.196E+02 0.265E+02   -.454E-03 0.294E-03 0.393E-03
   -.465E+02 0.747E+02 -.109E+03   0.462E+02 -.944E+02 0.137E+03   0.330E+00 0.197E+02 -.280E+02   0.197E-03 -.771E-04 -.341E-04
   -.727E+02 0.101E+03 -.133E+03   0.719E+02 -.121E+03 0.158E+03   0.779E+00 0.198E+02 -.250E+02   0.936E-03 -.488E-03 -.340E-03
   -.524E+02 0.765E+02 -.670E+02   0.524E+02 -.961E+02 0.949E+02   0.410E-01 0.197E+02 -.278E+02   0.332E-04 -.125E-04 0.627E-03
   0.438E+02 0.829E+02 0.902E+02   -.608E+02 -.933E+02 -.116E+03   0.169E+02 0.104E+02 0.263E+02   0.643E-04 -.844E-03 0.113E-03
   0.622E+02 0.138E+03 0.742E+02   -.790E+02 -.151E+03 -.103E+03   0.168E+02 0.121E+02 0.288E+02   -.206E-03 -.941E-03 -.373E-03
   0.453E+02 0.810E+02 0.132E+03   -.623E+02 -.909E+02 -.158E+03   0.169E+02 0.990E+01 0.265E+02   -.297E-04 -.539E-03 0.392E-03
   -.414E+02 -.776E+02 -.109E+03   0.586E+02 0.872E+02 0.137E+03   -.172E+02 -.955E+01 -.280E+02   -.338E-04 0.208E-03 -.335E-04
   -.510E+02 -.113E+03 -.133E+03   0.686E+02 0.123E+03 0.158E+03   -.176E+02 -.925E+01 -.250E+02   -.440E-04 0.106E-02 -.340E-03
   -.400E+02 -.836E+02 -.670E+02   0.571E+02 0.934E+02 0.949E+02   -.170E+02 -.979E+01 -.278E+02   -.875E-05 0.360E-04 0.627E-03
   -.630E+02 -.246E+02 0.360E+01   0.887E+02 0.439E+02 -.359E+01   -.256E+02 -.193E+02 -.132E-01   0.490E-04 -.247E-03 -.114E-03
   -.680E+02 -.163E+02 -.429E+02   0.942E+02 0.349E+02 0.427E+02   -.262E+02 -.186E+02 0.191E+00   0.109E-03 -.931E-04 0.156E-03
   -.671E+02 -.191E+02 0.376E+02   0.930E+02 0.383E+02 -.375E+02   -.258E+02 -.192E+02 -.539E-01   -.347E-05 -.157E-03 -.225E-04
   0.632E+02 0.231E+02 -.170E+02   -.891E+02 -.421E+02 0.172E+02   0.258E+02 0.190E+02 -.232E+00   0.312E-03 0.501E-04 0.273E-03
   0.551E+02 0.138E+02 -.797E+00   -.790E+02 -.353E+02 0.661E+00   0.239E+02 0.214E+02 0.137E+00   0.180E-03 0.330E-03 -.587E-03
   0.634E+02 0.249E+02 0.202E+02   -.891E+02 -.442E+02 -.200E+02   0.257E+02 0.193E+02 -.244E+00   0.967E-04 0.231E-03 0.334E-03
   0.528E+02 -.423E+02 0.360E+01   -.823E+02 0.549E+02 -.359E+01   0.295E+02 -.126E+02 -.132E-01   0.191E-03 0.167E-03 -.115E-03
   0.481E+02 -.507E+02 -.429E+02   -.773E+02 0.641E+02 0.427E+02   0.292E+02 -.134E+02 0.191E+00   0.268E-04 0.145E-03 0.155E-03
   0.501E+02 -.486E+02 0.376E+02   -.797E+02 0.614E+02 -.375E+02   0.295E+02 -.128E+02 -.539E-01   0.137E-03 0.761E-04 -.226E-04
   -.516E+02 0.432E+02 -.170E+02   0.810E+02 -.561E+02 0.172E+02   -.294E+02 0.129E+02 -.232E+00   -.199E-03 0.245E-03 0.274E-03
   -.395E+02 0.408E+02 -.796E+00   0.701E+02 -.508E+02 0.660E+00   -.305E+02 0.100E+02 0.137E+00   -.375E-03 -.905E-05 -.585E-03
   -.533E+02 0.425E+02 0.202E+02   0.828E+02 -.551E+02 -.200E+02   -.296E+02 0.126E+02 -.244E+00   -.249E-03 -.314E-04 0.334E-03
   0.102E+02 0.669E+02 0.360E+01   -.634E+01 -.987E+02 -.359E+01   -.389E+01 0.319E+02 -.132E-01   -.239E-03 0.814E-04 -.114E-03
   0.198E+02 0.670E+02 -.429E+02   -.168E+02 -.990E+02 0.427E+02   -.298E+01 0.320E+02 0.191E+00   -.136E-03 -.478E-04 0.156E-03
   0.170E+02 0.677E+02 0.376E+02   -.133E+02 -.997E+02 -.375E+02   -.370E+01 0.320E+02 -.539E-01   -.131E-03 0.804E-04 -.224E-04
   -.116E+02 -.663E+02 -.170E+02   0.806E+01 0.982E+02 0.172E+02   0.352E+01 -.319E+02 -.232E+00   -.111E-03 -.296E-03 0.274E-03
   -.156E+02 -.546E+02 -.797E+00   0.897E+01 0.861E+02 0.661E+00   0.660E+01 -.315E+02 0.137E+00   0.195E-03 -.320E-03 -.586E-03
   -.102E+02 -.674E+02 0.202E+02   0.631E+01 0.993E+02 -.200E+02   0.388E+01 -.319E+02 -.244E+00   0.155E-03 -.201E-03 0.334E-03
   -.856E+02 0.117E+02 0.447E+01   0.114E+03 0.315E+01 -.469E+01   -.283E+02 -.149E+02 0.219E+00   0.297E-03 -.494E-03 -.193E-03
   -.103E+03 0.319E+02 -.376E+02   0.133E+03 -.174E+02 0.371E+02   -.301E+02 -.145E+02 0.505E+00   0.351E-03 -.662E-03 0.760E-03
   -.897E+02 0.188E+02 0.327E+02   0.118E+03 -.379E+01 -.327E+02   -.285E+02 -.150E+02 -.200E-01   0.375E-03 -.652E-03 -.287E-03
   0.871E+02 -.135E+02 -.143E+02   -.116E+03 -.109E+01 0.133E+02   0.287E+02 0.146E+02 0.949E+00   -.111E-03 0.172E-03 -.147E-03
   0.710E+02 0.822E+01 0.711E+00   -.970E+02 -.242E+02 -.133E+01   0.261E+02 0.160E+02 0.617E+00   -.452E-04 0.117E-04 -.912E-03
   0.852E+02 -.108E+02 0.241E+02   -.114E+03 -.415E+01 -.244E+02   0.284E+02 0.149E+02 0.295E+00   -.266E-03 0.384E-03 0.219E-03
   0.327E+02 -.800E+02 0.447E+01   -.597E+02 0.971E+02 -.469E+01   0.270E+02 -.171E+02 0.219E+00   0.279E-03 0.504E-03 -.191E-03
   0.237E+02 -.105E+03 -.376E+02   -.513E+02 0.124E+03 0.371E+02   0.276E+02 -.189E+02 0.505E+00   0.398E-03 0.633E-03 0.760E-03
   0.286E+02 -.871E+02 0.327E+02   -.558E+02 0.104E+03 -.327E+02   0.273E+02 -.172E+02 -.199E-01   0.379E-03 0.648E-03 -.287E-03
   -.318E+02 0.822E+02 -.143E+02   0.589E+02 -.998E+02 0.133E+02   -.270E+02 0.176E+02 0.949E+00   -.910E-04 -.182E-03 -.148E-03
   -.426E+02 0.574E+02 0.709E+00   0.695E+02 -.719E+02 -.133E+01   -.269E+02 0.146E+02 0.616E+00   0.129E-04 -.449E-04 -.912E-03
   -.333E+02 0.792E+02 0.241E+02   0.604E+02 -.963E+02 -.244E+02   -.271E+02 0.171E+02 0.295E+00   -.197E-03 -.425E-03 0.220E-03
   0.529E+02 0.683E+02 0.447E+01   -.543E+02 -.100E+03 -.469E+01   0.131E+01 0.320E+02 0.219E+00   -.575E-03 -.102E-04 -.191E-03
   0.789E+02 0.730E+02 -.376E+02   -.815E+02 -.106E+03 0.371E+02   0.253E+01 0.333E+02 0.505E+00   -.747E-03 0.267E-04 0.759E-03
   0.611E+02 0.683E+02 0.327E+02   -.624E+02 -.101E+03 -.327E+02   0.128E+01 0.322E+02 -.200E-01   -.752E-03 0.613E-06 -.287E-03
   -.553E+02 -.687E+02 -.143E+02   0.570E+02 0.101E+03 0.133E+02   -.172E+01 -.322E+02 0.949E+00   0.203E-03 0.102E-04 -.147E-03
   -.284E+02 -.656E+02 0.709E+00   0.275E+02 0.961E+02 -.133E+01   0.850E+00 -.306E+02 0.616E+00   0.329E-04 0.342E-04 -.910E-03
   -.519E+02 -.684E+02 0.241E+02   0.532E+02 0.100E+03 -.244E+02   -.124E+01 -.320E+02 0.295E+00   0.465E-03 0.415E-04 0.219E-03
   0.174E-03 -.410E-03 0.364E+02   -.264E-03 0.458E-03 -.691E+02   0.904E-04 -.524E-04 0.327E+02   -.150E-05 -.608E-06 -.764E-03
   0.352E-03 0.221E-03 -.952E+02   -.355E-03 -.202E-03 0.956E+02   -.865E-06 -.239E-04 -.414E+00   0.763E-07 0.253E-05 -.473E-03
   -.207E-03 -.356E-03 0.106E+03   0.183E-03 0.307E-03 -.139E+03   0.261E-04 0.512E-04 0.326E+02   -.231E-05 -.298E-06 0.259E-05
   0.408E-03 0.609E-03 0.301E+02   -.408E-03 -.578E-03 -.573E+02   -.121E-05 -.371E-04 0.273E+02   0.227E-06 -.571E-06 0.771E-03
   0.449E-03 0.314E-03 0.516E+02   -.488E-03 -.263E-03 -.843E+02   0.401E-04 -.503E-04 0.327E+02   -.682E-06 -.213E-06 0.155E-03
   0.107E+03 0.477E+02 0.182E+02   -.105E+03 -.485E+02 -.176E+02   -.194E+01 0.779E+00 -.605E+00   -.493E-03 -.790E-03 -.195E-03
   0.105E+03 0.255E+02 -.127E+03   -.105E+03 -.289E+02 0.126E+03   -.259E+00 0.339E+01 0.125E+01   -.896E-03 -.961E-03 0.456E-03
   0.127E+03 0.669E+02 0.100E+03   -.125E+03 -.678E+02 -.997E+02   -.179E+01 0.964E+00 -.617E+00   -.650E-03 -.965E-03 0.169E-03
   -.103E+03 -.389E+02 -.135E+02   0.101E+03 0.400E+02 0.140E+02   0.185E+01 -.113E+01 -.478E+00   0.274E-03 0.719E-03 0.563E-03
   -.152E+03 -.190E+03 -.197E+02   0.149E+03 0.188E+03 0.188E+02   0.318E+01 0.223E+01 0.883E+00   0.395E-04 0.101E-02 -.128E-02
   -.107E+03 -.484E+02 0.479E+02   0.105E+03 0.491E+02 -.473E+02   0.200E+01 -.709E+00 -.585E+00   0.524E-03 0.996E-03 0.646E-03
   -.946E+02 0.684E+02 0.182E+02   0.943E+02 -.663E+02 -.176E+02   0.294E+00 -.207E+01 -.605E+00   0.930E-03 -.307E-04 -.194E-03
   -.745E+02 0.781E+02 -.127E+03   0.773E+02 -.762E+02 0.126E+03   -.280E+01 -.192E+01 0.125E+01   0.128E-02 -.300E-03 0.459E-03
   -.121E+03 0.765E+02 0.100E+03   0.121E+03 -.745E+02 -.997E+02   0.580E-01 -.203E+01 -.617E+00   0.116E-02 -.793E-04 0.171E-03
   0.853E+02 -.701E+02 -.135E+02   -.854E+02 0.679E+02 0.140E+02   0.569E-01 0.217E+01 -.478E+00   -.756E-03 -.124E-03 0.566E-03
   0.241E+03 -.364E+02 -.197E+02   -.237E+03 0.348E+02 0.188E+02   -.352E+01 0.164E+01 0.883E+00   -.891E-03 -.472E-03 -.128E-02
   0.953E+02 -.682E+02 0.479E+02   -.949E+02 0.661E+02 -.473E+02   -.385E+00 0.208E+01 -.585E+00   -.112E-02 -.419E-04 0.647E-03
   -.119E+02 -.116E+03 0.182E+02   0.103E+02 0.115E+03 -.176E+02   0.164E+01 0.129E+01 -.605E+00   -.438E-03 0.821E-03 -.193E-03
   -.304E+02 -.104E+03 -.127E+03   0.273E+02 0.105E+03 0.126E+03   0.306E+01 -.147E+01 0.125E+01   -.378E-03 0.126E-02 0.460E-03
   -.557E+01 -.143E+03 0.100E+03   0.384E+01 0.142E+03 -.997E+02   0.173E+01 0.106E+01 -.617E+00   -.512E-03 0.105E-02 0.170E-03
   0.180E+02 0.109E+03 -.135E+02   -.161E+02 -.108E+03 0.140E+02   -.191E+01 -.103E+01 -.478E+00   0.486E-03 -.597E-03 0.566E-03
   -.889E+02 0.227E+03 -.197E+02   0.885E+02 -.223E+03 0.188E+02   0.342E+00 -.387E+01 0.883E+00   0.852E-03 -.538E-03 -.128E-02
   0.115E+02 0.117E+03 0.479E+02   -.986E+01 -.115E+03 -.473E+02   -.161E+01 -.138E+01 -.585E+00   0.597E-03 -.955E-03 0.647E-03
   0.446E-03 -.137E-04 -.108E+03   -.449E-03 0.916E-05 0.108E+03   -.277E-05 0.278E-05 -.315E+00   -.700E-06 0.189E-05 0.122E-02
   0.838E-03 0.502E-03 0.592E+01   -.817E-03 -.508E-03 -.515E+01   -.212E-04 0.350E-05 -.770E+00   0.253E-05 0.155E-05 -.146E-02
   0.306E-03 0.116E-02 -.211E+02   -.302E-03 -.116E-02 0.218E+02   -.439E-05 -.853E-05 -.693E+00   0.185E-05 0.118E-05 0.225E-03
   -.971E-03 -.101E-02 0.520E+01   0.930E-03 0.994E-03 -.559E+01   0.354E-04 0.204E-04 0.397E+00   -.437E-06 -.197E-05 0.884E-03
   -.588E-03 0.229E-03 0.973E+02   0.583E-03 -.224E-03 -.967E+02   0.945E-05 0.118E-06 -.643E+00   -.594E-06 -.265E-05 -.848E-03
   -.151E-03 -.101E-02 0.814E+02   0.160E-03 0.101E-02 -.810E+02   -.983E-05 0.612E-05 -.424E+00   0.652E-06 -.172E-05 0.292E-03
   -.333E-03 -.114E-02 -.546E+02   0.324E-03 0.113E-02 0.553E+02   0.452E-05 0.128E-04 -.615E+00   0.265E-06 -.112E-06 -.242E-03
   0.706E-03 0.125E-02 -.136E+03   -.691E-03 -.124E-02 0.134E+03   -.179E-04 -.143E-04 0.204E+01   0.130E-05 -.289E-05 -.638E-03
   -.128E-02 -.325E-03 0.317E+01   0.126E-02 0.334E-03 -.245E+01   0.225E-04 -.635E-05 -.721E+00   0.551E-06 -.382E-05 0.720E-03
   0.777E-03 0.760E-03 0.483E+02   -.777E-03 -.767E-03 -.479E+02   -.542E-05 0.208E-06 -.394E+00   0.156E-06 0.220E-05 -.175E-03
   -.131E-03 -.106E-02 -.376E+02   0.137E-03 0.106E-02 0.353E+02   -.842E-05 0.457E-05 0.226E+01   0.571E-06 0.137E-05 -.726E-03
   0.118E-03 0.173E-02 0.111E+03   -.120E-03 -.172E-02 -.111E+03   0.858E-06 -.177E-04 -.254E+00   0.195E-05 0.171E-05 0.619E-03
   0.955E+01 0.407E+02 0.359E+01   -.107E+02 -.399E+02 -.311E+01   0.111E+01 -.753E+00 -.472E+00   -.523E-03 0.393E-04 -.852E-04
   0.131E+02 0.499E+02 -.345E+02   -.133E+02 -.492E+02 0.339E+02   0.255E+00 -.738E+00 0.602E+00   -.467E-03 -.388E-03 0.946E-04
   0.168E+02 0.466E+02 0.305E+02   -.178E+02 -.458E+02 -.302E+02   0.967E+00 -.756E+00 -.295E+00   -.588E-03 -.748E-04 0.386E-04
   -.794E+01 -.413E+02 -.144E+02   0.891E+01 0.404E+02 0.148E+02   -.981E+00 0.832E+00 -.380E+00   0.502E-03 -.160E-03 0.209E-03
   -.394E+02 -.295E+02 0.101E+00   0.418E+02 0.288E+02 -.419E+00   -.236E+01 0.718E+00 0.322E+00   0.394E-03 -.484E-03 -.712E-03
   -.977E+01 -.408E+02 0.197E+02   0.109E+02 0.400E+02 -.193E+02   -.109E+01 0.785E+00 -.420E+00   0.550E-03 -.113E-03 0.357E-03
   -.400E+02 -.121E+02 0.359E+01   0.399E+02 0.107E+02 -.311E+01   0.953E-01 0.134E+01 -.472E+00   0.227E-03 -.473E-03 -.852E-04
   -.498E+02 -.137E+02 -.345E+02   0.493E+02 0.131E+02 0.339E+02   0.512E+00 0.590E+00 0.602E+00   0.571E-03 -.212E-03 0.955E-04
   -.487E+02 -.873E+01 0.305E+02   0.485E+02 0.752E+01 -.302E+02   0.171E+00 0.122E+01 -.295E+00   0.362E-03 -.478E-03 0.396E-04
   0.397E+02 0.138E+02 -.144E+02   -.395E+02 -.125E+02 0.148E+02   -.230E+00 -.127E+01 -.380E+00   -.113E-03 0.514E-03 0.209E-03
   0.453E+02 -.194E+02 0.100E+00   -.458E+02 0.218E+02 -.418E+00   0.559E+00 -.240E+01 0.322E+00   0.222E-03 0.583E-03 -.712E-03
   0.402E+02 0.119E+02 0.197E+02   -.401E+02 -.106E+02 -.193E+02   -.133E+00 -.134E+01 -.420E+00   -.175E-03 0.533E-03 0.357E-03
   0.305E+02 -.286E+02 0.359E+01   -.292E+02 0.292E+02 -.311E+01   -.121E+01 -.588E+00 -.472E+00   0.295E-03 0.435E-03 -.852E-04
   0.367E+02 -.363E+02 -.345E+02   -.360E+02 0.361E+02 0.339E+02   -.767E+00 0.148E+00 0.603E+00   -.102E-03 0.600E-03 0.957E-04
   0.319E+02 -.378E+02 0.305E+02   -.308E+02 0.383E+02 -.302E+02   -.114E+01 -.460E+00 -.295E+00   0.230E-03 0.550E-03 0.375E-04
   -.318E+02 0.275E+02 -.144E+02   0.306E+02 -.279E+02 0.148E+02   0.121E+01 0.434E+00 -.380E+00   -.388E-03 -.355E-03 0.210E-03
   -.585E+01 0.489E+02 0.100E+00   0.405E+01 -.506E+02 -.418E+00   0.180E+01 0.169E+01 0.322E+00   -.616E-03 -.976E-04 -.711E-03
   -.304E+02 0.288E+02 0.197E+02   0.292E+02 -.294E+02 -.193E+02   0.123E+01 0.554E+00 -.420E+00   -.374E-03 -.418E-03 0.358E-03
   0.438E-04 0.132E-03 -.630E+02   -.411E-04 -.141E-03 0.700E+02   -.282E-05 0.807E-05 -.693E+01   0.535E-07 -.391E-07 0.144E-03
   -.255E-04 0.843E-04 -.729E+02   0.350E-04 -.965E-04 0.807E+02   -.983E-05 0.119E-04 -.785E+01   -.959E-07 0.332E-07 0.518E-04
   -.951E-04 -.139E-05 -.759E+02   0.116E-03 -.262E-05 0.837E+02   -.219E-04 0.513E-05 -.783E+01   -.194E-06 -.126E-06 -.923E-05
   -.102E-04 -.135E-03 -.650E+02   0.152E-04 0.149E-03 0.729E+02   -.482E-05 -.145E-04 -.787E+01   -.367E-06 -.792E-07 0.100E-03
 -----------------------------------------------------------------------------------------------
   0.419E-03 0.516E-05 -.931E+02   -.263E-12 -.243E-12 0.213E-12   -.439E-03 0.918E-04 0.931E+02   0.183E-04 -.683E-05 0.149E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85212      0.69434      0.41743         0.003474     -0.000221      0.000932
      2.96543      0.68326      7.32034         0.010181      0.005681     -0.003991
      2.90065      0.70100     14.23373         0.001907     -0.003433      0.001240
      1.85406      7.53781      6.37837        -0.008030     -0.002201      0.002603
      2.08098      7.58805     13.28840        -0.006678     -0.000598      0.003510
      1.89265      7.55854     20.19914        -0.003229     -0.000599      0.001583
      7.52478      2.12284      0.41743        -0.001542      0.003117      0.000927
      7.47772      2.22650      7.32034        -0.010015      0.005961     -0.004013
      7.49476      2.16153     14.23373         0.002024      0.003357      0.001233
     -2.67890      6.10917      6.37837         0.005916     -0.005864      0.002598
     -2.83586      6.28057     13.28840         0.003852     -0.005492      0.003502
     -2.71614      6.13223     20.19914         0.002127     -0.002499      0.001583
      3.95134      5.45523      0.41743        -0.001936     -0.002896      0.000924
      3.88508      5.36265      7.32034        -0.000162     -0.011652     -0.003990
      3.93284      5.40987     14.23373        -0.003908      0.000086      0.001220
      0.82483      2.89784      6.37837         0.002118      0.008053      0.002594
      0.75487      2.67620     13.28840         0.002838      0.006091      0.003480
      0.82349      2.85406     20.19914         0.001124      0.003110      0.001548
      1.93434      7.58953      3.87549         0.004415      0.005275      0.003921
      2.13875      7.62628     10.82546         0.006253      0.004369      0.003162
      1.92759      7.57974     17.69675        -0.001315      0.001213      0.002175
      2.88042      0.70902      2.92105         0.001788      0.000779      0.000412
      2.99741      0.71993      9.84042        -0.004753     -0.004388     -0.002995
      2.90873      0.69921     16.74006         0.006528      0.002855      0.000681
     -2.76382      6.15284      3.87549        -0.006795      0.001179      0.003929
     -2.89784      6.31147     10.82546        -0.006910      0.003220      0.003161
     -2.75197      6.15188     17.69675        -0.000388     -0.001735      0.002164
      7.49792      2.14001      2.92105        -0.001565      0.001153      0.000421
      7.42997      2.23588      9.84042         0.006173     -0.001935     -0.002974
      7.49226      2.16942     16.74007        -0.005756      0.004210      0.000697
      0.82947      2.80245      3.87549         0.002372     -0.006460      0.003931
      0.75910      2.60707     10.82546         0.000678     -0.007569      0.003174
      0.82438      2.81319     17.69675         0.001718      0.000558      0.002201
      3.94990      5.42339      2.92105        -0.000218     -0.001948      0.000411
      3.90085      5.31660      9.84043        -0.001412      0.006329     -0.002984
      3.92725      5.40377     16.74007        -0.000764     -0.007083      0.000695
     -0.84668      4.02755      1.65920         0.001472      0.001309      0.000821
     -0.89488      4.09874      8.60194         0.001946      0.000123     -0.001397
     -0.86321      4.05666     15.47276         0.000991      0.002322      0.001645
      5.62544      4.24495      5.12089         0.002326     -0.005002      0.000832
      5.57603      4.31405     12.05532        -0.000969     -0.003183      0.000848
      5.62154      4.24706     18.94308         0.000454     -0.002396      0.000476
      1.71145      5.52538      1.65920        -0.001852      0.000616      0.000818
      1.67390      5.44805      8.60195        -0.001058      0.001630     -0.001391
      1.69451      5.49652     15.47276        -0.002497     -0.000295      0.001648
      3.06320      2.74930      5.12088         0.003144      0.004536      0.000829
      3.02806      2.67196     12.05531         0.003254      0.000755      0.000851
      3.06332      2.74487     18.94308         0.001857      0.001595      0.000484
     -0.86477      6.99188      1.65920         0.000390     -0.001934      0.000827
     -0.77903      6.99803      8.60195        -0.000869     -0.001769     -0.001400
     -0.83129      6.99164     15.47275         0.001501     -0.002021      0.001655
      5.63958      1.27815      5.12089        -0.005481      0.000449      0.000832
      5.72414      1.28640     12.05532        -0.002271      0.002412      0.000848
      5.64337      1.28048     18.94309        -0.002303      0.000826      0.000470
      5.02120      1.03136      1.64650         0.002514     -0.001003     -0.000643
      5.11761      1.04014      8.56731         0.001316     -0.001231      0.009686
      5.05463      1.03173     15.47688         0.003217     -0.000345     -0.004554
     -0.25853      7.24149      5.06563        -0.001606     -0.001346     -0.006377
     -0.07608      7.23049     12.02157         0.001174     -0.000004     -0.004332
     -0.24459      7.24103     18.92070        -0.002271     -0.000662     -0.003009
      6.14837      3.83280      1.64650        -0.000369      0.002662     -0.000639
      6.09256      3.91192      8.56730         0.000379      0.001760      0.009691
      6.13134      3.86157     15.47687        -0.001318      0.002971     -0.004547
     -1.36598      4.42778      5.06563         0.001950     -0.000714     -0.006382
     -1.44767      4.59128     12.02158        -0.000587      0.001023     -0.004330
     -1.37255      4.44007     18.92070         0.001717     -0.001634     -0.003005
      3.15867      3.40825      1.64650        -0.002108     -0.001625     -0.000640
      3.11806      3.32035      8.56730        -0.001731     -0.000488      0.009700
      3.14227      3.37911     15.47688        -0.001906     -0.002612     -0.004546
      1.62450      4.87555      5.06563        -0.000372      0.002085     -0.006373
      1.52375      4.72305     12.02158        -0.000579     -0.000999     -0.004331
      1.61713      4.86371     18.92070         0.000559      0.002300     -0.003011
      0.00000      0.00000      1.88900        -0.000001     -0.000006     -0.003750
      4.77608      8.27241      8.32860        -0.000004     -0.000003     -0.019940
      4.77608      8.27240     15.83322         0.000000      0.000001      0.000728
      9.55215      0.00000      5.42426        -0.000001     -0.000007      0.003621
      9.55216     -0.00000     19.15443         0.000000     -0.000000     -0.000247
      1.19802      2.07295      1.67971         0.001429      0.000785     -0.000668
      1.13279      1.87770      8.49995         0.002443      0.003603      0.000238
      1.19570      2.02666     15.51854         0.002345      0.000557      0.000562
      3.58862      6.23096      5.14260        -0.000738     -0.000951     -0.000415
      3.49052      5.92953     11.99071         0.000458      0.001130      0.000210
      3.57637      6.19310     18.95776        -0.001084     -0.001579     -0.001123
      7.15793      0.00104      1.67971        -0.001395      0.000849     -0.000671
      7.35963      0.04217      8.49995        -0.004331      0.000315      0.000238
      7.19917      0.02217     15.51854        -0.001662      0.001761      0.000567
     -2.41441      8.26477      5.14260         0.001187     -0.000166     -0.000420
      2.67177      0.05812     11.99071        -0.001205     -0.000176      0.000205
     -2.37549      8.27309     18.95776         0.001906     -0.000153     -0.001117
      5.97229      6.19843      1.67971        -0.000033     -0.001629     -0.000668
      5.83582      6.35254      8.49995         0.001895     -0.003906      0.000240
      5.93337      6.22357     15.51854        -0.000691     -0.002309      0.000562
     -1.17422      2.04909      5.14260        -0.000453      0.001113     -0.000418
      8.16594      2.28476     11.99071         0.000752     -0.000952      0.000202
     -1.20088      2.07863     18.95776        -0.000824      0.001727     -0.001122
      0.00000      5.51494      6.83391        -0.000007     -0.000001     -0.004735
      0.00000      5.51494     13.78485         0.000002     -0.000001     -0.001347
      0.00000      5.51494     20.69492         0.000001      0.000000     -0.002889
      4.77608      2.75746      6.82112        -0.000006      0.000000      0.004851
      4.77607      2.75747     13.77308         0.000003      0.000001     -0.000003
      4.77608      2.75747     20.67999        -0.000001      0.000002      0.000013
      4.77608      2.75747      3.41753        -0.000004     -0.000004     -0.001216
      4.77608      2.75748     10.23097        -0.000002     -0.000004      0.007092
      4.77608      2.75747     17.24777         0.000003     -0.000002     -0.003957
     -0.00000      5.51494      3.38097        -0.000005     -0.000005     -0.002187
     -0.00001      5.51493     10.22247        -0.000002     -0.000003      0.000440
     -0.00000      5.51494     17.21710         0.000002     -0.000002      0.000374
      3.66720      0.25028      1.66788         0.001580      0.000389     -0.000536
      3.77340      0.25521      8.56833         0.001286      0.002680      0.001244
      3.70289      0.24928     15.48850         0.002733      0.000465     -0.001156
      1.09553      8.01813      5.11428        -0.001855      0.001465      0.000657
      1.27196      8.03852     12.03933        -0.000071      0.002878      0.003681
      1.10912      8.02144     18.94487        -0.001713      0.001157     -0.000786
      7.50180      3.05075      1.66788        -0.001135      0.001198     -0.000540
      7.44443      3.14026      8.56833        -0.002918     -0.000189      0.001244
      7.48483      3.08215     15.48850        -0.001749      0.002148     -0.001166
     -2.71560      5.21211      5.11428        -0.000269     -0.002325      0.000672
     -2.82146      5.35469     12.03934        -0.002433     -0.001480      0.003674
     -2.72525      5.22222     18.94486        -0.000182     -0.002115     -0.000781
      3.15923      4.97138      1.66788        -0.000493     -0.001618     -0.000536
      3.11040      4.87694      8.56833         0.001635     -0.002461      0.001220
      3.14052      4.94097     15.48850        -0.000996     -0.002622     -0.001148
      1.62006      3.31458      5.11428         0.002170      0.000853      0.000658
      1.54951      3.15161     12.03933         0.002454     -0.001421      0.003674
      1.61613      3.30116     18.94486         0.001852      0.000884     -0.000781
      9.55215      0.00000      6.43453        -0.000000     -0.000001      0.001733
      4.77608      8.27241     20.13365        -0.000000     -0.000001     -0.001459
      0.00000      0.00000      2.86869        -0.000001      0.000000     -0.005196
     -4.77607      8.27241     16.81256        -0.000000     -0.000002      0.000662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000090     -0.001755


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09729242 eV

  energy  without entropy=     -918.09729242  energy(sigma->0) =     -918.09729242
 
 d Force = 0.4347345E-03[ 0.381E-03, 0.489E-03]  d Energy = 0.4342898E-03 0.445E-06
 d Force =-0.8882799E-01[-0.895E-01,-0.881E-01]  d Ewald  =-0.8882986E-01 0.187E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.72694     -0.00108      0.00003
     -0.00108    -42.72828     -0.00004
      0.00003     -0.00004    -45.72269
  FORCES: max atom, RMS     0.019940    0.005158
  FORCE total and by dimension    0.058589    0.019940
  Stress total and by dimension   75.775076   45.722692
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.662E-04   g(Stress)= 0.000E+00

 retain information from N=  6 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  15.1108
 eigenvalue spectrum of G is 38.6886 38.6886  5.2935  5.2935  1.0499  1.6509


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60731.72 KBytes
  max/ min on nodes  :       5677.41       4739.48

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.90: real time   11.95


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.76
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.84: real time    1.85

 eigenvalue-minimisations  :  4356
 total energy-change (2. order) : 0.8552393E-04  (-0.2227555E-01)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1208464 magnetization 

 Broyden mixing:
  rms(total) = 0.74679E-02    rms(broyden)= 0.74026E-02
  rms(prec ) = 0.76437E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.84475134
  -Hartree energ DENC   =    -17844.85037578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30105204
  PAW double counting   =    101285.29434463  -101278.59212751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.93760884
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09720751 eV

  energy without entropy =     -918.09720751  energy(sigma->0) =     -918.09720751


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




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4637169E-03  (-0.5141086E-03)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1208454 magnetization 

 Broyden mixing:
  rms(total) = 0.37514E-02    rms(broyden)= 0.37354E-02
  rms(prec ) = 0.39762E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8290
  0.8290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.84475134
  -Hartree energ DENC   =    -17844.84024844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30037554
  PAW double counting   =    101285.32376530  -101278.62150514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.94756644
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09767123 eV

  energy without entropy =     -918.09767123  energy(sigma->0) =     -918.09767123


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




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5122
 total energy-change (2. order) : 0.3729523E-04  (-0.1701315E-04)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1208916 magnetization 

 Broyden mixing:
  rms(total) = 0.26350E-02    rms(broyden)= 0.26333E-02
  rms(prec ) = 0.28126E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7079
  1.0304  2.3855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.84475134
  -Hartree energ DENC   =    -17844.84066275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.30002653
  PAW double counting   =    101285.02791836  -101278.32641594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.94600809
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09763394 eV

  energy without entropy =     -918.09763394  energy(sigma->0) =     -918.09763394


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




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4193
 total energy-change (2. order) : 0.8711446E-05  (-0.1923078E-04)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1210565 magnetization 

 Broyden mixing:
  rms(total) = 0.14276E-02    rms(broyden)= 0.14265E-02
  rms(prec ) = 0.15200E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2469
  2.2168  0.9691  0.5547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.84475134
  -Hartree energ DENC   =    -17844.84934479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29911530
  PAW double counting   =    101284.26815005  -101277.56905722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.93399652
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09762523 eV

  energy without entropy =     -918.09762523  energy(sigma->0) =     -918.09762523


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




----------------------------------------- Iteration    8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  4838
 total energy-change (2. order) : 0.6177521E-05  (-0.8270794E-06)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1210443 magnetization 

 Broyden mixing:
  rms(total) = 0.88098E-03    rms(broyden)= 0.88094E-03
  rms(prec ) = 0.93709E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3780
  2.2064  1.1699  1.1699  0.9659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.84475134
  -Hartree energ DENC   =    -17844.85137350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29931658
  PAW double counting   =    101284.36096271  -101277.66175383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.93227895
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09761905 eV

  energy without entropy =     -918.09761905  energy(sigma->0) =     -918.09761905


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




----------------------------------------- Iteration    8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4079
 total energy-change (2. order) : 0.6249466E-06  (-0.2144330E-05)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1209571 magnetization 

 Broyden mixing:
  rms(total) = 0.31662E-03    rms(broyden)= 0.31574E-03
  rms(prec ) = 0.33987E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2980
  2.2707  1.0603  1.0603  1.0494  1.0494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.84475134
  -Hartree energ DENC   =    -17844.85547547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29960533
  PAW double counting   =    101284.47280898  -101277.77353988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.92852533
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09761842 eV

  energy without entropy =     -918.09761842  energy(sigma->0) =     -918.09761842


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




----------------------------------------- Iteration    8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.53: real time    0.53
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  2550
 total energy-change (2. order) : 0.4351605E-06  (-0.1328755E-06)
 number of electron     856.0000011 magnetization 
 augmentation part      122.1209571 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.84475134
  -Hartree energ DENC   =    -17844.85539077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29944714
  PAW double counting   =    101284.44212929  -101277.74295350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.92835810
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09761799 eV

  energy without entropy =     -918.09761799  energy(sigma->0) =     -918.09761799


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4691       2 -71.2892       3 -71.8311       4 -71.2097       5 -71.9484
       6 -71.5576       7 -71.4691       8 -71.2892       9 -71.8311      10 -71.2097
      11 -71.9484      12 -71.5576      13 -71.4691      14 -71.2892      15 -71.8311
      16 -71.2097      17 -71.9484      18 -71.5576      19 -71.2930      20 -71.8528
      21 -71.6489      22 -71.3605      23 -71.4552      24 -71.7458      25 -71.2930
      26 -71.8528      27 -71.6489      28 -71.3605      29 -71.4552      30 -71.7458
      31 -71.2930      32 -71.8528      33 -71.6489      34 -71.3605      35 -71.4552
      36 -71.7458      37 -71.6591      38 -71.5622      39 -72.0212      40 -71.4922
      41 -72.1952      42 -71.8444      43 -71.6591      44 -71.5622      45 -72.0212
      46 -71.4922      47 -72.1952      48 -71.8444      49 -71.6591      50 -71.5622
      51 -72.0212      52 -71.4922      53 -72.1952      54 -71.8444      55 -71.6419
      56 -71.4513      57 -71.9904      58 -71.4540      59 -72.2912      60 -71.8234
      61 -71.6418      62 -71.4513      63 -71.9904      64 -71.4540      65 -72.2912
      66 -71.8234      67 -71.6418      68 -71.4513      69 -71.9904      70 -71.4540
      71 -72.2912      72 -71.8234      73 -71.1077      74 -68.7593      75 -71.4166
      76 -70.4274      77 -71.3112      78 -44.5296      79 -43.9208      80 -44.8421
      81 -44.3434      82 -45.3414      83 -44.7272      84 -44.5296      85 -43.9208
      86 -44.8421      87 -44.3434      88 -45.3414      89 -44.7272      90 -44.5296
      91 -43.9208      92 -44.8421      93 -44.3434      94 -45.3414      95 -44.7272
      96 -44.6650      97 -45.3515      98 -44.9270      99 -44.5812     100 -45.2737
     101 -44.8849     102 -44.7629     103 -44.9586     104 -45.0956     105 -44.6491
     106 -45.0012     107 -45.0401     108 -86.4793     109 -86.3777     110 -86.8366
     111 -86.3096     112 -87.0132     113 -86.6647     114 -86.4793     115 -86.3777
     116 -86.8366     117 -86.3096     118 -87.0132     119 -86.6647     120 -86.4793
     121 -86.3777     122 -86.8366     123 -86.3096     124 -87.0132     125 -86.6647
     126 -34.2548     127 -36.0161     128 -35.8035     129 -36.0762
 
 
 
 E-fermi :   3.2916     XC(G=0):  -9.9342     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4741      2.00000
      2     -36.4719      2.00000
      3     -36.4719      2.00000
      4     -36.4678      2.00000
      5     -36.3904      2.00000
      6     -36.2102      2.00000
      7     -36.1590      2.00000
      8     -36.1305      2.00000
      9     -36.0762      2.00000
     10     -36.0408      2.00000
     11     -36.0028      2.00000
     12     -35.9726      2.00000
     13     -35.9692      2.00000
     14     -35.9691      2.00000
     15     -35.8762      2.00000
     16     -35.8542      2.00000
     17     -35.8516      2.00000
     18     -35.8516      2.00000
     19     -35.7812      2.00000
     20     -35.7665      2.00000
     21     -35.7001      2.00000
     22     -35.6572      2.00000
     23     -35.6545      2.00000
     24     -35.6545      2.00000
     25     -35.4689      2.00000
     26     -35.4657      2.00000
     27     -35.4657      2.00000
     28     -35.0688      2.00000
     29     -35.0604      2.00000
     30     -35.0604      2.00000
     31     -18.6814      2.00000
     32     -18.6814      2.00000
     33     -18.6682      2.00000
     34     -18.5661      2.00000
     35     -18.5054      2.00000
     36     -18.5054      2.00000
     37     -18.3735      2.00000
     38     -18.3112      2.00000
     39     -18.3112      2.00000
     40     -18.1901      2.00000
     41     -18.1784      2.00000
     42     -18.1270      2.00000
     43     -18.1270      2.00000
     44     -18.1030      2.00000
     45     -18.1030      2.00000
     46     -18.0138      2.00000
     47     -17.9329      2.00000
     48     -17.9329      2.00000
     49     -17.8523      2.00000
     50     -17.7710      2.00000
     51     -17.7609      2.00000
     52     -17.7609      2.00000
     53     -17.6723      2.00000
     54     -17.6111      2.00000
     55     -17.6050      2.00000
     56     -17.6050      2.00000
     57     -17.5341      2.00000
     58     -17.5341      2.00000
     59     -17.5155      2.00000
     60     -17.4878      2.00000
     61     -17.4878      2.00000
     62     -17.4475      2.00000
     63     -17.4294      2.00000
     64     -17.3877      2.00000
     65     -17.3877      2.00000
     66     -17.3548      2.00000
     67     -17.3335      2.00000
     68     -17.3250      2.00000
     69     -17.3250      2.00000
     70     -17.2742      2.00000
     71     -17.2742      2.00000
     72     -17.2682      2.00000
     73     -17.2562      2.00000
     74     -17.2562      2.00000
     75     -17.2035      2.00000
     76     -17.2035      2.00000
     77     -17.2012      2.00000
     78     -17.1818      2.00000
     79     -17.1473      2.00000
     80     -17.1473      2.00000
     81     -17.1176      2.00000
     82     -17.1148      2.00000
     83     -17.1148      2.00000
     84     -17.0967      2.00000
     85     -17.0824      2.00000
     86     -17.0824      2.00000
     87     -17.0670      2.00000
     88     -17.0656      2.00000
     89     -17.0656      2.00000
     90     -17.0378      2.00000
     91     -17.0378      2.00000
     92     -17.0224      2.00000
     93     -17.0097      2.00000
     94     -16.9979      2.00000
     95     -16.9979      2.00000
     96     -16.9707      2.00000
     97     -16.9513      2.00000
     98     -16.9513      2.00000
     99     -16.9274      2.00000
    100     -16.9204      2.00000
    101     -16.9204      2.00000
    102     -16.8940      2.00000
    103     -16.8940      2.00000
    104     -16.8686      2.00000
    105     -16.8686      2.00000
    106     -16.8614      2.00000
    107     -16.8162      2.00000
    108     -16.8162      2.00000
    109     -16.8110      2.00000
    110     -16.7863      2.00000
    111     -16.7863      2.00000
    112     -16.7808      2.00000
    113     -16.7639      2.00000
    114     -16.7639      2.00000
    115     -16.7624      2.00000
    116     -16.7316      2.00000
    117     -16.7043      2.00000
    118     -16.7042      2.00000
    119     -16.6619      2.00000
    120     -16.6263      2.00000
    121     -16.6263      2.00000
    122     -16.5902      2.00000
    123     -16.5902      2.00000
    124     -16.5569      2.00000
    125     -16.5535      2.00000
    126     -16.5535      2.00000
    127     -16.4945      2.00000
    128     -16.4095      2.00000
    129     -16.4095      2.00000
    130     -16.3904      2.00000
    131     -16.2891      2.00000
    132     -16.2891      2.00000
    133     -16.2655      2.00000
    134     -16.2547      2.00000
    135     -16.2547      2.00000
    136     -16.2066      2.00000
    137     -16.0736      2.00000
    138     -16.0736      2.00000
    139     -15.8410      2.00000
    140     -15.8267      2.00000
    141     -15.8267      2.00000
    142     -15.7204      2.00000
    143     -15.7204      2.00000
    144     -15.6850      2.00000
    145     -15.6143      2.00000
    146     -15.6092      2.00000
    147     -15.6092      2.00000
    148     -15.5227      2.00000
    149     -15.5227      2.00000
    150     -15.4960      2.00000
    151     -15.4558      2.00000
    152     -15.4494      2.00000
    153     -15.4494      2.00000
    154     -15.4417      2.00000
    155     -15.4323      2.00000
    156     -15.4323      2.00000
    157     -15.4291      2.00000
    158     -15.4002      2.00000
    159     -15.4002      2.00000
    160     -15.3018      2.00000
    161     -15.3018      2.00000
    162     -15.2799      2.00000
    163     -15.2700      2.00000
    164     -15.2442      2.00000
    165     -15.2442      2.00000
    166     -15.2252      2.00000
    167     -15.2134      2.00000
    168     -15.2134      2.00000
    169     -15.1616      2.00000
    170     -15.1616      2.00000
    171     -15.1479      2.00000
    172     -15.1150      2.00000
    173     -15.1150      2.00000
    174     -15.0963      2.00000
    175     -15.0617      2.00000
    176     -15.0617      2.00000
    177     -15.0511      2.00000
    178     -15.0304      2.00000
    179     -15.0304      2.00000
    180     -15.0153      2.00000
    181     -14.9762      2.00000
    182     -14.9762      2.00000
    183     -14.9744      2.00000
    184     -14.9596      2.00000
    185     -14.9281      2.00000
    186     -14.9281      2.00000
    187     -14.9212      2.00000
    188     -14.8766      2.00000
    189     -14.8766      2.00000
    190     -14.8676      2.00000
    191     -14.8245      2.00000
    192     -14.7968      2.00000
    193     -14.7968      2.00000
    194     -14.7949      2.00000
    195     -14.6697      2.00000
    196     -13.9004      2.00000
    197     -10.8797      2.00000
    198      -5.6178      2.00000
    199      -5.3616      2.00000
    200      -5.3391      2.00000
    201      -5.3391      2.00000
    202      -5.1841      2.00000
    203      -5.1705      2.00000
    204      -5.1705      2.00000
    205      -5.0144      2.00000
    206      -4.9990      2.00000
    207      -4.9990      2.00000
    208      -4.9041      2.00000
    209      -4.8185      2.00000
    210      -4.8185      2.00000
    211      -4.7263      2.00000
    212      -4.7263      2.00000
    213      -4.6999      2.00000
    214      -4.6256      2.00000
    215      -4.6256      2.00000
    216      -3.4144      2.00000
    217      -3.4144      2.00000
    218      -3.4042      2.00000
    219      -3.2999      2.00000
    220      -3.2999      2.00000
    221      -3.2898      2.00000
    222      -3.2337      2.00000
    223      -3.1471      2.00000
    224      -3.1351      2.00000
    225      -3.1351      2.00000
    226      -3.0948      2.00000
    227      -3.0287      2.00000
    228      -3.0287      2.00000
    229      -3.0097      2.00000
    230      -2.9833      2.00000
    231      -2.9833      2.00000
    232      -2.9355      2.00000
    233      -2.9355      2.00000
    234      -2.9240      2.00000
    235      -2.8881      2.00000
    236      -2.8759      2.00000
    237      -2.8545      2.00000
    238      -2.8545      2.00000
    239      -2.8413      2.00000
    240      -2.8413      2.00000
    241      -2.7913      2.00000
    242      -2.7831      2.00000
    243      -2.7831      2.00000
    244      -2.7528      2.00000
    245      -2.7288      2.00000
    246      -2.7288      2.00000
    247      -2.6718      2.00000
    248      -2.6705      2.00000
    249      -2.6705      2.00000
    250      -2.6426      2.00000
    251      -2.6045      2.00000
    252      -2.6045      2.00000
    253      -2.6003      2.00000
    254      -2.5173      2.00000
    255      -2.5173      2.00000
    256      -2.5172      2.00000
    257      -2.4827      2.00000
    258      -2.4551      2.00000
    259      -2.4551      2.00000
    260      -2.4334      2.00000
    261      -2.4230      2.00000
    262      -2.4230      2.00000
    263      -2.3631      2.00000
    264      -2.3296      2.00000
    265      -2.3296      2.00000
    266      -2.3027      2.00000
    267      -2.2487      2.00000
    268      -2.2487      2.00000
    269      -2.2197      2.00000
    270      -2.1956      2.00000
    271      -2.1956      2.00000
    272      -1.9940      2.00000
    273      -1.5181      2.00000
    274      -1.4791      2.00000
    275      -1.3238      2.00000
    276      -1.2730      2.00000
    277      -1.2387      2.00000
    278      -1.2387      2.00000
    279      -1.1230      2.00000
    280      -1.0390      2.00000
    281      -1.0390      2.00000
    282      -1.0275      2.00000
    283      -0.9568      2.00000
    284      -0.9263      2.00000
    285      -0.8877      2.00000
    286      -0.8751      2.00000
    287      -0.8751      2.00000
    288      -0.8439      2.00000
    289      -0.8170      2.00000
    290      -0.8170      2.00000
    291      -0.7576      2.00000
    292      -0.7576      2.00000
    293      -0.7450      2.00000
    294      -0.7318      2.00000
    295      -0.7318      2.00000
    296      -0.7010      2.00000
    297      -0.7010      2.00000
    298      -0.6443      2.00000
    299      -0.6172      2.00000
    300      -0.6172      2.00000
    301      -0.6074      2.00000
    302      -0.5851      2.00000
    303      -0.5851      2.00000
    304      -0.5302      2.00000
    305      -0.5199      2.00000
    306      -0.5199      2.00000
    307      -0.5007      2.00000
    308      -0.5007      2.00000
    309      -0.4860      2.00000
    310      -0.4548      2.00000
    311      -0.4078      2.00000
    312      -0.4078      2.00000
    313      -0.3987      2.00000
    314      -0.3612      2.00000
    315      -0.3612      2.00000
    316      -0.3386      2.00000
    317      -0.3386      2.00000
    318      -0.3041      2.00000
    319      -0.3041      2.00000
    320      -0.2697      2.00000
    321      -0.2697      2.00000
    322      -0.2649      2.00000
    323      -0.2373      2.00000
    324      -0.1958      2.00000
    325      -0.1958      2.00000
    326      -0.1729      2.00000
    327      -0.1729      2.00000
    328      -0.1262      2.00000
    329      -0.1262      2.00000
    330      -0.1125      2.00000
    331      -0.0845      2.00000
    332      -0.0845      2.00000
    333      -0.0544      2.00000
    334      -0.0383      2.00000
    335      -0.0383      2.00000
    336      -0.0127      2.00000
    337       0.0255      2.00000
    338       0.0255      2.00000
    339       0.0531      2.00000
    340       0.0678      2.00000
    341       0.0678      2.00000
    342       0.0967      2.00000
    343       0.1670      2.00000
    344       0.1670      2.00000
    345       0.1779      2.00000
    346       0.1966      2.00000
    347       0.1966      2.00000
    348       0.1969      2.00000
    349       0.2080      2.00000
    350       0.2940      2.00000
    351       0.2940      2.00000
    352       0.3333      2.00000
    353       0.3333      2.00000
    354       0.3493      2.00000
    355       0.3606      2.00000
    356       0.4112      2.00000
    357       0.4112      2.00000
    358       0.4931      2.00000
    359       0.4931      2.00000
    360       0.5511      2.00000
    361       0.6371      2.00000
    362       0.6519      2.00000
    363       0.6519      2.00000
    364       0.6810      2.00000
    365       0.6810      2.00000
    366       0.7104      2.00000
    367       0.8090      2.00000
    368       0.8090      2.00000
    369       0.8503      2.00000
    370       0.8503      2.00000
    371       0.9101      2.00000
    372       0.9347      2.00000
    373       0.9347      2.00000
    374       0.9714      2.00000
    375       0.9850      2.00000
    376       0.9850      2.00000
    377       1.0230      2.00000
    378       1.0230      2.00000
    379       1.0242      2.00000
    380       1.0396      2.00000
    381       1.0396      2.00000
    382       1.1136      2.00000
    383       1.1807      2.00000
    384       1.1807      2.00000
    385       1.1833      2.00000
    386       1.2255      2.00000
    387       1.2325      2.00000
    388       1.2325      2.00000
    389       1.2795      2.00000
    390       1.2795      2.00000
    391       1.2898      2.00000
    392       1.3179      2.00000
    393       1.3179      2.00000
    394       1.3673      2.00000
    395       1.3673      2.00000
    396       1.3859      2.00000
    397       1.4021      2.00000
    398       1.4021      2.00000
    399       1.4077      2.00000
    400       1.4325      2.00000
    401       1.4325      2.00000
    402       1.4377      2.00000
    403       1.4781      2.00000
    404       1.4781      2.00000
    405       1.4814      2.00000
    406       1.5141      2.00000
    407       1.5141      2.00000
    408       1.5413      2.00000
    409       1.5835      2.00000
    410       1.5835      2.00000
    411       1.6087      2.00000
    412       1.6087      2.00000
    413       1.6133      2.00000
    414       1.6579      2.00000
    415       1.6811      2.00000
    416       1.6811      2.00000
    417       1.7464      2.00000
    418       1.7464      2.00000
    419       1.7939      2.00000
    420       1.8583      2.00000
    421       1.9187      2.00000
    422       1.9187      2.00000
    423       1.9739      2.00000
    424       2.0050      2.00000
    425       2.0050      2.00000
    426       2.9586      2.00000
    427       2.9586      2.00000
    428       3.0476      2.00000
    429       6.2439      0.00000
    430       7.3088      0.00000
    431       7.8290      0.00000
    432       7.9542      0.00000
    433       7.9798      0.00000
    434       7.9798      0.00000
    435       8.0102      0.00000
    436       8.2481      0.00000
    437       8.3134      0.00000
    438       8.3134      0.00000
    439       8.3541      0.00000
    440       8.4415      0.00000
    441       8.4881      0.00000
    442       8.4937      0.00000
    443       8.4937      0.00000
    444       8.5233      0.00000
    445       8.5603      0.00000
    446       8.5603      0.00000
    447       8.6374      0.00000
    448       8.6374      0.00000
    449       8.6468      0.00000
    450       8.6869      0.00000
    451       8.6870      0.00000
    452       8.7042      0.00000
    453       8.7454      0.00000
    454       8.7454      0.00000
    455       8.7476      0.00000
    456       8.8078      0.00000
    457       8.8078      0.00000
    458       8.8160      0.00000
    459       8.8940      0.00000
    460       8.8940      0.00000
    461       8.9083      0.00000
    462       8.9436      0.00000
    463       8.9436      0.00000
    464       8.9442      0.00000
    465       9.0050      0.00000
    466       9.0050      0.00000
    467       9.0295      0.00000
    468       9.0779      0.00000
    469       9.0779      0.00000
    470       9.1058      0.00000
    471       9.1058      0.00000
    472       9.1738      0.00000
    473       9.1872      0.00000
    474       9.1872      0.00000
    475       9.1994      0.00000
    476       9.2181      0.00000
    477       9.2181      0.00000
    478       9.2415      0.00000
    479       9.2415      0.00000
    480       9.2935      0.00000
    481       9.3014      0.00000
    482       9.3014      0.00000
    483       9.3190      0.00000
    484       9.3277      0.00000
    485       9.3277      0.00000
    486       9.3646      0.00000
    487       9.3646      0.00000
    488       9.3916      0.00000
    489       9.3916      0.00000
    490       9.4274      0.00000
    491       9.4380      0.00000
    492       9.4380      0.00000
    493       9.4610      0.00000
    494       9.4610      0.00000
    495       9.4628      0.00000
    496       9.4954      0.00000
    497       9.4954      0.00000
    498       9.5229      0.00000
    499       9.5557      0.00000
    500       9.5557      0.00000
    501       9.5880      0.00000
    502       9.6113      0.00000
    503       9.6113      0.00000
    504       9.6499      0.00000
    505       9.6500      0.00000
    506       9.6639      0.00000
    507       9.6640      0.00000
    508       9.6676      0.00000
    509       9.7200      0.00000
    510       9.7201      0.00000
    511       9.7457      0.00000
    512       9.7460      0.00000
    513       9.7535      0.00000
    514       9.7747      0.00000
    515       9.7754      0.00000
    516       9.8059      0.00000
    517       9.8243      0.00000
    518       9.8287      0.00000
    519       9.8427      0.00000
    520       9.8654      0.00000
    521       9.8784      0.00000
    522       9.9066      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4738      2.00000
      2     -36.4723      2.00000
      3     -36.4720      2.00000
      4     -36.4676      2.00000
      5     -36.3904      2.00000
      6     -36.2102      2.00000
      7     -36.1590      2.00000
      8     -36.1305      2.00000
      9     -36.0762      2.00000
     10     -36.0408      2.00000
     11     -36.0028      2.00000
     12     -35.9726      2.00000
     13     -35.9691      2.00000
     14     -35.9691      2.00000
     15     -35.8762      2.00000
     16     -35.8542      2.00000
     17     -35.8515      2.00000
     18     -35.8515      2.00000
     19     -35.7812      2.00000
     20     -35.7665      2.00000
     21     -35.7001      2.00000
     22     -35.6573      2.00000
     23     -35.6545      2.00000
     24     -35.6545      2.00000
     25     -35.4689      2.00000
     26     -35.4657      2.00000
     27     -35.4657      2.00000
     28     -35.0688      2.00000
     29     -35.0604      2.00000
     30     -35.0604      2.00000
     31     -18.7366      2.00000
     32     -18.6673      2.00000
     33     -18.6137      2.00000
     34     -18.5853      2.00000
     35     -18.5099      2.00000
     36     -18.4786      2.00000
     37     -18.4024      2.00000
     38     -18.3207      2.00000
     39     -18.2783      2.00000
     40     -18.2165      2.00000
     41     -18.1796      2.00000
     42     -18.1349      2.00000
     43     -18.1201      2.00000
     44     -18.1007      2.00000
     45     -18.0869      2.00000
     46     -18.0489      2.00000
     47     -17.9606      2.00000
     48     -17.8996      2.00000
     49     -17.8303      2.00000
     50     -17.8140      2.00000
     51     -17.7539      2.00000
     52     -17.6848      2.00000
     53     -17.6625      2.00000
     54     -17.6019      2.00000
     55     -17.5898      2.00000
     56     -17.5786      2.00000
     57     -17.5674      2.00000
     58     -17.5530      2.00000
     59     -17.5180      2.00000
     60     -17.5017      2.00000
     61     -17.4577      2.00000
     62     -17.4520      2.00000
     63     -17.4260      2.00000
     64     -17.4063      2.00000
     65     -17.3759      2.00000
     66     -17.3487      2.00000
     67     -17.3317      2.00000
     68     -17.3180      2.00000
     69     -17.3072      2.00000
     70     -17.2874      2.00000
     71     -17.2749      2.00000
     72     -17.2682      2.00000
     73     -17.2577      2.00000
     74     -17.2417      2.00000
     75     -17.2308      2.00000
     76     -17.2234      2.00000
     77     -17.1873      2.00000
     78     -17.1730      2.00000
     79     -17.1536      2.00000
     80     -17.1454      2.00000
     81     -17.1384      2.00000
     82     -17.1223      2.00000
     83     -17.1140      2.00000
     84     -17.0975      2.00000
     85     -17.0876      2.00000
     86     -17.0789      2.00000
     87     -17.0715      2.00000
     88     -17.0639      2.00000
     89     -17.0583      2.00000
     90     -17.0506      2.00000
     91     -17.0387      2.00000
     92     -17.0226      2.00000
     93     -17.0124      2.00000
     94     -17.0023      2.00000
     95     -16.9875      2.00000
     96     -16.9790      2.00000
     97     -16.9588      2.00000
     98     -16.9499      2.00000
     99     -16.9294      2.00000
    100     -16.9253      2.00000
    101     -16.9078      2.00000
    102     -16.8959      2.00000
    103     -16.8829      2.00000
    104     -16.8780      2.00000
    105     -16.8715      2.00000
    106     -16.8549      2.00000
    107     -16.8461      2.00000
    108     -16.8288      2.00000
    109     -16.8204      2.00000
    110     -16.8027      2.00000
    111     -16.7805      2.00000
    112     -16.7726      2.00000
    113     -16.7620      2.00000
    114     -16.7559      2.00000
    115     -16.7372      2.00000
    116     -16.7189      2.00000
    117     -16.7128      2.00000
    118     -16.7039      2.00000
    119     -16.6808      2.00000
    120     -16.6414      2.00000
    121     -16.6252      2.00000
    122     -16.5997      2.00000
    123     -16.5763      2.00000
    124     -16.5729      2.00000
    125     -16.5517      2.00000
    126     -16.5217      2.00000
    127     -16.4796      2.00000
    128     -16.4292      2.00000
    129     -16.4202      2.00000
    130     -16.3902      2.00000
    131     -16.2961      2.00000
    132     -16.2888      2.00000
    133     -16.2760      2.00000
    134     -16.2696      2.00000
    135     -16.2440      2.00000
    136     -16.1865      2.00000
    137     -16.0773      2.00000
    138     -16.0382      2.00000
    139     -15.8499      2.00000
    140     -15.8301      2.00000
    141     -15.7825      2.00000
    142     -15.7279      2.00000
    143     -15.6910      2.00000
    144     -15.6731      2.00000
    145     -15.6495      2.00000
    146     -15.6272      2.00000
    147     -15.5968      2.00000
    148     -15.5454      2.00000
    149     -15.5243      2.00000
    150     -15.5043      2.00000
    151     -15.4907      2.00000
    152     -15.4598      2.00000
    153     -15.4484      2.00000
    154     -15.4431      2.00000
    155     -15.4223      2.00000
    156     -15.4199      2.00000
    157     -15.4142      2.00000
    158     -15.3986      2.00000
    159     -15.3814      2.00000
    160     -15.3135      2.00000
    161     -15.3001      2.00000
    162     -15.2956      2.00000
    163     -15.2740      2.00000
    164     -15.2542      2.00000
    165     -15.2368      2.00000
    166     -15.2316      2.00000
    167     -15.2065      2.00000
    168     -15.1928      2.00000
    169     -15.1758      2.00000
    170     -15.1638      2.00000
    171     -15.1360      2.00000
    172     -15.1296      2.00000
    173     -15.1137      2.00000
    174     -15.1044      2.00000
    175     -15.0811      2.00000
    176     -15.0605      2.00000
    177     -15.0477      2.00000
    178     -15.0267      2.00000
    179     -15.0169      2.00000
    180     -15.0155      2.00000
    181     -14.9971      2.00000
    182     -14.9739      2.00000
    183     -14.9613      2.00000
    184     -14.9538      2.00000
    185     -14.9452      2.00000
    186     -14.9236      2.00000
    187     -14.9125      2.00000
    188     -14.8799      2.00000
    189     -14.8630      2.00000
    190     -14.8590      2.00000
    191     -14.8331      2.00000
    192     -14.8022      2.00000
    193     -14.7925      2.00000
    194     -14.7764      2.00000
    195     -14.6632      2.00000
    196     -13.8946      2.00000
    197     -10.8778      2.00000
    198      -5.5056      2.00000
    199      -5.4245      2.00000
    200      -5.3544      2.00000
    201      -5.3034      2.00000
    202      -5.2057      2.00000
    203      -5.1812      2.00000
    204      -5.1260      2.00000
    205      -5.0297      2.00000
    206      -5.0102      2.00000
    207      -4.9543      2.00000
    208      -4.8824      2.00000
    209      -4.8549      2.00000
    210      -4.8328      2.00000
    211      -4.7583      2.00000
    212      -4.7349      2.00000
    213      -4.7130      2.00000
    214      -4.6399      2.00000
    215      -4.5788      2.00000
    216      -3.6535      2.00000
    217      -3.5536      2.00000
    218      -3.3880      2.00000
    219      -3.3562      2.00000
    220      -3.3087      2.00000
    221      -3.2561      2.00000
    222      -3.2047      2.00000
    223      -3.1736      2.00000
    224      -3.1673      2.00000
    225      -3.1174      2.00000
    226      -3.1076      2.00000
    227      -3.0814      2.00000
    228      -3.0667      2.00000
    229      -3.0464      2.00000
    230      -3.0096      2.00000
    231      -3.0059      2.00000
    232      -2.9789      2.00000
    233      -2.9695      2.00000
    234      -2.9325      2.00000
    235      -2.9251      2.00000
    236      -2.8965      2.00000
    237      -2.8826      2.00000
    238      -2.8491      2.00000
    239      -2.8139      2.00000
    240      -2.8082      2.00000
    241      -2.7860      2.00000
    242      -2.7839      2.00000
    243      -2.7627      2.00000
    244      -2.7386      2.00000
    245      -2.7359      2.00000
    246      -2.7073      2.00000
    247      -2.6874      2.00000
    248      -2.6471      2.00000
    249      -2.6352      2.00000
    250      -2.6210      2.00000
    251      -2.6121      2.00000
    252      -2.5760      2.00000
    253      -2.5655      2.00000
    254      -2.5605      2.00000
    255      -2.5166      2.00000
    256      -2.4981      2.00000
    257      -2.4789      2.00000
    258      -2.4590      2.00000
    259      -2.4394      2.00000
    260      -2.4234      2.00000
    261      -2.4052      2.00000
    262      -2.3912      2.00000
    263      -2.3510      2.00000
    264      -2.3003      2.00000
    265      -2.2677      2.00000
    266      -2.2580      2.00000
    267      -2.2086      2.00000
    268      -2.2042      2.00000
    269      -2.1420      2.00000
    270      -2.1309      2.00000
    271      -2.1141      2.00000
    272      -1.9828      2.00000
    273      -1.5129      2.00000
    274      -1.3683      2.00000
    275      -1.2792      2.00000
    276      -1.2111      2.00000
    277      -1.1837      2.00000
    278      -1.1662      2.00000
    279      -1.1511      2.00000
    280      -1.0462      2.00000
    281      -1.0033      2.00000
    282      -0.9862      2.00000
    283      -0.9570      2.00000
    284      -0.9357      2.00000
    285      -0.9033      2.00000
    286      -0.8733      2.00000
    287      -0.8503      2.00000
    288      -0.8331      2.00000
    289      -0.8161      2.00000
    290      -0.8046      2.00000
    291      -0.7858      2.00000
    292      -0.7708      2.00000
    293      -0.7593      2.00000
    294      -0.7492      2.00000
    295      -0.7145      2.00000
    296      -0.6991      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6383      2.00000
    300      -0.6108      2.00000
    301      -0.5961      2.00000
    302      -0.5733      2.00000
    303      -0.5608      2.00000
    304      -0.5361      2.00000
    305      -0.5238      2.00000
    306      -0.5155      2.00000
    307      -0.4908      2.00000
    308      -0.4757      2.00000
    309      -0.4504      2.00000
    310      -0.4447      2.00000
    311      -0.4296      2.00000
    312      -0.4133      2.00000
    313      -0.4119      2.00000
    314      -0.3799      2.00000
    315      -0.3629      2.00000
    316      -0.3563      2.00000
    317      -0.3392      2.00000
    318      -0.3315      2.00000
    319      -0.3105      2.00000
    320      -0.3075      2.00000
    321      -0.2860      2.00000
    322      -0.2476      2.00000
    323      -0.2395      2.00000
    324      -0.2191      2.00000
    325      -0.2126      2.00000
    326      -0.1954      2.00000
    327      -0.1852      2.00000
    328      -0.1798      2.00000
    329      -0.1504      2.00000
    330      -0.1336      2.00000
    331      -0.1155      2.00000
    332      -0.0920      2.00000
    333      -0.0820      2.00000
    334      -0.0660      2.00000
    335      -0.0511      2.00000
    336      -0.0441      2.00000
    337      -0.0110      2.00000
    338       0.0007      2.00000
    339       0.0347      2.00000
    340       0.0509      2.00000
    341       0.0621      2.00000
    342       0.0930      2.00000
    343       0.1121      2.00000
    344       0.1394      2.00000
    345       0.1776      2.00000
    346       0.1833      2.00000
    347       0.2038      2.00000
    348       0.2227      2.00000
    349       0.2513      2.00000
    350       0.2869      2.00000
    351       0.3181      2.00000
    352       0.3310      2.00000
    353       0.3597      2.00000
    354       0.3874      2.00000
    355       0.4329      2.00000
    356       0.4492      2.00000
    357       0.4637      2.00000
    358       0.4990      2.00000
    359       0.5376      2.00000
    360       0.5971      2.00000
    361       0.6087      2.00000
    362       0.6278      2.00000
    363       0.6353      2.00000
    364       0.6818      2.00000
    365       0.6874      2.00000
    366       0.7264      2.00000
    367       0.7843      2.00000
    368       0.7971      2.00000
    369       0.8296      2.00000
    370       0.8779      2.00000
    371       0.9030      2.00000
    372       0.9474      2.00000
    373       0.9544      2.00000
    374       0.9594      2.00000
    375       0.9810      2.00000
    376       0.9916      2.00000
    377       1.0226      2.00000
    378       1.0348      2.00000
    379       1.0483      2.00000
    380       1.0751      2.00000
    381       1.1266      2.00000
    382       1.1350      2.00000
    383       1.1456      2.00000
    384       1.1559      2.00000
    385       1.1607      2.00000
    386       1.1861      2.00000
    387       1.1950      2.00000
    388       1.2033      2.00000
    389       1.2389      2.00000
    390       1.2616      2.00000
    391       1.2852      2.00000
    392       1.3023      2.00000
    393       1.3181      2.00000
    394       1.3381      2.00000
    395       1.3517      2.00000
    396       1.3674      2.00000
    397       1.3729      2.00000
    398       1.3969      2.00000
    399       1.4129      2.00000
    400       1.4177      2.00000
    401       1.4333      2.00000
    402       1.4502      2.00000
    403       1.4657      2.00000
    404       1.4779      2.00000
    405       1.4829      2.00000
    406       1.5145      2.00000
    407       1.5464      2.00000
    408       1.5603      2.00000
    409       1.5803      2.00000
    410       1.5902      2.00000
    411       1.6099      2.00000
    412       1.6291      2.00000
    413       1.6393      2.00000
    414       1.6602      2.00000
    415       1.7005      2.00000
    416       1.7148      2.00000
    417       1.7265      2.00000
    418       1.7536      2.00000
    419       1.7763      2.00000
    420       1.7791      2.00000
    421       1.8384      2.00000
    422       1.8944      2.00000
    423       1.9488      2.00000
    424       1.9685      2.00000
    425       2.0098      2.00000
    426       2.8727      2.00000
    427       2.9282      2.00000
    428       3.0553      2.00000
    429       6.5124      0.00000
    430       7.7070      0.00000
    431       7.7769      0.00000
    432       7.8802      0.00000
    433       7.9826      0.00000
    434       8.1081      0.00000
    435       8.1229      0.00000
    436       8.1861      0.00000
    437       8.2948      0.00000
    438       8.3301      0.00000
    439       8.3682      0.00000
    440       8.3808      0.00000
    441       8.4138      0.00000
    442       8.4551      0.00000
    443       8.4876      0.00000
    444       8.5273      0.00000
    445       8.5420      0.00000
    446       8.5880      0.00000
    447       8.5959      0.00000
    448       8.6469      0.00000
    449       8.6557      0.00000
    450       8.6656      0.00000
    451       8.7191      0.00000
    452       8.7415      0.00000
    453       8.7697      0.00000
    454       8.7879      0.00000
    455       8.8061      0.00000
    456       8.8121      0.00000
    457       8.8596      0.00000
    458       8.8699      0.00000
    459       8.8728      0.00000
    460       8.9029      0.00000
    461       8.9232      0.00000
    462       8.9361      0.00000
    463       8.9464      0.00000
    464       8.9814      0.00000
    465       9.0041      0.00000
    466       9.0093      0.00000
    467       9.0249      0.00000
    468       9.0514      0.00000
    469       9.0718      0.00000
    470       9.0961      0.00000
    471       9.1275      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1622      0.00000
    475       9.1797      0.00000
    476       9.1944      0.00000
    477       9.2043      0.00000
    478       9.2147      0.00000
    479       9.2274      0.00000
    480       9.2415      0.00000
    481       9.2668      0.00000
    482       9.2801      0.00000
    483       9.2852      0.00000
    484       9.3022      0.00000
    485       9.3124      0.00000
    486       9.3246      0.00000
    487       9.3302      0.00000
    488       9.3583      0.00000
    489       9.3754      0.00000
    490       9.4070      0.00000
    491       9.4146      0.00000
    492       9.4381      0.00000
    493       9.4430      0.00000
    494       9.4519      0.00000
    495       9.4802      0.00000
    496       9.4857      0.00000
    497       9.4996      0.00000
    498       9.5091      0.00000
    499       9.5311      0.00000
    500       9.5431      0.00000
    501       9.5558      0.00000
    502       9.5709      0.00000
    503       9.5949      0.00000
    504       9.5973      0.00000
    505       9.6022      0.00000
    506       9.6306      0.00000
    507       9.6580      0.00000
    508       9.6650      0.00000
    509       9.6777      0.00000
    510       9.7163      0.00000
    511       9.7216      0.00000
    512       9.7277      0.00000
    513       9.7398      0.00000
    514       9.7563      0.00000
    515       9.7645      0.00000
    516       9.7745      0.00000
    517       9.7948      0.00000
    518       9.8078      0.00000
    519       9.8200      0.00000
    520       9.8536      0.00000
    521       9.8711      0.00000
    522       9.9028      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4737      2.00000
      2     -36.4723      2.00000
      3     -36.4720      2.00000
      4     -36.4676      2.00000
      5     -36.3904      2.00000
      6     -36.2102      2.00000
      7     -36.1590      2.00000
      8     -36.1305      2.00000
      9     -36.0762      2.00000
     10     -36.0408      2.00000
     11     -36.0028      2.00000
     12     -35.9726      2.00000
     13     -35.9691      2.00000
     14     -35.9691      2.00000
     15     -35.8762      2.00000
     16     -35.8542      2.00000
     17     -35.8515      2.00000
     18     -35.8515      2.00000
     19     -35.7812      2.00000
     20     -35.7665      2.00000
     21     -35.7001      2.00000
     22     -35.6573      2.00000
     23     -35.6545      2.00000
     24     -35.6545      2.00000
     25     -35.4689      2.00000
     26     -35.4657      2.00000
     27     -35.4657      2.00000
     28     -35.0688      2.00000
     29     -35.0604      2.00000
     30     -35.0604      2.00000
     31     -18.7366      2.00000
     32     -18.6673      2.00000
     33     -18.6137      2.00000
     34     -18.5853      2.00000
     35     -18.5099      2.00000
     36     -18.4786      2.00000
     37     -18.4024      2.00000
     38     -18.3207      2.00000
     39     -18.2783      2.00000
     40     -18.2165      2.00000
     41     -18.1796      2.00000
     42     -18.1349      2.00000
     43     -18.1201      2.00000
     44     -18.1007      2.00000
     45     -18.0869      2.00000
     46     -18.0489      2.00000
     47     -17.9606      2.00000
     48     -17.8996      2.00000
     49     -17.8303      2.00000
     50     -17.8140      2.00000
     51     -17.7539      2.00000
     52     -17.6848      2.00000
     53     -17.6625      2.00000
     54     -17.6019      2.00000
     55     -17.5898      2.00000
     56     -17.5786      2.00000
     57     -17.5674      2.00000
     58     -17.5530      2.00000
     59     -17.5180      2.00000
     60     -17.5017      2.00000
     61     -17.4577      2.00000
     62     -17.4520      2.00000
     63     -17.4260      2.00000
     64     -17.4063      2.00000
     65     -17.3759      2.00000
     66     -17.3487      2.00000
     67     -17.3317      2.00000
     68     -17.3180      2.00000
     69     -17.3072      2.00000
     70     -17.2874      2.00000
     71     -17.2748      2.00000
     72     -17.2682      2.00000
     73     -17.2577      2.00000
     74     -17.2417      2.00000
     75     -17.2308      2.00000
     76     -17.2234      2.00000
     77     -17.1873      2.00000
     78     -17.1730      2.00000
     79     -17.1536      2.00000
     80     -17.1454      2.00000
     81     -17.1384      2.00000
     82     -17.1223      2.00000
     83     -17.1140      2.00000
     84     -17.0975      2.00000
     85     -17.0876      2.00000
     86     -17.0789      2.00000
     87     -17.0715      2.00000
     88     -17.0639      2.00000
     89     -17.0583      2.00000
     90     -17.0506      2.00000
     91     -17.0387      2.00000
     92     -17.0226      2.00000
     93     -17.0124      2.00000
     94     -17.0023      2.00000
     95     -16.9875      2.00000
     96     -16.9790      2.00000
     97     -16.9588      2.00000
     98     -16.9499      2.00000
     99     -16.9294      2.00000
    100     -16.9253      2.00000
    101     -16.9078      2.00000
    102     -16.8959      2.00000
    103     -16.8829      2.00000
    104     -16.8780      2.00000
    105     -16.8715      2.00000
    106     -16.8549      2.00000
    107     -16.8461      2.00000
    108     -16.8288      2.00000
    109     -16.8204      2.00000
    110     -16.8027      2.00000
    111     -16.7805      2.00000
    112     -16.7726      2.00000
    113     -16.7620      2.00000
    114     -16.7559      2.00000
    115     -16.7372      2.00000
    116     -16.7189      2.00000
    117     -16.7128      2.00000
    118     -16.7039      2.00000
    119     -16.6808      2.00000
    120     -16.6414      2.00000
    121     -16.6252      2.00000
    122     -16.5997      2.00000
    123     -16.5763      2.00000
    124     -16.5729      2.00000
    125     -16.5517      2.00000
    126     -16.5217      2.00000
    127     -16.4796      2.00000
    128     -16.4292      2.00000
    129     -16.4202      2.00000
    130     -16.3902      2.00000
    131     -16.2961      2.00000
    132     -16.2888      2.00000
    133     -16.2760      2.00000
    134     -16.2696      2.00000
    135     -16.2440      2.00000
    136     -16.1865      2.00000
    137     -16.0773      2.00000
    138     -16.0382      2.00000
    139     -15.8499      2.00000
    140     -15.8301      2.00000
    141     -15.7825      2.00000
    142     -15.7279      2.00000
    143     -15.6910      2.00000
    144     -15.6731      2.00000
    145     -15.6495      2.00000
    146     -15.6272      2.00000
    147     -15.5968      2.00000
    148     -15.5454      2.00000
    149     -15.5243      2.00000
    150     -15.5043      2.00000
    151     -15.4907      2.00000
    152     -15.4598      2.00000
    153     -15.4484      2.00000
    154     -15.4431      2.00000
    155     -15.4223      2.00000
    156     -15.4199      2.00000
    157     -15.4142      2.00000
    158     -15.3986      2.00000
    159     -15.3814      2.00000
    160     -15.3135      2.00000
    161     -15.3001      2.00000
    162     -15.2956      2.00000
    163     -15.2740      2.00000
    164     -15.2542      2.00000
    165     -15.2368      2.00000
    166     -15.2316      2.00000
    167     -15.2065      2.00000
    168     -15.1928      2.00000
    169     -15.1758      2.00000
    170     -15.1638      2.00000
    171     -15.1360      2.00000
    172     -15.1296      2.00000
    173     -15.1137      2.00000
    174     -15.1044      2.00000
    175     -15.0811      2.00000
    176     -15.0605      2.00000
    177     -15.0477      2.00000
    178     -15.0267      2.00000
    179     -15.0169      2.00000
    180     -15.0155      2.00000
    181     -14.9971      2.00000
    182     -14.9739      2.00000
    183     -14.9613      2.00000
    184     -14.9538      2.00000
    185     -14.9452      2.00000
    186     -14.9236      2.00000
    187     -14.9125      2.00000
    188     -14.8799      2.00000
    189     -14.8630      2.00000
    190     -14.8590      2.00000
    191     -14.8331      2.00000
    192     -14.8022      2.00000
    193     -14.7925      2.00000
    194     -14.7764      2.00000
    195     -14.6632      2.00000
    196     -13.8946      2.00000
    197     -10.8778      2.00000
    198      -5.5056      2.00000
    199      -5.4245      2.00000
    200      -5.3544      2.00000
    201      -5.3034      2.00000
    202      -5.2057      2.00000
    203      -5.1812      2.00000
    204      -5.1260      2.00000
    205      -5.0297      2.00000
    206      -5.0102      2.00000
    207      -4.9543      2.00000
    208      -4.8824      2.00000
    209      -4.8549      2.00000
    210      -4.8328      2.00000
    211      -4.7583      2.00000
    212      -4.7349      2.00000
    213      -4.7130      2.00000
    214      -4.6399      2.00000
    215      -4.5788      2.00000
    216      -3.6535      2.00000
    217      -3.5536      2.00000
    218      -3.3880      2.00000
    219      -3.3562      2.00000
    220      -3.3087      2.00000
    221      -3.2561      2.00000
    222      -3.2047      2.00000
    223      -3.1736      2.00000
    224      -3.1673      2.00000
    225      -3.1174      2.00000
    226      -3.1076      2.00000
    227      -3.0814      2.00000
    228      -3.0667      2.00000
    229      -3.0464      2.00000
    230      -3.0096      2.00000
    231      -3.0059      2.00000
    232      -2.9789      2.00000
    233      -2.9695      2.00000
    234      -2.9325      2.00000
    235      -2.9251      2.00000
    236      -2.8965      2.00000
    237      -2.8826      2.00000
    238      -2.8491      2.00000
    239      -2.8139      2.00000
    240      -2.8082      2.00000
    241      -2.7860      2.00000
    242      -2.7839      2.00000
    243      -2.7627      2.00000
    244      -2.7386      2.00000
    245      -2.7359      2.00000
    246      -2.7073      2.00000
    247      -2.6874      2.00000
    248      -2.6471      2.00000
    249      -2.6352      2.00000
    250      -2.6210      2.00000
    251      -2.6121      2.00000
    252      -2.5760      2.00000
    253      -2.5655      2.00000
    254      -2.5605      2.00000
    255      -2.5166      2.00000
    256      -2.4981      2.00000
    257      -2.4789      2.00000
    258      -2.4590      2.00000
    259      -2.4394      2.00000
    260      -2.4234      2.00000
    261      -2.4052      2.00000
    262      -2.3912      2.00000
    263      -2.3510      2.00000
    264      -2.3003      2.00000
    265      -2.2677      2.00000
    266      -2.2580      2.00000
    267      -2.2086      2.00000
    268      -2.2042      2.00000
    269      -2.1420      2.00000
    270      -2.1309      2.00000
    271      -2.1141      2.00000
    272      -1.9828      2.00000
    273      -1.5129      2.00000
    274      -1.3683      2.00000
    275      -1.2792      2.00000
    276      -1.2111      2.00000
    277      -1.1837      2.00000
    278      -1.1662      2.00000
    279      -1.1511      2.00000
    280      -1.0462      2.00000
    281      -1.0033      2.00000
    282      -0.9862      2.00000
    283      -0.9570      2.00000
    284      -0.9357      2.00000
    285      -0.9033      2.00000
    286      -0.8733      2.00000
    287      -0.8503      2.00000
    288      -0.8331      2.00000
    289      -0.8161      2.00000
    290      -0.8046      2.00000
    291      -0.7858      2.00000
    292      -0.7708      2.00000
    293      -0.7593      2.00000
    294      -0.7492      2.00000
    295      -0.7145      2.00000
    296      -0.6991      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6383      2.00000
    300      -0.6108      2.00000
    301      -0.5961      2.00000
    302      -0.5733      2.00000
    303      -0.5608      2.00000
    304      -0.5361      2.00000
    305      -0.5238      2.00000
    306      -0.5155      2.00000
    307      -0.4908      2.00000
    308      -0.4757      2.00000
    309      -0.4504      2.00000
    310      -0.4447      2.00000
    311      -0.4296      2.00000
    312      -0.4133      2.00000
    313      -0.4119      2.00000
    314      -0.3799      2.00000
    315      -0.3629      2.00000
    316      -0.3563      2.00000
    317      -0.3392      2.00000
    318      -0.3315      2.00000
    319      -0.3105      2.00000
    320      -0.3075      2.00000
    321      -0.2860      2.00000
    322      -0.2476      2.00000
    323      -0.2395      2.00000
    324      -0.2191      2.00000
    325      -0.2126      2.00000
    326      -0.1954      2.00000
    327      -0.1852      2.00000
    328      -0.1798      2.00000
    329      -0.1504      2.00000
    330      -0.1336      2.00000
    331      -0.1155      2.00000
    332      -0.0920      2.00000
    333      -0.0820      2.00000
    334      -0.0660      2.00000
    335      -0.0511      2.00000
    336      -0.0441      2.00000
    337      -0.0110      2.00000
    338       0.0007      2.00000
    339       0.0347      2.00000
    340       0.0509      2.00000
    341       0.0621      2.00000
    342       0.0930      2.00000
    343       0.1121      2.00000
    344       0.1394      2.00000
    345       0.1776      2.00000
    346       0.1833      2.00000
    347       0.2038      2.00000
    348       0.2227      2.00000
    349       0.2513      2.00000
    350       0.2869      2.00000
    351       0.3181      2.00000
    352       0.3310      2.00000
    353       0.3597      2.00000
    354       0.3874      2.00000
    355       0.4329      2.00000
    356       0.4492      2.00000
    357       0.4637      2.00000
    358       0.4990      2.00000
    359       0.5376      2.00000
    360       0.5971      2.00000
    361       0.6087      2.00000
    362       0.6278      2.00000
    363       0.6353      2.00000
    364       0.6818      2.00000
    365       0.6874      2.00000
    366       0.7264      2.00000
    367       0.7843      2.00000
    368       0.7971      2.00000
    369       0.8296      2.00000
    370       0.8779      2.00000
    371       0.9030      2.00000
    372       0.9474      2.00000
    373       0.9544      2.00000
    374       0.9594      2.00000
    375       0.9810      2.00000
    376       0.9916      2.00000
    377       1.0226      2.00000
    378       1.0348      2.00000
    379       1.0483      2.00000
    380       1.0751      2.00000
    381       1.1266      2.00000
    382       1.1350      2.00000
    383       1.1456      2.00000
    384       1.1559      2.00000
    385       1.1607      2.00000
    386       1.1861      2.00000
    387       1.1950      2.00000
    388       1.2033      2.00000
    389       1.2389      2.00000
    390       1.2616      2.00000
    391       1.2852      2.00000
    392       1.3023      2.00000
    393       1.3181      2.00000
    394       1.3381      2.00000
    395       1.3517      2.00000
    396       1.3674      2.00000
    397       1.3729      2.00000
    398       1.3969      2.00000
    399       1.4129      2.00000
    400       1.4177      2.00000
    401       1.4333      2.00000
    402       1.4502      2.00000
    403       1.4657      2.00000
    404       1.4779      2.00000
    405       1.4829      2.00000
    406       1.5145      2.00000
    407       1.5464      2.00000
    408       1.5603      2.00000
    409       1.5803      2.00000
    410       1.5902      2.00000
    411       1.6099      2.00000
    412       1.6291      2.00000
    413       1.6393      2.00000
    414       1.6602      2.00000
    415       1.7005      2.00000
    416       1.7148      2.00000
    417       1.7265      2.00000
    418       1.7536      2.00000
    419       1.7763      2.00000
    420       1.7791      2.00000
    421       1.8384      2.00000
    422       1.8944      2.00000
    423       1.9488      2.00000
    424       1.9685      2.00000
    425       2.0098      2.00000
    426       2.8727      2.00000
    427       2.9282      2.00000
    428       3.0553      2.00000
    429       6.5124      0.00000
    430       7.7070      0.00000
    431       7.7769      0.00000
    432       7.8802      0.00000
    433       7.9826      0.00000
    434       8.1081      0.00000
    435       8.1229      0.00000
    436       8.1861      0.00000
    437       8.2948      0.00000
    438       8.3301      0.00000
    439       8.3682      0.00000
    440       8.3808      0.00000
    441       8.4138      0.00000
    442       8.4551      0.00000
    443       8.4876      0.00000
    444       8.5273      0.00000
    445       8.5420      0.00000
    446       8.5880      0.00000
    447       8.5959      0.00000
    448       8.6469      0.00000
    449       8.6557      0.00000
    450       8.6656      0.00000
    451       8.7191      0.00000
    452       8.7415      0.00000
    453       8.7697      0.00000
    454       8.7879      0.00000
    455       8.8061      0.00000
    456       8.8121      0.00000
    457       8.8596      0.00000
    458       8.8699      0.00000
    459       8.8728      0.00000
    460       8.9029      0.00000
    461       8.9232      0.00000
    462       8.9361      0.00000
    463       8.9464      0.00000
    464       8.9814      0.00000
    465       9.0041      0.00000
    466       9.0093      0.00000
    467       9.0249      0.00000
    468       9.0514      0.00000
    469       9.0718      0.00000
    470       9.0961      0.00000
    471       9.1275      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1622      0.00000
    475       9.1797      0.00000
    476       9.1944      0.00000
    477       9.2043      0.00000
    478       9.2147      0.00000
    479       9.2274      0.00000
    480       9.2415      0.00000
    481       9.2668      0.00000
    482       9.2801      0.00000
    483       9.2852      0.00000
    484       9.3022      0.00000
    485       9.3124      0.00000
    486       9.3246      0.00000
    487       9.3302      0.00000
    488       9.3583      0.00000
    489       9.3754      0.00000
    490       9.4070      0.00000
    491       9.4146      0.00000
    492       9.4381      0.00000
    493       9.4430      0.00000
    494       9.4519      0.00000
    495       9.4802      0.00000
    496       9.4857      0.00000
    497       9.4996      0.00000
    498       9.5091      0.00000
    499       9.5311      0.00000
    500       9.5431      0.00000
    501       9.5558      0.00000
    502       9.5709      0.00000
    503       9.5949      0.00000
    504       9.5973      0.00000
    505       9.6022      0.00000
    506       9.6306      0.00000
    507       9.6580      0.00000
    508       9.6650      0.00000
    509       9.6777      0.00000
    510       9.7161      0.00000
    511       9.7215      0.00000
    512       9.7277      0.00000
    513       9.7399      0.00000
    514       9.7564      0.00000
    515       9.7645      0.00000
    516       9.7747      0.00000
    517       9.7964      0.00000
    518       9.8072      0.00000
    519       9.8196      0.00000
    520       9.8434      0.00000
    521       9.8692      0.00000
    522       9.8846      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4738      2.00000
      2     -36.4723      2.00000
      3     -36.4720      2.00000
      4     -36.4676      2.00000
      5     -36.3904      2.00000
      6     -36.2102      2.00000
      7     -36.1590      2.00000
      8     -36.1305      2.00000
      9     -36.0762      2.00000
     10     -36.0408      2.00000
     11     -36.0028      2.00000
     12     -35.9726      2.00000
     13     -35.9691      2.00000
     14     -35.9691      2.00000
     15     -35.8762      2.00000
     16     -35.8542      2.00000
     17     -35.8515      2.00000
     18     -35.8515      2.00000
     19     -35.7812      2.00000
     20     -35.7665      2.00000
     21     -35.7001      2.00000
     22     -35.6573      2.00000
     23     -35.6545      2.00000
     24     -35.6545      2.00000
     25     -35.4689      2.00000
     26     -35.4657      2.00000
     27     -35.4657      2.00000
     28     -35.0688      2.00000
     29     -35.0604      2.00000
     30     -35.0604      2.00000
     31     -18.7366      2.00000
     32     -18.6673      2.00000
     33     -18.6137      2.00000
     34     -18.5853      2.00000
     35     -18.5099      2.00000
     36     -18.4786      2.00000
     37     -18.4024      2.00000
     38     -18.3207      2.00000
     39     -18.2783      2.00000
     40     -18.2165      2.00000
     41     -18.1796      2.00000
     42     -18.1349      2.00000
     43     -18.1201      2.00000
     44     -18.1007      2.00000
     45     -18.0869      2.00000
     46     -18.0489      2.00000
     47     -17.9606      2.00000
     48     -17.8996      2.00000
     49     -17.8303      2.00000
     50     -17.8140      2.00000
     51     -17.7539      2.00000
     52     -17.6848      2.00000
     53     -17.6625      2.00000
     54     -17.6019      2.00000
     55     -17.5898      2.00000
     56     -17.5786      2.00000
     57     -17.5674      2.00000
     58     -17.5530      2.00000
     59     -17.5180      2.00000
     60     -17.5017      2.00000
     61     -17.4577      2.00000
     62     -17.4520      2.00000
     63     -17.4260      2.00000
     64     -17.4063      2.00000
     65     -17.3759      2.00000
     66     -17.3487      2.00000
     67     -17.3317      2.00000
     68     -17.3180      2.00000
     69     -17.3072      2.00000
     70     -17.2874      2.00000
     71     -17.2748      2.00000
     72     -17.2682      2.00000
     73     -17.2577      2.00000
     74     -17.2417      2.00000
     75     -17.2308      2.00000
     76     -17.2234      2.00000
     77     -17.1873      2.00000
     78     -17.1730      2.00000
     79     -17.1536      2.00000
     80     -17.1454      2.00000
     81     -17.1384      2.00000
     82     -17.1223      2.00000
     83     -17.1140      2.00000
     84     -17.0975      2.00000
     85     -17.0876      2.00000
     86     -17.0789      2.00000
     87     -17.0715      2.00000
     88     -17.0639      2.00000
     89     -17.0583      2.00000
     90     -17.0506      2.00000
     91     -17.0387      2.00000
     92     -17.0226      2.00000
     93     -17.0124      2.00000
     94     -17.0023      2.00000
     95     -16.9875      2.00000
     96     -16.9790      2.00000
     97     -16.9588      2.00000
     98     -16.9499      2.00000
     99     -16.9294      2.00000
    100     -16.9253      2.00000
    101     -16.9078      2.00000
    102     -16.8959      2.00000
    103     -16.8829      2.00000
    104     -16.8780      2.00000
    105     -16.8715      2.00000
    106     -16.8549      2.00000
    107     -16.8461      2.00000
    108     -16.8288      2.00000
    109     -16.8204      2.00000
    110     -16.8027      2.00000
    111     -16.7805      2.00000
    112     -16.7726      2.00000
    113     -16.7620      2.00000
    114     -16.7559      2.00000
    115     -16.7372      2.00000
    116     -16.7189      2.00000
    117     -16.7128      2.00000
    118     -16.7039      2.00000
    119     -16.6808      2.00000
    120     -16.6414      2.00000
    121     -16.6252      2.00000
    122     -16.5997      2.00000
    123     -16.5763      2.00000
    124     -16.5729      2.00000
    125     -16.5517      2.00000
    126     -16.5217      2.00000
    127     -16.4796      2.00000
    128     -16.4292      2.00000
    129     -16.4202      2.00000
    130     -16.3902      2.00000
    131     -16.2961      2.00000
    132     -16.2888      2.00000
    133     -16.2760      2.00000
    134     -16.2696      2.00000
    135     -16.2440      2.00000
    136     -16.1865      2.00000
    137     -16.0773      2.00000
    138     -16.0382      2.00000
    139     -15.8499      2.00000
    140     -15.8301      2.00000
    141     -15.7825      2.00000
    142     -15.7279      2.00000
    143     -15.6910      2.00000
    144     -15.6731      2.00000
    145     -15.6495      2.00000
    146     -15.6272      2.00000
    147     -15.5968      2.00000
    148     -15.5454      2.00000
    149     -15.5243      2.00000
    150     -15.5043      2.00000
    151     -15.4907      2.00000
    152     -15.4598      2.00000
    153     -15.4483      2.00000
    154     -15.4431      2.00000
    155     -15.4223      2.00000
    156     -15.4199      2.00000
    157     -15.4142      2.00000
    158     -15.3986      2.00000
    159     -15.3814      2.00000
    160     -15.3135      2.00000
    161     -15.3001      2.00000
    162     -15.2956      2.00000
    163     -15.2740      2.00000
    164     -15.2542      2.00000
    165     -15.2368      2.00000
    166     -15.2316      2.00000
    167     -15.2065      2.00000
    168     -15.1928      2.00000
    169     -15.1758      2.00000
    170     -15.1638      2.00000
    171     -15.1360      2.00000
    172     -15.1296      2.00000
    173     -15.1137      2.00000
    174     -15.1044      2.00000
    175     -15.0811      2.00000
    176     -15.0605      2.00000
    177     -15.0477      2.00000
    178     -15.0267      2.00000
    179     -15.0169      2.00000
    180     -15.0155      2.00000
    181     -14.9971      2.00000
    182     -14.9739      2.00000
    183     -14.9613      2.00000
    184     -14.9538      2.00000
    185     -14.9452      2.00000
    186     -14.9236      2.00000
    187     -14.9125      2.00000
    188     -14.8799      2.00000
    189     -14.8630      2.00000
    190     -14.8590      2.00000
    191     -14.8331      2.00000
    192     -14.8022      2.00000
    193     -14.7925      2.00000
    194     -14.7764      2.00000
    195     -14.6632      2.00000
    196     -13.8946      2.00000
    197     -10.8778      2.00000
    198      -5.5056      2.00000
    199      -5.4245      2.00000
    200      -5.3544      2.00000
    201      -5.3034      2.00000
    202      -5.2057      2.00000
    203      -5.1812      2.00000
    204      -5.1260      2.00000
    205      -5.0297      2.00000
    206      -5.0102      2.00000
    207      -4.9543      2.00000
    208      -4.8824      2.00000
    209      -4.8549      2.00000
    210      -4.8328      2.00000
    211      -4.7583      2.00000
    212      -4.7349      2.00000
    213      -4.7130      2.00000
    214      -4.6399      2.00000
    215      -4.5788      2.00000
    216      -3.6535      2.00000
    217      -3.5536      2.00000
    218      -3.3880      2.00000
    219      -3.3562      2.00000
    220      -3.3087      2.00000
    221      -3.2561      2.00000
    222      -3.2047      2.00000
    223      -3.1736      2.00000
    224      -3.1673      2.00000
    225      -3.1174      2.00000
    226      -3.1076      2.00000
    227      -3.0814      2.00000
    228      -3.0667      2.00000
    229      -3.0464      2.00000
    230      -3.0096      2.00000
    231      -3.0059      2.00000
    232      -2.9789      2.00000
    233      -2.9695      2.00000
    234      -2.9325      2.00000
    235      -2.9251      2.00000
    236      -2.8965      2.00000
    237      -2.8826      2.00000
    238      -2.8491      2.00000
    239      -2.8139      2.00000
    240      -2.8082      2.00000
    241      -2.7860      2.00000
    242      -2.7839      2.00000
    243      -2.7627      2.00000
    244      -2.7386      2.00000
    245      -2.7359      2.00000
    246      -2.7073      2.00000
    247      -2.6874      2.00000
    248      -2.6471      2.00000
    249      -2.6352      2.00000
    250      -2.6210      2.00000
    251      -2.6121      2.00000
    252      -2.5760      2.00000
    253      -2.5655      2.00000
    254      -2.5605      2.00000
    255      -2.5166      2.00000
    256      -2.4981      2.00000
    257      -2.4789      2.00000
    258      -2.4590      2.00000
    259      -2.4394      2.00000
    260      -2.4234      2.00000
    261      -2.4052      2.00000
    262      -2.3912      2.00000
    263      -2.3510      2.00000
    264      -2.3003      2.00000
    265      -2.2677      2.00000
    266      -2.2580      2.00000
    267      -2.2086      2.00000
    268      -2.2042      2.00000
    269      -2.1420      2.00000
    270      -2.1309      2.00000
    271      -2.1141      2.00000
    272      -1.9828      2.00000
    273      -1.5129      2.00000
    274      -1.3683      2.00000
    275      -1.2792      2.00000
    276      -1.2111      2.00000
    277      -1.1837      2.00000
    278      -1.1662      2.00000
    279      -1.1511      2.00000
    280      -1.0462      2.00000
    281      -1.0033      2.00000
    282      -0.9862      2.00000
    283      -0.9570      2.00000
    284      -0.9357      2.00000
    285      -0.9033      2.00000
    286      -0.8733      2.00000
    287      -0.8503      2.00000
    288      -0.8331      2.00000
    289      -0.8161      2.00000
    290      -0.8046      2.00000
    291      -0.7858      2.00000
    292      -0.7708      2.00000
    293      -0.7593      2.00000
    294      -0.7492      2.00000
    295      -0.7145      2.00000
    296      -0.6991      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6383      2.00000
    300      -0.6108      2.00000
    301      -0.5961      2.00000
    302      -0.5733      2.00000
    303      -0.5608      2.00000
    304      -0.5361      2.00000
    305      -0.5238      2.00000
    306      -0.5155      2.00000
    307      -0.4908      2.00000
    308      -0.4756      2.00000
    309      -0.4504      2.00000
    310      -0.4447      2.00000
    311      -0.4296      2.00000
    312      -0.4133      2.00000
    313      -0.4119      2.00000
    314      -0.3799      2.00000
    315      -0.3629      2.00000
    316      -0.3563      2.00000
    317      -0.3392      2.00000
    318      -0.3315      2.00000
    319      -0.3105      2.00000
    320      -0.3075      2.00000
    321      -0.2860      2.00000
    322      -0.2476      2.00000
    323      -0.2395      2.00000
    324      -0.2191      2.00000
    325      -0.2126      2.00000
    326      -0.1954      2.00000
    327      -0.1852      2.00000
    328      -0.1798      2.00000
    329      -0.1504      2.00000
    330      -0.1336      2.00000
    331      -0.1155      2.00000
    332      -0.0920      2.00000
    333      -0.0820      2.00000
    334      -0.0660      2.00000
    335      -0.0511      2.00000
    336      -0.0441      2.00000
    337      -0.0110      2.00000
    338       0.0007      2.00000
    339       0.0347      2.00000
    340       0.0509      2.00000
    341       0.0621      2.00000
    342       0.0930      2.00000
    343       0.1121      2.00000
    344       0.1394      2.00000
    345       0.1776      2.00000
    346       0.1833      2.00000
    347       0.2038      2.00000
    348       0.2227      2.00000
    349       0.2513      2.00000
    350       0.2869      2.00000
    351       0.3181      2.00000
    352       0.3310      2.00000
    353       0.3597      2.00000
    354       0.3874      2.00000
    355       0.4329      2.00000
    356       0.4492      2.00000
    357       0.4637      2.00000
    358       0.4990      2.00000
    359       0.5376      2.00000
    360       0.5971      2.00000
    361       0.6087      2.00000
    362       0.6278      2.00000
    363       0.6353      2.00000
    364       0.6818      2.00000
    365       0.6874      2.00000
    366       0.7264      2.00000
    367       0.7843      2.00000
    368       0.7971      2.00000
    369       0.8296      2.00000
    370       0.8779      2.00000
    371       0.9030      2.00000
    372       0.9474      2.00000
    373       0.9544      2.00000
    374       0.9594      2.00000
    375       0.9810      2.00000
    376       0.9916      2.00000
    377       1.0226      2.00000
    378       1.0348      2.00000
    379       1.0483      2.00000
    380       1.0751      2.00000
    381       1.1266      2.00000
    382       1.1350      2.00000
    383       1.1456      2.00000
    384       1.1559      2.00000
    385       1.1607      2.00000
    386       1.1861      2.00000
    387       1.1950      2.00000
    388       1.2033      2.00000
    389       1.2389      2.00000
    390       1.2616      2.00000
    391       1.2852      2.00000
    392       1.3023      2.00000
    393       1.3181      2.00000
    394       1.3381      2.00000
    395       1.3517      2.00000
    396       1.3674      2.00000
    397       1.3729      2.00000
    398       1.3969      2.00000
    399       1.4129      2.00000
    400       1.4177      2.00000
    401       1.4333      2.00000
    402       1.4502      2.00000
    403       1.4657      2.00000
    404       1.4779      2.00000
    405       1.4829      2.00000
    406       1.5145      2.00000
    407       1.5464      2.00000
    408       1.5603      2.00000
    409       1.5803      2.00000
    410       1.5902      2.00000
    411       1.6099      2.00000
    412       1.6291      2.00000
    413       1.6393      2.00000
    414       1.6602      2.00000
    415       1.7005      2.00000
    416       1.7148      2.00000
    417       1.7265      2.00000
    418       1.7536      2.00000
    419       1.7763      2.00000
    420       1.7791      2.00000
    421       1.8384      2.00000
    422       1.8944      2.00000
    423       1.9488      2.00000
    424       1.9685      2.00000
    425       2.0098      2.00000
    426       2.8727      2.00000
    427       2.9282      2.00000
    428       3.0553      2.00000
    429       6.5124      0.00000
    430       7.7070      0.00000
    431       7.7769      0.00000
    432       7.8802      0.00000
    433       7.9826      0.00000
    434       8.1081      0.00000
    435       8.1229      0.00000
    436       8.1861      0.00000
    437       8.2948      0.00000
    438       8.3301      0.00000
    439       8.3682      0.00000
    440       8.3808      0.00000
    441       8.4138      0.00000
    442       8.4551      0.00000
    443       8.4876      0.00000
    444       8.5273      0.00000
    445       8.5420      0.00000
    446       8.5880      0.00000
    447       8.5959      0.00000
    448       8.6469      0.00000
    449       8.6557      0.00000
    450       8.6656      0.00000
    451       8.7191      0.00000
    452       8.7415      0.00000
    453       8.7697      0.00000
    454       8.7879      0.00000
    455       8.8061      0.00000
    456       8.8121      0.00000
    457       8.8596      0.00000
    458       8.8699      0.00000
    459       8.8728      0.00000
    460       8.9029      0.00000
    461       8.9232      0.00000
    462       8.9361      0.00000
    463       8.9464      0.00000
    464       8.9814      0.00000
    465       9.0041      0.00000
    466       9.0093      0.00000
    467       9.0249      0.00000
    468       9.0514      0.00000
    469       9.0718      0.00000
    470       9.0962      0.00000
    471       9.1275      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1622      0.00000
    475       9.1797      0.00000
    476       9.1944      0.00000
    477       9.2043      0.00000
    478       9.2147      0.00000
    479       9.2274      0.00000
    480       9.2415      0.00000
    481       9.2668      0.00000
    482       9.2801      0.00000
    483       9.2852      0.00000
    484       9.3022      0.00000
    485       9.3124      0.00000
    486       9.3246      0.00000
    487       9.3302      0.00000
    488       9.3583      0.00000
    489       9.3754      0.00000
    490       9.4070      0.00000
    491       9.4146      0.00000
    492       9.4381      0.00000
    493       9.4430      0.00000
    494       9.4519      0.00000
    495       9.4802      0.00000
    496       9.4857      0.00000
    497       9.4996      0.00000
    498       9.5091      0.00000
    499       9.5311      0.00000
    500       9.5431      0.00000
    501       9.5558      0.00000
    502       9.5709      0.00000
    503       9.5949      0.00000
    504       9.5973      0.00000
    505       9.6022      0.00000
    506       9.6306      0.00000
    507       9.6580      0.00000
    508       9.6650      0.00000
    509       9.6777      0.00000
    510       9.7162      0.00000
    511       9.7215      0.00000
    512       9.7277      0.00000
    513       9.7399      0.00000
    514       9.7564      0.00000
    515       9.7642      0.00000
    516       9.7747      0.00000
    517       9.7941      0.00000
    518       9.8072      0.00000
    519       9.8211      0.00000
    520       9.8410      0.00000
    521       9.8822      0.00000
    522       9.8960      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
 12.371 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.371  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.559   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.240   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.381  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.289
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.263  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.263  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.05: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.27: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16533.45751-16533.45065-15387.39499     0.00110    -0.00106    -0.00112
  Hartree  5747.74028  5747.74431  6349.38339     0.00096    -0.00063    -0.00016
  E(xc)   -4016.80875 -4016.80888 -4012.49781    -0.00012    -0.00000    -0.00000
  Local   -2327.84021 -2327.85411 -4036.21616    -0.00481     0.00162     0.00129
  n-local -2152.97206 -2152.97159 -2165.13690     0.00112    -0.00001    -0.00002
  augment  1155.39643  1155.39864  1157.98337     0.00111     0.00001     0.00000
  Kinetic 14970.11803 14970.11720 14933.10877    -0.00043     0.00004     0.00005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.75735   -42.75865   -45.70389    -0.00106    -0.00002     0.00004
  in kB     -41.81126   -41.81253   -44.69260    -0.00103    -0.00002     0.00004
  external pressure =      -42.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.935E+02 0.272E+01 0.110E+03   -.110E+03 0.701E+01 -.136E+03   0.170E+02 -.973E+01 0.264E+02   -.268E-03 -.156E-03 -.306E-03
   0.826E+02 0.594E+01 0.626E+02   -.998E+02 0.359E+01 -.903E+02   0.173E+02 -.952E+01 0.277E+02   0.168E-03 0.146E-03 0.319E-03
   0.132E+03 0.182E+02 0.135E+03   -.150E+03 -.829E+01 -.161E+03   0.175E+02 -.991E+01 0.263E+02   -.397E-03 -.411E-03 -.362E-03
   -.743E+02 0.246E+01 -.139E+03   0.901E+02 -.130E+02 0.167E+03   -.159E+02 0.106E+02 -.281E+02   -.102E-03 0.571E-04 0.873E-03
   -.152E+03 -.831E+01 -.695E+02   0.169E+03 -.173E+01 0.967E+02   -.175E+02 0.100E+02 -.272E+02   0.754E-04 0.965E-04 -.238E-03
   -.890E+02 -.304E+01 -.885E+02   0.106E+03 -.721E+01 0.116E+03   -.168E+02 0.103E+02 -.278E+02   0.180E-03 0.136E-03 0.827E-04
   -.491E+02 0.796E+02 0.110E+03   0.492E+02 -.992E+02 -.136E+03   -.728E-01 0.196E+02 0.264E+02   0.270E-03 -.153E-03 -.307E-03
   -.464E+02 0.685E+02 0.626E+02   0.468E+02 -.883E+02 -.903E+02   -.396E+00 0.197E+02 0.277E+02   -.208E-03 0.713E-04 0.318E-03
   -.819E+02 0.105E+03 0.135E+03   0.821E+02 -.126E+03 -.161E+03   -.147E+00 0.201E+02 0.263E+02   0.555E-03 -.138E-03 -.361E-03
   0.350E+02 -.655E+02 -.139E+03   -.338E+02 0.846E+02 0.167E+03   -.122E+01 -.191E+02 -.281E+02   0.142E-05 -.115E-03 0.873E-03
   0.831E+02 -.127E+03 -.695E+02   -.832E+02 0.147E+03 0.967E+02   0.367E-01 -.201E+02 -.272E+02   -.121E-03 0.182E-04 -.239E-03
   0.471E+02 -.755E+02 -.885E+02   -.467E+02 0.952E+02 0.116E+03   -.473E+00 -.197E+02 -.278E+02   -.207E-03 0.891E-04 0.843E-04
   -.444E+02 -.823E+02 0.110E+03   0.613E+02 0.922E+02 -.136E+03   -.169E+02 -.985E+01 0.264E+02   -.356E-05 0.309E-03 -.306E-03
   -.361E+02 -.745E+02 0.626E+02   0.530E+02 0.847E+02 -.903E+02   -.169E+02 -.102E+02 0.277E+02   0.407E-04 -.218E-03 0.318E-03
   -.504E+02 -.124E+03 0.135E+03   0.677E+02 0.134E+03 -.161E+03   -.173E+02 -.102E+02 0.263E+02   -.158E-03 0.550E-03 -.362E-03
   0.393E+02 0.631E+02 -.139E+03   -.564E+02 -.715E+02 0.167E+03   0.171E+02 0.847E+01 -.281E+02   0.100E-03 0.582E-04 0.872E-03
   0.687E+02 0.136E+03 -.695E+02   -.861E+02 -.146E+03 0.967E+02   0.174E+02 0.101E+02 -.272E+02   0.448E-04 -.114E-03 -.239E-03
   0.419E+02 0.786E+02 -.885E+02   -.591E+02 -.880E+02 0.116E+03   0.173E+02 0.943E+01 -.278E+02   0.278E-04 -.225E-03 0.833E-04
   -.938E+02 -.349E+01 0.901E+02   0.111E+03 -.594E+01 -.116E+03   -.175E+02 0.944E+01 0.263E+02   0.586E-03 0.406E-03 -.599E-04
   -.151E+03 -.153E+02 0.742E+02   0.170E+03 0.683E+01 -.103E+03   -.189E+02 0.850E+01 0.288E+02   0.786E-03 0.218E-03 0.411E-04
   -.929E+02 -.125E+01 0.132E+03   0.110E+03 -.848E+01 -.158E+03   -.170E+02 0.973E+01 0.265E+02   0.452E-03 0.228E-03 0.989E-04
   0.880E+02 0.297E+01 -.109E+03   -.105E+03 0.716E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   -.165E-03 -.619E-04 -.230E-03
   0.124E+03 0.126E+02 -.133E+03   -.141E+03 -.201E+01 0.158E+03   0.168E+02 -.106E+02 -.250E+02   -.725E-03 -.476E-03 0.788E-04
   0.925E+02 0.716E+01 -.670E+02   -.109E+03 0.272E+01 0.949E+02   0.170E+02 -.987E+01 -.278E+02   -.104E-03 0.123E-04 0.289E-03
   0.499E+02 -.795E+02 0.901E+02   -.505E+02 0.994E+02 -.116E+03   0.584E+00 -.199E+02 0.263E+02   -.643E-03 0.304E-03 -.584E-04
   0.888E+02 -.123E+03 0.742E+02   -.909E+02 0.144E+03 -.103E+03   0.210E+01 -.206E+02 0.288E+02   -.579E-03 0.573E-03 0.398E-04
   0.475E+02 -.799E+02 0.132E+03   -.476E+02 0.995E+02 -.158E+03   0.998E-01 -.196E+02 0.265E+02   -.422E-03 0.279E-03 0.983E-04
   -.466E+02 0.748E+02 -.109E+03   0.462E+02 -.944E+02 0.137E+03   0.335E+00 0.197E+02 -.280E+02   0.136E-03 -.112E-03 -.229E-03
   -.728E+02 0.101E+03 -.133E+03   0.721E+02 -.121E+03 0.158E+03   0.763E+00 0.199E+02 -.250E+02   0.775E-03 -.391E-03 0.799E-04
   -.524E+02 0.765E+02 -.670E+02   0.524E+02 -.962E+02 0.949E+02   0.571E-01 0.196E+02 -.278E+02   0.418E-04 -.976E-04 0.289E-03
   0.439E+02 0.830E+02 0.901E+02   -.608E+02 -.935E+02 -.116E+03   0.169E+02 0.105E+02 0.263E+02   0.582E-04 -.710E-03 -.582E-04
   0.623E+02 0.138E+03 0.742E+02   -.791E+02 -.151E+03 -.103E+03   0.168E+02 0.121E+02 0.288E+02   -.206E-03 -.788E-03 0.417E-04
   0.454E+02 0.811E+02 0.132E+03   -.623E+02 -.910E+02 -.158E+03   0.169E+02 0.990E+01 0.265E+02   -.308E-04 -.505E-03 0.992E-04
   -.414E+02 -.777E+02 -.109E+03   0.586E+02 0.873E+02 0.137E+03   -.172E+02 -.954E+01 -.280E+02   0.281E-04 0.174E-03 -.229E-03
   -.510E+02 -.114E+03 -.133E+03   0.686E+02 0.123E+03 0.158E+03   -.176E+02 -.927E+01 -.250E+02   -.499E-04 0.868E-03 0.797E-04
   -.400E+02 -.837E+02 -.670E+02   0.571E+02 0.935E+02 0.949E+02   -.170E+02 -.978E+01 -.278E+02   0.617E-04 0.850E-04 0.289E-03
   -.630E+02 -.245E+02 0.358E+01   0.887E+02 0.438E+02 -.356E+01   -.256E+02 -.193E+02 -.127E-01   0.446E-04 -.219E-03 -.324E-03
   -.680E+02 -.163E+02 -.429E+02   0.942E+02 0.349E+02 0.427E+02   -.262E+02 -.186E+02 0.199E+00   0.107E-03 -.990E-04 0.481E-03
   -.671E+02 -.190E+02 0.376E+02   0.930E+02 0.382E+02 -.375E+02   -.259E+02 -.192E+02 -.581E-01   -.200E-05 -.163E-03 -.138E-03
   0.632E+02 0.230E+02 -.170E+02   -.890E+02 -.420E+02 0.172E+02   0.258E+02 0.190E+02 -.233E+00   0.235E-03 0.272E-04 0.211E-03
   0.551E+02 0.137E+02 -.738E+00   -.790E+02 -.352E+02 0.600E+00   0.239E+02 0.214E+02 0.139E+00   0.149E-03 0.271E-03 -.197E-03
   0.634E+02 0.248E+02 0.202E+02   -.891E+02 -.441E+02 -.199E+02   0.257E+02 0.193E+02 -.243E+00   0.659E-04 0.197E-03 0.302E-04
   0.527E+02 -.424E+02 0.358E+01   -.822E+02 0.549E+02 -.356E+01   0.295E+02 -.126E+02 -.127E-01   0.168E-03 0.147E-03 -.325E-03
   0.481E+02 -.507E+02 -.429E+02   -.773E+02 0.642E+02 0.427E+02   0.292E+02 -.134E+02 0.199E+00   0.328E-04 0.144E-03 0.479E-03
   0.500E+02 -.486E+02 0.376E+02   -.796E+02 0.614E+02 -.375E+02   0.295E+02 -.128E+02 -.582E-01   0.140E-03 0.789E-04 -.138E-03
   -.515E+02 0.432E+02 -.170E+02   0.809E+02 -.561E+02 0.172E+02   -.294E+02 0.129E+02 -.233E+00   -.143E-03 0.188E-03 0.212E-03
   -.394E+02 0.408E+02 -.737E+00   0.699E+02 -.508E+02 0.600E+00   -.305E+02 0.100E+02 0.139E+00   -.310E-03 -.843E-05 -.197E-03
   -.532E+02 0.425E+02 0.202E+02   0.827E+02 -.551E+02 -.199E+02   -.296E+02 0.126E+02 -.243E+00   -.205E-03 -.429E-04 0.307E-04
   0.103E+02 0.668E+02 0.358E+01   -.645E+01 -.987E+02 -.356E+01   -.388E+01 0.319E+02 -.127E-01   -.212E-03 0.709E-04 -.324E-03
   0.199E+02 0.670E+02 -.429E+02   -.169E+02 -.990E+02 0.427E+02   -.297E+01 0.320E+02 0.199E+00   -.140E-03 -.430E-04 0.482E-03
   0.171E+02 0.677E+02 0.376E+02   -.134E+02 -.996E+02 -.375E+02   -.369E+01 0.320E+02 -.581E-01   -.138E-03 0.822E-04 -.137E-03
   -.116E+02 -.662E+02 -.170E+02   0.810E+01 0.981E+02 0.172E+02   0.352E+01 -.319E+02 -.233E+00   -.923E-04 -.218E-03 0.211E-03
   -.156E+02 -.545E+02 -.738E+00   0.904E+01 0.860E+02 0.600E+00   0.660E+01 -.315E+02 0.139E+00   0.161E-03 -.264E-03 -.197E-03
   -.103E+02 -.673E+02 0.202E+02   0.639E+01 0.992E+02 -.199E+02   0.387E+01 -.319E+02 -.243E+00   0.140E-03 -.156E-03 0.299E-04
   -.856E+02 0.117E+02 0.445E+01   0.114E+03 0.320E+01 -.467E+01   -.284E+02 -.149E+02 0.221E+00   0.218E-03 -.346E-03 -.373E-03
   -.103E+03 0.319E+02 -.377E+02   0.133E+03 -.174E+02 0.372E+02   -.301E+02 -.145E+02 0.485E+00   0.230E-03 -.493E-03 0.918E-03
   -.897E+02 0.188E+02 0.327E+02   0.118E+03 -.375E+01 -.327E+02   -.285E+02 -.150E+02 -.927E-02   0.265E-03 -.446E-03 -.341E-03
   0.871E+02 -.135E+02 -.142E+02   -.116E+03 -.114E+01 0.133E+02   0.287E+02 0.146E+02 0.966E+00   -.808E-04 0.168E-03 -.137E-03
   0.710E+02 0.833E+01 0.824E+00   -.970E+02 -.244E+02 -.146E+01   0.260E+02 0.160E+02 0.629E+00   -.211E-04 -.238E-04 -.472E-03
   0.852E+02 -.107E+02 0.241E+02   -.114E+03 -.420E+01 -.244E+02   0.284E+02 0.149E+02 0.301E+00   -.205E-03 0.290E-03 -.676E-04
   0.327E+02 -.800E+02 0.445E+01   -.597E+02 0.971E+02 -.467E+01   0.270E+02 -.171E+02 0.221E+00   0.192E-03 0.361E-03 -.373E-03
   0.237E+02 -.105E+03 -.377E+02   -.513E+02 0.124E+03 0.372E+02   0.276E+02 -.189E+02 0.485E+00   0.314E-03 0.445E-03 0.920E-03
   0.286E+02 -.870E+02 0.327E+02   -.559E+02 0.104E+03 -.327E+02   0.273E+02 -.172E+02 -.922E-02   0.256E-03 0.449E-03 -.340E-03
   -.319E+02 0.822E+02 -.142E+02   0.589E+02 -.998E+02 0.133E+02   -.270E+02 0.176E+02 0.966E+00   -.105E-03 -.153E-03 -.139E-03
   -.427E+02 0.573E+02 0.822E+00   0.696E+02 -.718E+02 -.145E+01   -.269E+02 0.145E+02 0.628E+00   0.322E-04 -.663E-05 -.472E-03
   -.333E+02 0.791E+02 0.241E+02   0.604E+02 -.962E+02 -.244E+02   -.271E+02 0.171E+02 0.301E+00   -.146E-03 -.324E-03 -.673E-04
   0.529E+02 0.683E+02 0.445E+01   -.542E+02 -.100E+03 -.467E+01   0.131E+01 0.320E+02 0.221E+00   -.409E-03 -.149E-04 -.373E-03
   0.789E+02 0.729E+02 -.377E+02   -.815E+02 -.106E+03 0.372E+02   0.254E+01 0.333E+02 0.485E+00   -.542E-03 0.462E-04 0.917E-03
   0.611E+02 0.683E+02 0.327E+02   -.624E+02 -.101E+03 -.327E+02   0.128E+01 0.322E+02 -.926E-02   -.520E-03 -.741E-05 -.340E-03
   -.552E+02 -.687E+02 -.142E+02   0.570E+02 0.101E+03 0.133E+02   -.171E+01 -.322E+02 0.966E+00   0.183E-03 -.161E-04 -.136E-03
   -.283E+02 -.656E+02 0.823E+00   0.274E+02 0.962E+02 -.146E+01   0.860E+00 -.306E+02 0.629E+00   -.114E-04 0.298E-04 -.471E-03
   -.519E+02 -.684E+02 0.241E+02   0.531E+02 0.100E+03 -.244E+02   -.124E+01 -.320E+02 0.301E+00   0.352E-03 0.336E-04 -.676E-04
   0.174E-03 -.377E-03 0.364E+02   -.262E-03 0.411E-03 -.692E+02   0.874E-04 -.398E-04 0.327E+02   -.513E-06 0.141E-05 -.818E-03
   0.277E-03 0.547E-04 -.951E+02   -.281E-03 -.392E-04 0.955E+02   0.366E-05 -.148E-04 -.406E+00   -.693E-06 0.116E-05 -.807E-04
   -.192E-03 -.444E-03 0.106E+03   0.162E-03 0.396E-03 -.139E+03   0.331E-04 0.513E-04 0.326E+02   -.927E-06 0.131E-05 -.110E-03
   0.370E-03 0.567E-03 0.301E+02   -.369E-03 -.556E-03 -.573E+02   -.351E-05 -.179E-04 0.273E+02   0.637E-06 0.105E-05 0.718E-03
   0.380E-03 0.193E-03 0.516E+02   -.421E-03 -.144E-03 -.843E+02   0.402E-04 -.476E-04 0.327E+02   0.361E-06 0.131E-05 -.779E-04
   0.107E+03 0.479E+02 0.182E+02   -.105E+03 -.487E+02 -.176E+02   -.194E+01 0.776E+00 -.604E+00   -.353E-03 -.651E-03 -.591E-03
   0.105E+03 0.257E+02 -.127E+03   -.105E+03 -.291E+02 0.126E+03   -.262E+00 0.338E+01 0.125E+01   -.682E-03 -.856E-03 0.962E-03
   0.127E+03 0.671E+02 0.100E+03   -.125E+03 -.681E+02 -.997E+02   -.179E+01 0.957E+00 -.614E+00   -.536E-03 -.941E-03 -.780E-04
   -.103E+03 -.390E+02 -.136E+02   0.101E+03 0.402E+02 0.141E+02   0.185E+01 -.113E+01 -.474E+00   0.221E-03 0.513E-03 0.472E-03
   -.152E+03 -.190E+03 -.196E+02   0.149E+03 0.188E+03 0.188E+02   0.318E+01 0.223E+01 0.885E+00   0.527E-04 0.826E-03 -.432E-03
   -.107E+03 -.486E+02 0.478E+02   0.105E+03 0.493E+02 -.472E+02   0.200E+01 -.704E+00 -.585E+00   0.477E-03 0.840E-03 0.432E-04
   -.948E+02 0.684E+02 0.182E+02   0.945E+02 -.663E+02 -.176E+02   0.298E+00 -.207E+01 -.604E+00   0.740E-03 0.221E-04 -.589E-03
   -.748E+02 0.781E+02 -.127E+03   0.776E+02 -.762E+02 0.126E+03   -.280E+01 -.192E+01 0.125E+01   0.108E-02 -.163E-03 0.963E-03
   -.122E+03 0.765E+02 0.100E+03   0.122E+03 -.744E+02 -.997E+02   0.648E-01 -.203E+01 -.614E+00   0.108E-02 0.105E-04 -.762E-04
   0.855E+02 -.700E+02 -.136E+02   -.855E+02 0.678E+02 0.141E+02   0.564E-01 0.217E+01 -.475E+00   -.552E-03 -.633E-04 0.474E-03
   0.241E+03 -.364E+02 -.196E+02   -.237E+03 0.347E+02 0.188E+02   -.352E+01 0.164E+01 0.885E+00   -.742E-03 -.366E-03 -.433E-03
   0.955E+02 -.682E+02 0.478E+02   -.951E+02 0.661E+02 -.472E+02   -.390E+00 0.208E+01 -.585E+00   -.966E-03 -.380E-05 0.454E-04
   -.118E+02 -.116E+03 0.182E+02   0.102E+02 0.115E+03 -.176E+02   0.164E+01 0.129E+01 -.604E+00   -.386E-03 0.631E-03 -.590E-03
   -.302E+02 -.104E+03 -.127E+03   0.272E+02 0.105E+03 0.126E+03   0.306E+01 -.146E+01 0.125E+01   -.397E-03 0.102E-02 0.963E-03
   -.538E+01 -.144E+03 0.100E+03   0.366E+01 0.143E+03 -.997E+02   0.172E+01 0.107E+01 -.614E+00   -.547E-03 0.936E-03 -.773E-04
   0.179E+02 0.109E+03 -.136E+02   -.159E+02 -.108E+03 0.141E+02   -.190E+01 -.103E+01 -.474E+00   0.333E-03 -.446E-03 0.472E-03
   -.890E+02 0.227E+03 -.196E+02   0.886E+02 -.223E+03 0.188E+02   0.341E+00 -.387E+01 0.885E+00   0.689E-03 -.459E-03 -.433E-03
   0.113E+02 0.117E+03 0.478E+02   -.967E+01 -.115E+03 -.472E+02   -.161E+01 -.138E+01 -.584E+00   0.488E-03 -.834E-03 0.433E-04
   0.503E-03 0.211E-03 -.108E+03   -.496E-03 -.200E-03 0.108E+03   -.981E-05 -.729E-05 -.316E+00   -.121E-05 0.542E-06 0.134E-02
   0.680E-03 0.521E-03 0.621E+01   -.654E-03 -.520E-03 -.543E+01   -.211E-04 0.127E-06 -.777E+00   0.109E-05 -.114E-06 -.114E-02
   0.404E-03 0.890E-03 -.211E+02   -.394E-03 -.881E-03 0.218E+02   -.809E-05 -.506E-05 -.697E+00   0.650E-06 -.581E-06 -.297E-03
   -.705E-03 -.769E-03 0.499E+01   0.677E-03 0.771E-03 -.539E+01   0.249E-04 0.855E-05 0.408E+00   -.259E-05 -.401E-05 0.111E-02
   -.541E-03 0.307E-03 0.972E+02   0.532E-03 -.296E-03 -.966E+02   0.111E-04 -.500E-05 -.639E+00   -.593E-06 -.337E-05 -.545E-03
   -.139E-03 -.788E-03 0.813E+02   0.150E-03 0.783E-03 -.808E+02   -.100E-04 0.706E-05 -.420E+00   0.203E-06 -.171E-05 -.242E-03
   -.372E-03 -.842E-03 -.544E+02   0.363E-03 0.843E-03 0.550E+02   0.575E-05 0.357E-06 -.623E+00   -.478E-06 -.166E-05 -.524E-03
   0.746E-03 0.103E-02 -.136E+03   -.731E-03 -.101E-02 0.134E+03   -.183E-04 -.149E-04 0.204E+01   0.908E-08 -.374E-05 0.161E-03
   -.116E-02 -.234E-04 0.329E+01   0.114E-02 0.354E-04 -.257E+01   0.213E-04 -.113E-04 -.730E+00   0.688E-07 -.382E-05 0.163E-03
   0.728E-03 0.433E-03 0.483E+02   -.717E-03 -.437E-03 -.479E+02   -.919E-05 0.386E-05 -.395E+00   -.807E-06 0.246E-06 -.482E-03
   -.227E-03 -.925E-03 -.376E+02   0.235E-03 0.929E-03 0.354E+02   -.639E-05 -.562E-05 0.226E+01   -.986E-06 0.999E-06 0.233E-03
   0.492E-04 0.160E-02 0.111E+03   -.490E-04 -.158E-02 -.111E+03   0.299E-06 -.185E-04 -.252E+00   0.130E-05 0.394E-06 0.935E-04
   0.958E+01 0.407E+02 0.356E+01   -.107E+02 -.399E+02 -.309E+01   0.111E+01 -.756E+00 -.470E+00   -.456E-03 0.797E-04 -.296E-03
   0.131E+02 0.500E+02 -.345E+02   -.134E+02 -.492E+02 0.339E+02   0.254E+00 -.742E+00 0.600E+00   -.388E-03 -.232E-03 0.355E-03
   0.168E+02 0.466E+02 0.305E+02   -.178E+02 -.458E+02 -.302E+02   0.967E+00 -.757E+00 -.292E+00   -.542E-03 0.289E-05 -.843E-04
   -.797E+01 -.412E+02 -.144E+02   0.895E+01 0.404E+02 0.148E+02   -.982E+00 0.828E+00 -.379E+00   0.456E-03 -.907E-04 0.153E-03
   -.395E+02 -.295E+02 0.171E+00   0.418E+02 0.288E+02 -.485E+00   -.236E+01 0.718E+00 0.315E+00   0.317E-03 -.397E-03 -.310E-03
   -.982E+01 -.407E+02 0.197E+02   0.109E+02 0.400E+02 -.192E+02   -.109E+01 0.783E+00 -.419E+00   0.493E-03 -.667E-04 0.447E-04
   -.400E+02 -.120E+02 0.356E+01   0.399E+02 0.107E+02 -.309E+01   0.971E-01 0.134E+01 -.470E+00   0.159E-03 -.435E-03 -.295E-03
   -.498E+02 -.136E+02 -.345E+02   0.493E+02 0.130E+02 0.339E+02   0.516E+00 0.591E+00 0.600E+00   0.397E-03 -.221E-03 0.356E-03
   -.487E+02 -.869E+01 0.305E+02   0.486E+02 0.748E+01 -.302E+02   0.172E+00 0.122E+01 -.292E+00   0.272E-03 -.475E-03 -.840E-04
   0.397E+02 0.137E+02 -.144E+02   -.394E+02 -.124E+02 0.148E+02   -.226E+00 -.126E+01 -.379E+00   -.149E-03 0.439E-03 0.154E-03
   0.452E+02 -.194E+02 0.170E+00   -.458E+02 0.218E+02 -.484E+00   0.558E+00 -.240E+01 0.315E+00   0.187E-03 0.473E-03 -.311E-03
   0.402E+02 0.119E+02 0.197E+02   -.401E+02 -.105E+02 -.192E+02   -.131E+00 -.134E+01 -.419E+00   -.187E-03 0.461E-03 0.459E-04
   0.304E+02 -.286E+02 0.356E+01   -.292E+02 0.292E+02 -.309E+01   -.121E+01 -.587E+00 -.470E+00   0.295E-03 0.354E-03 -.296E-03
   0.367E+02 -.363E+02 -.345E+02   -.360E+02 0.362E+02 0.339E+02   -.770E+00 0.152E+00 0.600E+00   -.741E-05 0.452E-03 0.355E-03
   0.319E+02 -.379E+02 0.305E+02   -.308E+02 0.383E+02 -.302E+02   -.114E+01 -.459E+00 -.292E+00   0.273E-03 0.470E-03 -.850E-04
   -.317E+02 0.275E+02 -.144E+02   0.305E+02 -.279E+02 0.148E+02   0.121E+01 0.436E+00 -.379E+00   -.306E-03 -.351E-03 0.154E-03
   -.579E+01 0.489E+02 0.170E+00   0.399E+01 -.506E+02 -.484E+00   0.180E+01 0.169E+01 0.315E+00   -.504E-03 -.766E-04 -.310E-03
   -.304E+02 0.289E+02 0.197E+02   0.292E+02 -.294E+02 -.192E+02   0.123E+01 0.556E+00 -.419E+00   -.307E-03 -.393E-03 0.461E-04
   0.477E-04 0.973E-04 -.630E+02   -.463E-04 -.104E-03 0.699E+02   -.136E-05 0.561E-05 -.692E+01   0.524E-07 0.108E-06 0.150E-03
   -.330E-04 0.711E-04 -.729E+02   0.420E-04 -.842E-04 0.807E+02   -.956E-05 0.125E-04 -.785E+01   0.833E-07 0.293E-06 -.190E-04
   -.871E-04 -.105E-04 -.759E+02   0.106E-03 0.735E-05 0.837E+02   -.203E-04 0.337E-05 -.783E+01   -.609E-07 0.179E-06 -.551E-04
   -.186E-04 -.132E-03 -.650E+02   0.241E-04 0.143E-03 0.729E+02   -.556E-05 -.121E-04 -.787E+01   -.165E-06 0.168E-06 0.265E-04
 -----------------------------------------------------------------------------------------------
   0.892E-04 0.183E-03 -.932E+02   -.178E-12 -.643E-12 -.995E-13   -.189E-04 -.695E-04 0.932E+02   0.203E-05 -.919E-05 0.872E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85255      0.69426      0.41744         0.001836      0.000412     -0.001144
      2.96658      0.68392      7.31998         0.009137      0.005284     -0.003024
      2.90090      0.70067     14.23380         0.000179     -0.002533     -0.000728
      1.85313      7.53781      6.37870        -0.006966     -0.002741      0.002866
      2.08029      7.58819     13.28886        -0.004871     -0.001061      0.004157
      1.89205      7.55856     20.19923        -0.002655     -0.000541      0.001041
      7.52464      2.12324      0.41745        -0.001270      0.001386     -0.001143
      7.47658      2.22717      7.31998        -0.009152      0.005270     -0.003025
      7.49492      2.16191     14.23381         0.002097      0.001420     -0.000736
     -2.67844      6.10837      6.37870         0.005863     -0.004664      0.002871
     -2.83564      6.27990     13.28886         0.003351     -0.003688      0.004153
     -2.71586      6.13169     20.19923         0.001789     -0.002039      0.001030
      3.95106      5.45490      0.41745        -0.000571     -0.001801     -0.001138
      3.88508      5.36132      7.31998         0.000006     -0.010552     -0.003018
      3.93243      5.40982     14.23380        -0.002280      0.001107     -0.000730
      0.82530      2.89864      6.37870         0.001106      0.007400      0.002869
      0.75535      2.67672     13.28886         0.001513      0.004741      0.004148
      0.82381      2.85456     20.19923         0.000872      0.002571      0.001031
      1.93475      7.59013      3.87593         0.004430      0.004559      0.002424
      2.13920      7.62683     10.82597         0.006397      0.005109      0.004116
      1.92741      7.57992     17.69689         0.000226      0.000766      0.000193
      2.88087      0.70906      2.92106         0.000870      0.000750      0.000418
      2.99698      0.71964      9.84014        -0.005642     -0.003894     -0.001472
      2.90964      0.69951     16.74014         0.005034      0.002650      0.000667
     -2.76455      6.15289      3.87593        -0.006171      0.001563      0.002424
     -2.89854      6.31158     10.82597        -0.007621      0.002986      0.004104
     -2.75203      6.15164     17.69689        -0.000772     -0.000195      0.000202
      7.49766      2.14038      2.92106        -0.001080      0.000379      0.000413
      7.43043      2.23565      9.84015         0.006188     -0.002943     -0.001462
      7.49155      2.17006     16.74015        -0.004832      0.003030      0.000680
      0.82979      2.80179      3.87593         0.001730     -0.006122      0.002420
      0.75935      2.60641     10.82596         0.001217     -0.008084      0.004097
      0.82462      2.81325     17.69689         0.000570     -0.000560      0.000210
      3.94970      5.42298      2.92106         0.000210     -0.001143      0.000391
      3.90081      5.31712      9.84015        -0.000558      0.006842     -0.001484
      3.92706      5.40283     16.74015        -0.000207     -0.005696      0.000682
     -0.84653      4.02767      1.65923        -0.000520      0.000118      0.000933
     -0.89488      4.09870      8.60176         0.000954     -0.001054     -0.001171
     -0.86313      4.05688     15.47289        -0.000766      0.001377      0.001905
      5.62568      4.24436      5.12099         0.002580     -0.004025      0.001282
      5.57588      4.31366     12.05548        -0.000254     -0.001337      0.000860
      5.62154      4.24678     18.94302         0.001070     -0.002092      0.000947
      1.71128      5.52546      1.65923         0.000157     -0.000512      0.000929
      1.67394      5.44807      8.60177         0.000449      0.001354     -0.001163
      1.69429      5.49648     15.47289        -0.000807     -0.001352      0.001908
      3.06359      2.74980      5.12099         0.002188      0.004253      0.001276
      3.02848      2.67203     12.05547         0.001275      0.000449      0.000862
      3.06357      2.74501     18.94302         0.001253      0.001983      0.000948
     -0.86475      6.99169      1.65923         0.000358      0.000401      0.000938
     -0.77906      6.99805      8.60177        -0.001403     -0.000282     -0.001171
     -0.83115      6.99147     15.47289         0.001555     -0.000007      0.001911
      5.63896      1.27824      5.12099        -0.004765     -0.000227      0.001277
      5.72388      1.28673     12.05548        -0.001033      0.000899      0.000863
      5.64312      1.28062     18.94303        -0.002344      0.000116      0.000941
      5.02165      1.03113      1.64643         0.000765     -0.000516     -0.000255
      5.11806      1.03994      8.56833         0.000266      0.000274      0.009464
      5.05523      1.03146     15.47636         0.001224      0.000571     -0.003672
     -0.25881      7.24145      5.06493        -0.000063     -0.000996     -0.005701
     -0.07607      7.23062     12.02121         0.000206      0.000167     -0.004410
     -0.24500      7.24116     18.92043        -0.000201     -0.000748     -0.002473
      6.14835      3.83331      1.64643         0.000072      0.000910     -0.000252
      6.09251      3.91241      8.56831        -0.000375      0.000086      0.009468
      6.13127      3.86222     15.47636        -0.001095      0.000771     -0.003673
     -1.36580      4.42756      5.06493         0.000892      0.000448     -0.005700
     -1.44779      4.59122     12.02122        -0.000245      0.000097     -0.004410
     -1.37246      4.43965     18.92043         0.000746      0.000206     -0.002469
      3.15824      3.40797      1.64643        -0.000812     -0.000392     -0.000258
      3.11766      3.32006      8.56832         0.000091     -0.000352      0.009476
      3.14174      3.37872     15.47637        -0.000117     -0.001338     -0.003668
      1.62460      4.87582      5.06493        -0.000846      0.000554     -0.005693
      1.52385      4.72298     12.02122         0.000044     -0.000261     -0.004409
      1.61745      4.86400     18.92043        -0.000547      0.000532     -0.002477
      0.00000      0.00000      1.88849        -0.000002     -0.000005     -0.004204
      4.77608      8.27241      8.32662        -0.000002      0.000001     -0.018317
      4.77608      8.27240     15.83315         0.000001      0.000004      0.001410
      9.55215      0.00000      5.42443        -0.000002     -0.000006      0.001279
      9.55216     -0.00000     19.15432        -0.000000      0.000002     -0.000902
      1.19791      2.07297      1.67967         0.002244      0.000592     -0.000117
      1.13260      1.87793      8.49993         0.003343      0.002497     -0.000351
      1.19557      2.02664     15.51860         0.003553      0.000493      0.001188
      3.58886      6.23097      5.14264        -0.002007     -0.000516     -0.000841
      3.49049      5.92965     11.99069        -0.000050      0.000820     -0.000038
      3.57648      6.19300     18.95763        -0.002008     -0.001317     -0.000259
      7.15796      0.00094      1.67967        -0.001635      0.001648     -0.000118
      7.35952      0.04190      8.49993        -0.003835      0.001646     -0.000350
      7.19925      0.02208     15.51860        -0.002216      0.002837      0.001190
     -2.41453      8.26497      5.14263         0.001442     -0.001484     -0.000847
      2.67168      0.05802     11.99068        -0.000682     -0.000461     -0.000040
     -2.37546      8.27323     18.95763         0.002139     -0.001086     -0.000250
      5.97236      6.19851      1.67967        -0.000609     -0.002240     -0.000115
      5.83611      6.35259      8.49993         0.000489     -0.004144     -0.000345
      5.93342      6.22369     15.51860        -0.001354     -0.003331      0.001187
     -1.17433      2.04889      5.14263         0.000559      0.001993     -0.000844
      8.16606      2.28472     11.99069         0.000733     -0.000360     -0.000043
     -1.20102      2.07858     18.95763        -0.000136      0.002391     -0.000255
      0.00000      5.51494      6.83362        -0.000004      0.000003     -0.004854
      0.00000      5.51494     13.78492         0.000005      0.000001     -0.002428
     -0.00000      5.51494     20.69486         0.000002      0.000003     -0.003123
      4.77608      2.75746      6.82140        -0.000006      0.000006      0.004619
      4.77608      2.75747     13.77314         0.000001      0.000002     -0.000214
      4.77608      2.75747     20.68008        -0.000000     -0.000000     -0.000399
      4.77608      2.75747      3.41765        -0.000003     -0.000001     -0.001712
      4.77608      2.75747     10.23131        -0.000004      0.000003      0.007573
      4.77608      2.75747     17.24765         0.000004     -0.000004     -0.004226
     -0.00000      5.51494      3.38081        -0.000000     -0.000001     -0.002264
     -0.00001      5.51493     10.22227         0.000001     -0.000001      0.000158
     -0.00000      5.51494     17.21717         0.000001     -0.000001     -0.000042
      3.66757      0.25020      1.66788         0.000351     -0.000645      0.000598
      3.77369      0.25537      8.56839         0.000216     -0.001896      0.000119
      3.70340      0.24920     15.48844         0.001386     -0.001145     -0.000099
      1.09514      8.01828      5.11432        -0.001176      0.000304     -0.000055
      1.27181      8.03888     12.03959         0.000347      0.000075      0.000439
      1.10873      8.02157     18.94485        -0.000468      0.000014      0.000744
      7.50169      3.05111      1.66788         0.000360      0.000629      0.000602
      7.44415      3.14043      8.56838         0.001531      0.001127      0.000113
      7.48465      3.08263     15.48844         0.000297      0.001766     -0.000102
     -2.71554      5.21169      5.11432         0.000403     -0.001177     -0.000064
     -2.82170      5.35439     12.03959        -0.000245      0.000251      0.000440
     -2.72518      5.22181     18.94484         0.000216     -0.000416      0.000740
      3.15897      4.97110      1.66788        -0.000738     -0.000002      0.000616
      3.11039      4.87661      8.56838        -0.001717      0.000772      0.000114
      3.14019      4.94058     15.48844        -0.001670     -0.000617     -0.000104
      1.62039      3.31484      5.11432         0.000861      0.000867     -0.000055
      1.54989      3.15155     12.03959        -0.000079     -0.000341      0.000447
      1.61645      3.30143     18.94484         0.000243      0.000411      0.000738
      9.55215      0.00000      6.43477        -0.000000     -0.000002      0.004417
      4.77608      8.27241     20.13352        -0.000001     -0.000001     -0.000448
      0.00000      0.00000      2.86816        -0.000002     -0.000000     -0.003483
     -4.77607      8.27241     16.81248        -0.000001     -0.000002      0.001515
 -----------------------------------------------------------------------------------
    total drift:                                0.000072      0.000105     -0.001677


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09761799 eV

  energy  without entropy=     -918.09761799  energy(sigma->0) =     -918.09761799
 
 d Force = 0.3190123E-03[ 0.283E-03, 0.355E-03]  d Energy = 0.3255689E-03-0.656E-05
 d Force =-0.2423970E+00[-0.243E+00,-0.242E+00]  d Ewald  =-0.2423920E+00-0.503E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.75735     -0.00106      0.00004
     -0.00106    -42.75865     -0.00002
      0.00004     -0.00002    -45.70389
  FORCES: max atom, RMS     0.018317    0.004598
  FORCE total and by dimension    0.052222    0.018317
  Stress total and by dimension   75.798011   45.703890
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.526E-04   g(Stress)= 0.000E+00

 retain information from N=  7 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  27.2404
 eigenvalue spectrum of G is 81.6047 81.6047 10.7270 10.7270  3.1020  1.8671  1.0503


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60733.72 KBytes
  max/ min on nodes  :       5677.85       4739.56

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.77: real time   11.83


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.89: real time    1.89

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.2116675E-04  (-0.9853237E-02)
 number of electron     856.0000009 magnetization 
 augmentation part      122.1209408 magnetization 

 Broyden mixing:
  rms(total) = 0.47061E-02    rms(broyden)= 0.46629E-02
  rms(prec ) = 0.48149E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.60006121
  -Hartree energ DENC   =    -17845.12829212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29835002
  PAW double counting   =    101284.42560333  -101277.72650419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.89899470
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09763959 eV

  energy without entropy =     -918.09763959  energy(sigma->0) =     -918.09763959


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




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.38: real time    0.38
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.2001614E-03  (-0.2192586E-03)
 number of electron     856.0000009 magnetization 
 augmentation part      122.1209104 magnetization 

 Broyden mixing:
  rms(total) = 0.23410E-02    rms(broyden)= 0.23304E-02
  rms(prec ) = 0.24868E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8381
  0.8381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.60006121
  -Hartree energ DENC   =    -17845.11761445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29763055
  PAW double counting   =    101284.07931410  -101277.38003205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90933598
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09783975 eV

  energy without entropy =     -918.09783975  energy(sigma->0) =     -918.09783975


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




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.43

 eigenvalue-minimisations  :  4995
 total energy-change (2. order) : 0.1538967E-04  (-0.7203219E-05)
 number of electron     856.0000009 magnetization 
 augmentation part      122.1209334 magnetization 

 Broyden mixing:
  rms(total) = 0.16291E-02    rms(broyden)= 0.16280E-02
  rms(prec ) = 0.17431E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7149
  1.0291  2.4006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.60006121
  -Hartree energ DENC   =    -17845.11708586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29738939
  PAW double counting   =    101283.82835418  -101277.12939038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90928977
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09782436 eV

  energy without entropy =     -918.09782436  energy(sigma->0) =     -918.09782436


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




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4022
 total energy-change (2. order) : 0.4439120E-05  (-0.6839292E-05)
 number of electron     856.0000009 magnetization 
 augmentation part      122.1210107 magnetization 

 Broyden mixing:
  rms(total) = 0.77073E-03    rms(broyden)= 0.77008E-03
  rms(prec ) = 0.81907E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2701
  2.2287  0.9638  0.6179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.60006121
  -Hartree energ DENC   =    -17845.12140551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29685930
  PAW double counting   =    101283.24080065  -101276.54303640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90323604
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09781992 eV

  energy without entropy =     -918.09781992  energy(sigma->0) =     -918.09781992


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




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.61: real time    0.61
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  2851
 total energy-change (2. order) : 0.1939712E-05  (-0.3101284E-06)
 number of electron     856.0000009 magnetization 
 augmentation part      122.1210003 magnetization 

 Broyden mixing:
  rms(total) = 0.46094E-03    rms(broyden)= 0.46091E-03
  rms(prec ) = 0.48877E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3988
  2.1981  1.2186  1.2186  0.9600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.60006121
  -Hartree energ DENC   =    -17845.12246183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29695968
  PAW double counting   =    101283.29255520  -101276.59473161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90233750
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09781798 eV

  energy without entropy =     -918.09781798  energy(sigma->0) =     -918.09781798


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




----------------------------------------- Iteration    9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.4611502E-07  (-0.6558505E-06)
 number of electron     856.0000009 magnetization 
 augmentation part      122.1210003 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.60006121
  -Hartree energ DENC   =    -17845.12448660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29707234
  PAW double counting   =    101283.31964323  -101276.62183191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90041307
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09781794 eV

  energy without entropy =     -918.09781794  energy(sigma->0) =     -918.09781794


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4686       2 -71.2891       3 -71.8309       4 -71.2093       5 -71.9487
       6 -71.5575       7 -71.4686       8 -71.2891       9 -71.8309      10 -71.2093
      11 -71.9487      12 -71.5575      13 -71.4686      14 -71.2891      15 -71.8309
      16 -71.2093      17 -71.9487      18 -71.5575      19 -71.2923      20 -71.8534
      21 -71.6487      22 -71.3601      23 -71.4549      24 -71.7458      25 -71.2923
      26 -71.8534      27 -71.6487      28 -71.3601      29 -71.4549      30 -71.7458
      31 -71.2923      32 -71.8534      33 -71.6487      34 -71.3601      35 -71.4549
      36 -71.7458      37 -71.6592      38 -71.5625      39 -72.0214      40 -71.4914
      41 -72.1958      42 -71.8443      43 -71.6592      44 -71.5625      45 -72.0214
      46 -71.4915      47 -72.1958      48 -71.8443      49 -71.6592      50 -71.5625
      51 -72.0214      52 -71.4915      53 -72.1958      54 -71.8443      55 -71.6417
      56 -71.4513      57 -71.9907      58 -71.4537      59 -72.2917      60 -71.8236
      61 -71.6417      62 -71.4513      63 -71.9907      64 -71.4538      65 -72.2917
      66 -71.8236      67 -71.6417      68 -71.4513      69 -71.9907      70 -71.4537
      71 -72.2917      72 -71.8236      73 -71.1080      74 -68.7595      75 -71.4174
      76 -70.4253      77 -71.3115      78 -44.5295      79 -43.9217      80 -44.8422
      81 -44.3433      82 -45.3421      83 -44.7276      84 -44.5295      85 -43.9217
      86 -44.8421      87 -44.3433      88 -45.3421      89 -44.7276      90 -44.5295
      91 -43.9217      92 -44.8421      93 -44.3433      94 -45.3421      95 -44.7276
      96 -44.6648      97 -45.3522      98 -44.9272      99 -44.5805     100 -45.2728
     101 -44.8843     102 -44.7620     103 -44.9580     104 -45.0955     105 -44.6479
     106 -45.0020     107 -45.0393     108 -86.4791     109 -86.3776     110 -86.8367
     111 -86.3090     112 -87.0138     113 -86.6646     114 -86.4791     115 -86.3776
     116 -86.8367     117 -86.3090     118 -87.0138     119 -86.6646     120 -86.4791
     121 -86.3776     122 -86.8367     123 -86.3090     124 -87.0138     125 -86.6646
     126 -34.2498     127 -36.0164     128 -35.8036     129 -36.0772
 
 
 
 E-fermi :   3.2842     XC(G=0):  -9.9342     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4748      2.00000
      2     -36.4726      2.00000
      3     -36.4726      2.00000
      4     -36.4685      2.00000
      5     -36.3896      2.00000
      6     -36.2101      2.00000
      7     -36.1582      2.00000
      8     -36.1313      2.00000
      9     -36.0757      2.00000
     10     -36.0410      2.00000
     11     -36.0022      2.00000
     12     -35.9726      2.00000
     13     -35.9692      2.00000
     14     -35.9692      2.00000
     15     -35.8754      2.00000
     16     -35.8546      2.00000
     17     -35.8520      2.00000
     18     -35.8520      2.00000
     19     -35.7807      2.00000
     20     -35.7657      2.00000
     21     -35.6993      2.00000
     22     -35.6572      2.00000
     23     -35.6545      2.00000
     24     -35.6545      2.00000
     25     -35.4688      2.00000
     26     -35.4656      2.00000
     27     -35.4656      2.00000
     28     -35.0697      2.00000
     29     -35.0613      2.00000
     30     -35.0613      2.00000
     31     -18.6818      2.00000
     32     -18.6818      2.00000
     33     -18.6686      2.00000
     34     -18.5663      2.00000
     35     -18.5055      2.00000
     36     -18.5055      2.00000
     37     -18.3735      2.00000
     38     -18.3111      2.00000
     39     -18.3111      2.00000
     40     -18.1898      2.00000
     41     -18.1783      2.00000
     42     -18.1267      2.00000
     43     -18.1267      2.00000
     44     -18.1029      2.00000
     45     -18.1029      2.00000
     46     -18.0133      2.00000
     47     -17.9324      2.00000
     48     -17.9323      2.00000
     49     -17.8525      2.00000
     50     -17.7715      2.00000
     51     -17.7614      2.00000
     52     -17.7614      2.00000
     53     -17.6727      2.00000
     54     -17.6114      2.00000
     55     -17.6054      2.00000
     56     -17.6054      2.00000
     57     -17.5345      2.00000
     58     -17.5345      2.00000
     59     -17.5155      2.00000
     60     -17.4877      2.00000
     61     -17.4877      2.00000
     62     -17.4475      2.00000
     63     -17.4295      2.00000
     64     -17.3880      2.00000
     65     -17.3880      2.00000
     66     -17.3547      2.00000
     67     -17.3335      2.00000
     68     -17.3250      2.00000
     69     -17.3250      2.00000
     70     -17.2745      2.00000
     71     -17.2745      2.00000
     72     -17.2681      2.00000
     73     -17.2560      2.00000
     74     -17.2560      2.00000
     75     -17.2034      2.00000
     76     -17.2034      2.00000
     77     -17.2013      2.00000
     78     -17.1816      2.00000
     79     -17.1473      2.00000
     80     -17.1473      2.00000
     81     -17.1176      2.00000
     82     -17.1149      2.00000
     83     -17.1149      2.00000
     84     -17.0964      2.00000
     85     -17.0822      2.00000
     86     -17.0821      2.00000
     87     -17.0669      2.00000
     88     -17.0654      2.00000
     89     -17.0654      2.00000
     90     -17.0377      2.00000
     91     -17.0377      2.00000
     92     -17.0225      2.00000
     93     -17.0097      2.00000
     94     -16.9980      2.00000
     95     -16.9980      2.00000
     96     -16.9704      2.00000
     97     -16.9513      2.00000
     98     -16.9513      2.00000
     99     -16.9273      2.00000
    100     -16.9204      2.00000
    101     -16.9204      2.00000
    102     -16.8936      2.00000
    103     -16.8936      2.00000
    104     -16.8684      2.00000
    105     -16.8683      2.00000
    106     -16.8615      2.00000
    107     -16.8159      2.00000
    108     -16.8159      2.00000
    109     -16.8107      2.00000
    110     -16.7863      2.00000
    111     -16.7863      2.00000
    112     -16.7804      2.00000
    113     -16.7635      2.00000
    114     -16.7635      2.00000
    115     -16.7619      2.00000
    116     -16.7313      2.00000
    117     -16.7039      2.00000
    118     -16.7039      2.00000
    119     -16.6617      2.00000
    120     -16.6261      2.00000
    121     -16.6261      2.00000
    122     -16.5899      2.00000
    123     -16.5899      2.00000
    124     -16.5567      2.00000
    125     -16.5533      2.00000
    126     -16.5533      2.00000
    127     -16.4943      2.00000
    128     -16.4094      2.00000
    129     -16.4094      2.00000
    130     -16.3908      2.00000
    131     -16.2897      2.00000
    132     -16.2897      2.00000
    133     -16.2661      2.00000
    134     -16.2554      2.00000
    135     -16.2554      2.00000
    136     -16.2073      2.00000
    137     -16.0745      2.00000
    138     -16.0744      2.00000
    139     -15.8414      2.00000
    140     -15.8271      2.00000
    141     -15.8271      2.00000
    142     -15.7207      2.00000
    143     -15.7207      2.00000
    144     -15.6854      2.00000
    145     -15.6145      2.00000
    146     -15.6095      2.00000
    147     -15.6095      2.00000
    148     -15.5227      2.00000
    149     -15.5227      2.00000
    150     -15.4961      2.00000
    151     -15.4559      2.00000
    152     -15.4495      2.00000
    153     -15.4495      2.00000
    154     -15.4417      2.00000
    155     -15.4323      2.00000
    156     -15.4323      2.00000
    157     -15.4293      2.00000
    158     -15.4003      2.00000
    159     -15.4003      2.00000
    160     -15.3018      2.00000
    161     -15.3018      2.00000
    162     -15.2798      2.00000
    163     -15.2699      2.00000
    164     -15.2442      2.00000
    165     -15.2442      2.00000
    166     -15.2252      2.00000
    167     -15.2132      2.00000
    168     -15.2132      2.00000
    169     -15.1617      2.00000
    170     -15.1617      2.00000
    171     -15.1480      2.00000
    172     -15.1146      2.00000
    173     -15.1146      2.00000
    174     -15.0961      2.00000
    175     -15.0614      2.00000
    176     -15.0614      2.00000
    177     -15.0509      2.00000
    178     -15.0301      2.00000
    179     -15.0301      2.00000
    180     -15.0150      2.00000
    181     -14.9760      2.00000
    182     -14.9760      2.00000
    183     -14.9749      2.00000
    184     -14.9594      2.00000
    185     -14.9279      2.00000
    186     -14.9279      2.00000
    187     -14.9209      2.00000
    188     -14.8764      2.00000
    189     -14.8764      2.00000
    190     -14.8679      2.00000
    191     -14.8242      2.00000
    192     -14.7964      2.00000
    193     -14.7964      2.00000
    194     -14.7946      2.00000
    195     -14.6698      2.00000
    196     -13.8979      2.00000
    197     -10.8805      2.00000
    198      -5.6183      2.00000
    199      -5.3618      2.00000
    200      -5.3396      2.00000
    201      -5.3396      2.00000
    202      -5.1841      2.00000
    203      -5.1706      2.00000
    204      -5.1706      2.00000
    205      -5.0142      2.00000
    206      -4.9989      2.00000
    207      -4.9989      2.00000
    208      -4.9041      2.00000
    209      -4.8183      2.00000
    210      -4.8183      2.00000
    211      -4.7262      2.00000
    212      -4.7262      2.00000
    213      -4.6996      2.00000
    214      -4.6251      2.00000
    215      -4.6251      2.00000
    216      -3.4148      2.00000
    217      -3.4148      2.00000
    218      -3.4046      2.00000
    219      -3.3001      2.00000
    220      -3.3001      2.00000
    221      -3.2902      2.00000
    222      -3.2338      2.00000
    223      -3.1473      2.00000
    224      -3.1352      2.00000
    225      -3.1352      2.00000
    226      -3.0949      2.00000
    227      -3.0288      2.00000
    228      -3.0288      2.00000
    229      -3.0098      2.00000
    230      -2.9836      2.00000
    231      -2.9836      2.00000
    232      -2.9355      2.00000
    233      -2.9355      2.00000
    234      -2.9239      2.00000
    235      -2.8881      2.00000
    236      -2.8760      2.00000
    237      -2.8545      2.00000
    238      -2.8545      2.00000
    239      -2.8413      2.00000
    240      -2.8413      2.00000
    241      -2.7912      2.00000
    242      -2.7830      2.00000
    243      -2.7830      2.00000
    244      -2.7528      2.00000
    245      -2.7286      2.00000
    246      -2.7286      2.00000
    247      -2.6716      2.00000
    248      -2.6704      2.00000
    249      -2.6704      2.00000
    250      -2.6424      2.00000
    251      -2.6044      2.00000
    252      -2.6044      2.00000
    253      -2.6003      2.00000
    254      -2.5172      2.00000
    255      -2.5172      2.00000
    256      -2.5171      2.00000
    257      -2.4824      2.00000
    258      -2.4550      2.00000
    259      -2.4550      2.00000
    260      -2.4333      2.00000
    261      -2.4227      2.00000
    262      -2.4227      2.00000
    263      -2.3629      2.00000
    264      -2.3295      2.00000
    265      -2.3295      2.00000
    266      -2.3023      2.00000
    267      -2.2483      2.00000
    268      -2.2483      2.00000
    269      -2.2197      2.00000
    270      -2.1951      2.00000
    271      -2.1951      2.00000
    272      -1.9939      2.00000
    273      -1.5166      2.00000
    274      -1.4795      2.00000
    275      -1.3242      2.00000
    276      -1.2732      2.00000
    277      -1.2392      2.00000
    278      -1.2392      2.00000
    279      -1.1231      2.00000
    280      -1.0391      2.00000
    281      -1.0391      2.00000
    282      -1.0276      2.00000
    283      -0.9568      2.00000
    284      -0.9262      2.00000
    285      -0.8877      2.00000
    286      -0.8753      2.00000
    287      -0.8753      2.00000
    288      -0.8439      2.00000
    289      -0.8171      2.00000
    290      -0.8171      2.00000
    291      -0.7579      2.00000
    292      -0.7579      2.00000
    293      -0.7449      2.00000
    294      -0.7319      2.00000
    295      -0.7319      2.00000
    296      -0.7011      2.00000
    297      -0.7011      2.00000
    298      -0.6443      2.00000
    299      -0.6172      2.00000
    300      -0.6172      2.00000
    301      -0.6071      2.00000
    302      -0.5851      2.00000
    303      -0.5851      2.00000
    304      -0.5304      2.00000
    305      -0.5198      2.00000
    306      -0.5198      2.00000
    307      -0.5007      2.00000
    308      -0.5007      2.00000
    309      -0.4858      2.00000
    310      -0.4546      2.00000
    311      -0.4077      2.00000
    312      -0.4077      2.00000
    313      -0.3985      2.00000
    314      -0.3610      2.00000
    315      -0.3610      2.00000
    316      -0.3384      2.00000
    317      -0.3384      2.00000
    318      -0.3041      2.00000
    319      -0.3041      2.00000
    320      -0.2697      2.00000
    321      -0.2697      2.00000
    322      -0.2650      2.00000
    323      -0.2373      2.00000
    324      -0.1957      2.00000
    325      -0.1957      2.00000
    326      -0.1727      2.00000
    327      -0.1727      2.00000
    328      -0.1262      2.00000
    329      -0.1262      2.00000
    330      -0.1126      2.00000
    331      -0.0843      2.00000
    332      -0.0843      2.00000
    333      -0.0544      2.00000
    334      -0.0385      2.00000
    335      -0.0385      2.00000
    336      -0.0126      2.00000
    337       0.0253      2.00000
    338       0.0253      2.00000
    339       0.0532      2.00000
    340       0.0679      2.00000
    341       0.0679      2.00000
    342       0.0968      2.00000
    343       0.1670      2.00000
    344       0.1670      2.00000
    345       0.1780      2.00000
    346       0.1968      2.00000
    347       0.1968      2.00000
    348       0.1971      2.00000
    349       0.2080      2.00000
    350       0.2944      2.00000
    351       0.2944      2.00000
    352       0.3334      2.00000
    353       0.3334      2.00000
    354       0.3497      2.00000
    355       0.3607      2.00000
    356       0.4114      2.00000
    357       0.4114      2.00000
    358       0.4933      2.00000
    359       0.4933      2.00000
    360       0.5515      2.00000
    361       0.6368      2.00000
    362       0.6517      2.00000
    363       0.6517      2.00000
    364       0.6811      2.00000
    365       0.6811      2.00000
    366       0.7107      2.00000
    367       0.8086      2.00000
    368       0.8086      2.00000
    369       0.8502      2.00000
    370       0.8502      2.00000
    371       0.9100      2.00000
    372       0.9343      2.00000
    373       0.9343      2.00000
    374       0.9713      2.00000
    375       0.9847      2.00000
    376       0.9847      2.00000
    377       1.0229      2.00000
    378       1.0229      2.00000
    379       1.0242      2.00000
    380       1.0395      2.00000
    381       1.0396      2.00000
    382       1.1136      2.00000
    383       1.1808      2.00000
    384       1.1808      2.00000
    385       1.1832      2.00000
    386       1.2255      2.00000
    387       1.2326      2.00000
    388       1.2326      2.00000
    389       1.2801      2.00000
    390       1.2801      2.00000
    391       1.2901      2.00000
    392       1.3178      2.00000
    393       1.3178      2.00000
    394       1.3674      2.00000
    395       1.3674      2.00000
    396       1.3862      2.00000
    397       1.4022      2.00000
    398       1.4022      2.00000
    399       1.4081      2.00000
    400       1.4327      2.00000
    401       1.4327      2.00000
    402       1.4377      2.00000
    403       1.4782      2.00000
    404       1.4782      2.00000
    405       1.4814      2.00000
    406       1.5141      2.00000
    407       1.5141      2.00000
    408       1.5416      2.00000
    409       1.5837      2.00000
    410       1.5837      2.00000
    411       1.6089      2.00000
    412       1.6089      2.00000
    413       1.6134      2.00000
    414       1.6584      2.00000
    415       1.6813      2.00000
    416       1.6813      2.00000
    417       1.7467      2.00000
    418       1.7467      2.00000
    419       1.7942      2.00000
    420       1.8584      2.00000
    421       1.9192      2.00000
    422       1.9192      2.00000
    423       1.9743      2.00000
    424       2.0057      2.00000
    425       2.0057      2.00000
    426       2.9585      2.00000
    427       2.9585      2.00000
    428       3.0478      2.00000
    429       6.2432      0.00000
    430       7.3087      0.00000
    431       7.8290      0.00000
    432       7.9537      0.00000
    433       7.9795      0.00000
    434       7.9795      0.00000
    435       8.0100      0.00000
    436       8.2475      0.00000
    437       8.3134      0.00000
    438       8.3134      0.00000
    439       8.3538      0.00000
    440       8.4416      0.00000
    441       8.4879      0.00000
    442       8.4936      0.00000
    443       8.4937      0.00000
    444       8.5235      0.00000
    445       8.5599      0.00000
    446       8.5599      0.00000
    447       8.6371      0.00000
    448       8.6371      0.00000
    449       8.6467      0.00000
    450       8.6871      0.00000
    451       8.6871      0.00000
    452       8.7039      0.00000
    453       8.7450      0.00000
    454       8.7450      0.00000
    455       8.7474      0.00000
    456       8.8076      0.00000
    457       8.8076      0.00000
    458       8.8163      0.00000
    459       8.8945      0.00000
    460       8.8945      0.00000
    461       8.9087      0.00000
    462       8.9435      0.00000
    463       8.9435      0.00000
    464       8.9440      0.00000
    465       9.0052      0.00000
    466       9.0052      0.00000
    467       9.0294      0.00000
    468       9.0780      0.00000
    469       9.0780      0.00000
    470       9.1055      0.00000
    471       9.1056      0.00000
    472       9.1739      0.00000
    473       9.1872      0.00000
    474       9.1872      0.00000
    475       9.1993      0.00000
    476       9.2182      0.00000
    477       9.2182      0.00000
    478       9.2417      0.00000
    479       9.2417      0.00000
    480       9.2934      0.00000
    481       9.3012      0.00000
    482       9.3012      0.00000
    483       9.3191      0.00000
    484       9.3279      0.00000
    485       9.3279      0.00000
    486       9.3645      0.00000
    487       9.3645      0.00000
    488       9.3917      0.00000
    489       9.3917      0.00000
    490       9.4276      0.00000
    491       9.4381      0.00000
    492       9.4381      0.00000
    493       9.4611      0.00000
    494       9.4611      0.00000
    495       9.4629      0.00000
    496       9.4956      0.00000
    497       9.4956      0.00000
    498       9.5230      0.00000
    499       9.5558      0.00000
    500       9.5558      0.00000
    501       9.5881      0.00000
    502       9.6110      0.00000
    503       9.6110      0.00000
    504       9.6499      0.00000
    505       9.6499      0.00000
    506       9.6641      0.00000
    507       9.6641      0.00000
    508       9.6679      0.00000
    509       9.7204      0.00000
    510       9.7204      0.00000
    511       9.7455      0.00000
    512       9.7456      0.00000
    513       9.7528      0.00000
    514       9.7748      0.00000
    515       9.7751      0.00000
    516       9.8056      0.00000
    517       9.8238      0.00000
    518       9.8278      0.00000
    519       9.8420      0.00000
    520       9.8621      0.00000
    521       9.8738      0.00000
    522       9.8980      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4744      2.00000
      2     -36.4730      2.00000
      3     -36.4727      2.00000
      4     -36.4683      2.00000
      5     -36.3895      2.00000
      6     -36.2101      2.00000
      7     -36.1582      2.00000
      8     -36.1313      2.00000
      9     -36.0757      2.00000
     10     -36.0410      2.00000
     11     -36.0022      2.00000
     12     -35.9727      2.00000
     13     -35.9692      2.00000
     14     -35.9692      2.00000
     15     -35.8754      2.00000
     16     -35.8546      2.00000
     17     -35.8519      2.00000
     18     -35.8519      2.00000
     19     -35.7807      2.00000
     20     -35.7657      2.00000
     21     -35.6993      2.00000
     22     -35.6572      2.00000
     23     -35.6544      2.00000
     24     -35.6544      2.00000
     25     -35.4688      2.00000
     26     -35.4656      2.00000
     27     -35.4656      2.00000
     28     -35.0697      2.00000
     29     -35.0613      2.00000
     30     -35.0613      2.00000
     31     -18.7369      2.00000
     32     -18.6677      2.00000
     33     -18.6140      2.00000
     34     -18.5855      2.00000
     35     -18.5100      2.00000
     36     -18.4787      2.00000
     37     -18.4024      2.00000
     38     -18.3206      2.00000
     39     -18.2782      2.00000
     40     -18.2162      2.00000
     41     -18.1795      2.00000
     42     -18.1346      2.00000
     43     -18.1200      2.00000
     44     -18.1004      2.00000
     45     -18.0868      2.00000
     46     -18.0484      2.00000
     47     -17.9601      2.00000
     48     -17.8990      2.00000
     49     -17.8308      2.00000
     50     -17.8145      2.00000
     51     -17.7544      2.00000
     52     -17.6852      2.00000
     53     -17.6627      2.00000
     54     -17.6023      2.00000
     55     -17.5901      2.00000
     56     -17.5790      2.00000
     57     -17.5678      2.00000
     58     -17.5533      2.00000
     59     -17.5182      2.00000
     60     -17.5018      2.00000
     61     -17.4577      2.00000
     62     -17.4521      2.00000
     63     -17.4259      2.00000
     64     -17.4063      2.00000
     65     -17.3760      2.00000
     66     -17.3489      2.00000
     67     -17.3317      2.00000
     68     -17.3181      2.00000
     69     -17.3071      2.00000
     70     -17.2876      2.00000
     71     -17.2752      2.00000
     72     -17.2682      2.00000
     73     -17.2575      2.00000
     74     -17.2416      2.00000
     75     -17.2306      2.00000
     76     -17.2233      2.00000
     77     -17.1873      2.00000
     78     -17.1728      2.00000
     79     -17.1535      2.00000
     80     -17.1453      2.00000
     81     -17.1384      2.00000
     82     -17.1222      2.00000
     83     -17.1139      2.00000
     84     -17.0973      2.00000
     85     -17.0875      2.00000
     86     -17.0788      2.00000
     87     -17.0713      2.00000
     88     -17.0636      2.00000
     89     -17.0582      2.00000
     90     -17.0504      2.00000
     91     -17.0386      2.00000
     92     -17.0227      2.00000
     93     -17.0124      2.00000
     94     -17.0023      2.00000
     95     -16.9875      2.00000
     96     -16.9791      2.00000
     97     -16.9587      2.00000
     98     -16.9498      2.00000
     99     -16.9291      2.00000
    100     -16.9252      2.00000
    101     -16.9077      2.00000
    102     -16.8958      2.00000
    103     -16.8827      2.00000
    104     -16.8777      2.00000
    105     -16.8715      2.00000
    106     -16.8547      2.00000
    107     -16.8460      2.00000
    108     -16.8287      2.00000
    109     -16.8200      2.00000
    110     -16.8025      2.00000
    111     -16.7803      2.00000
    112     -16.7721      2.00000
    113     -16.7616      2.00000
    114     -16.7555      2.00000
    115     -16.7367      2.00000
    116     -16.7186      2.00000
    117     -16.7125      2.00000
    118     -16.7037      2.00000
    119     -16.6806      2.00000
    120     -16.6413      2.00000
    121     -16.6251      2.00000
    122     -16.5995      2.00000
    123     -16.5761      2.00000
    124     -16.5727      2.00000
    125     -16.5515      2.00000
    126     -16.5215      2.00000
    127     -16.4794      2.00000
    128     -16.4291      2.00000
    129     -16.4203      2.00000
    130     -16.3904      2.00000
    131     -16.2967      2.00000
    132     -16.2894      2.00000
    133     -16.2765      2.00000
    134     -16.2702      2.00000
    135     -16.2446      2.00000
    136     -16.1872      2.00000
    137     -16.0781      2.00000
    138     -16.0390      2.00000
    139     -15.8502      2.00000
    140     -15.8304      2.00000
    141     -15.7829      2.00000
    142     -15.7282      2.00000
    143     -15.6914      2.00000
    144     -15.6736      2.00000
    145     -15.6497      2.00000
    146     -15.6274      2.00000
    147     -15.5970      2.00000
    148     -15.5454      2.00000
    149     -15.5245      2.00000
    150     -15.5044      2.00000
    151     -15.4907      2.00000
    152     -15.4599      2.00000
    153     -15.4485      2.00000
    154     -15.4432      2.00000
    155     -15.4225      2.00000
    156     -15.4199      2.00000
    157     -15.4142      2.00000
    158     -15.3986      2.00000
    159     -15.3813      2.00000
    160     -15.3134      2.00000
    161     -15.3001      2.00000
    162     -15.2956      2.00000
    163     -15.2739      2.00000
    164     -15.2541      2.00000
    165     -15.2367      2.00000
    166     -15.2314      2.00000
    167     -15.2064      2.00000
    168     -15.1927      2.00000
    169     -15.1759      2.00000
    170     -15.1638      2.00000
    171     -15.1359      2.00000
    172     -15.1295      2.00000
    173     -15.1135      2.00000
    174     -15.1042      2.00000
    175     -15.0808      2.00000
    176     -15.0602      2.00000
    177     -15.0474      2.00000
    178     -15.0264      2.00000
    179     -15.0166      2.00000
    180     -15.0151      2.00000
    181     -14.9969      2.00000
    182     -14.9737      2.00000
    183     -14.9617      2.00000
    184     -14.9536      2.00000
    185     -14.9450      2.00000
    186     -14.9234      2.00000
    187     -14.9123      2.00000
    188     -14.8797      2.00000
    189     -14.8633      2.00000
    190     -14.8587      2.00000
    191     -14.8328      2.00000
    192     -14.8018      2.00000
    193     -14.7922      2.00000
    194     -14.7760      2.00000
    195     -14.6633      2.00000
    196     -13.8920      2.00000
    197     -10.8785      2.00000
    198      -5.5061      2.00000
    199      -5.4249      2.00000
    200      -5.3549      2.00000
    201      -5.3036      2.00000
    202      -5.2058      2.00000
    203      -5.1813      2.00000
    204      -5.1260      2.00000
    205      -5.0296      2.00000
    206      -5.0102      2.00000
    207      -4.9541      2.00000
    208      -4.8823      2.00000
    209      -4.8547      2.00000
    210      -4.8326      2.00000
    211      -4.7582      2.00000
    212      -4.7348      2.00000
    213      -4.7127      2.00000
    214      -4.6394      2.00000
    215      -4.5784      2.00000
    216      -3.6541      2.00000
    217      -3.5538      2.00000
    218      -3.3883      2.00000
    219      -3.3562      2.00000
    220      -3.3090      2.00000
    221      -3.2563      2.00000
    222      -3.2049      2.00000
    223      -3.1736      2.00000
    224      -3.1675      2.00000
    225      -3.1176      2.00000
    226      -3.1077      2.00000
    227      -3.0817      2.00000
    228      -3.0668      2.00000
    229      -3.0465      2.00000
    230      -3.0098      2.00000
    231      -3.0056      2.00000
    232      -2.9790      2.00000
    233      -2.9696      2.00000
    234      -2.9329      2.00000
    235      -2.9253      2.00000
    236      -2.8966      2.00000
    237      -2.8824      2.00000
    238      -2.8492      2.00000
    239      -2.8138      2.00000
    240      -2.8081      2.00000
    241      -2.7859      2.00000
    242      -2.7837      2.00000
    243      -2.7626      2.00000
    244      -2.7385      2.00000
    245      -2.7359      2.00000
    246      -2.7072      2.00000
    247      -2.6872      2.00000
    248      -2.6471      2.00000
    249      -2.6349      2.00000
    250      -2.6208      2.00000
    251      -2.6119      2.00000
    252      -2.5758      2.00000
    253      -2.5654      2.00000
    254      -2.5603      2.00000
    255      -2.5165      2.00000
    256      -2.4980      2.00000
    257      -2.4788      2.00000
    258      -2.4589      2.00000
    259      -2.4392      2.00000
    260      -2.4232      2.00000
    261      -2.4051      2.00000
    262      -2.3910      2.00000
    263      -2.3509      2.00000
    264      -2.3002      2.00000
    265      -2.2673      2.00000
    266      -2.2575      2.00000
    267      -2.2082      2.00000
    268      -2.2038      2.00000
    269      -2.1418      2.00000
    270      -2.1308      2.00000
    271      -2.1136      2.00000
    272      -1.9827      2.00000
    273      -1.5114      2.00000
    274      -1.3687      2.00000
    275      -1.2795      2.00000
    276      -1.2113      2.00000
    277      -1.1840      2.00000
    278      -1.1665      2.00000
    279      -1.1513      2.00000
    280      -1.0463      2.00000
    281      -1.0035      2.00000
    282      -0.9863      2.00000
    283      -0.9571      2.00000
    284      -0.9359      2.00000
    285      -0.9036      2.00000
    286      -0.8733      2.00000
    287      -0.8505      2.00000
    288      -0.8332      2.00000
    289      -0.8162      2.00000
    290      -0.8049      2.00000
    291      -0.7858      2.00000
    292      -0.7709      2.00000
    293      -0.7594      2.00000
    294      -0.7493      2.00000
    295      -0.7146      2.00000
    296      -0.6991      2.00000
    297      -0.6871      2.00000
    298      -0.6492      2.00000
    299      -0.6383      2.00000
    300      -0.6108      2.00000
    301      -0.5961      2.00000
    302      -0.5732      2.00000
    303      -0.5608      2.00000
    304      -0.5360      2.00000
    305      -0.5237      2.00000
    306      -0.5155      2.00000
    307      -0.4909      2.00000
    308      -0.4757      2.00000
    309      -0.4504      2.00000
    310      -0.4446      2.00000
    311      -0.4297      2.00000
    312      -0.4133      2.00000
    313      -0.4118      2.00000
    314      -0.3798      2.00000
    315      -0.3629      2.00000
    316      -0.3563      2.00000
    317      -0.3391      2.00000
    318      -0.3315      2.00000
    319      -0.3105      2.00000
    320      -0.3076      2.00000
    321      -0.2859      2.00000
    322      -0.2475      2.00000
    323      -0.2394      2.00000
    324      -0.2189      2.00000
    325      -0.2126      2.00000
    326      -0.1953      2.00000
    327      -0.1849      2.00000
    328      -0.1797      2.00000
    329      -0.1503      2.00000
    330      -0.1335      2.00000
    331      -0.1155      2.00000
    332      -0.0919      2.00000
    333      -0.0820      2.00000
    334      -0.0659      2.00000
    335      -0.0510      2.00000
    336      -0.0441      2.00000
    337      -0.0110      2.00000
    338       0.0008      2.00000
    339       0.0347      2.00000
    340       0.0510      2.00000
    341       0.0622      2.00000
    342       0.0931      2.00000
    343       0.1122      2.00000
    344       0.1396      2.00000
    345       0.1777      2.00000
    346       0.1834      2.00000
    347       0.2039      2.00000
    348       0.2228      2.00000
    349       0.2515      2.00000
    350       0.2872      2.00000
    351       0.3184      2.00000
    352       0.3312      2.00000
    353       0.3599      2.00000
    354       0.3877      2.00000
    355       0.4331      2.00000
    356       0.4496      2.00000
    357       0.4639      2.00000
    358       0.4993      2.00000
    359       0.5377      2.00000
    360       0.5973      2.00000
    361       0.6087      2.00000
    362       0.6282      2.00000
    363       0.6350      2.00000
    364       0.6820      2.00000
    365       0.6876      2.00000
    366       0.7260      2.00000
    367       0.7838      2.00000
    368       0.7971      2.00000
    369       0.8292      2.00000
    370       0.8776      2.00000
    371       0.9028      2.00000
    372       0.9471      2.00000
    373       0.9542      2.00000
    374       0.9591      2.00000
    375       0.9810      2.00000
    376       0.9913      2.00000
    377       1.0223      2.00000
    378       1.0345      2.00000
    379       1.0482      2.00000
    380       1.0749      2.00000
    381       1.1265      2.00000
    382       1.1349      2.00000
    383       1.1455      2.00000
    384       1.1559      2.00000
    385       1.1607      2.00000
    386       1.1859      2.00000
    387       1.1950      2.00000
    388       1.2035      2.00000
    389       1.2390      2.00000
    390       1.2615      2.00000
    391       1.2853      2.00000
    392       1.3024      2.00000
    393       1.3183      2.00000
    394       1.3382      2.00000
    395       1.3519      2.00000
    396       1.3675      2.00000
    397       1.3729      2.00000
    398       1.3971      2.00000
    399       1.4132      2.00000
    400       1.4177      2.00000
    401       1.4334      2.00000
    402       1.4504      2.00000
    403       1.4657      2.00000
    404       1.4782      2.00000
    405       1.4832      2.00000
    406       1.5148      2.00000
    407       1.5467      2.00000
    408       1.5605      2.00000
    409       1.5805      2.00000
    410       1.5905      2.00000
    411       1.6102      2.00000
    412       1.6293      2.00000
    413       1.6396      2.00000
    414       1.6604      2.00000
    415       1.7012      2.00000
    416       1.7156      2.00000
    417       1.7268      2.00000
    418       1.7542      2.00000
    419       1.7765      2.00000
    420       1.7793      2.00000
    421       1.8389      2.00000
    422       1.8949      2.00000
    423       1.9491      2.00000
    424       1.9691      2.00000
    425       2.0101      2.00000
    426       2.8727      2.00000
    427       2.9281      2.00000
    428       3.0555      2.00000
    429       6.5116      0.00000
    430       7.7068      0.00000
    431       7.7766      0.00000
    432       7.8798      0.00000
    433       7.9825      0.00000
    434       8.1080      0.00000
    435       8.1224      0.00000
    436       8.1858      0.00000
    437       8.2946      0.00000
    438       8.3302      0.00000
    439       8.3681      0.00000
    440       8.3807      0.00000
    441       8.4135      0.00000
    442       8.4551      0.00000
    443       8.4874      0.00000
    444       8.5273      0.00000
    445       8.5416      0.00000
    446       8.5880      0.00000
    447       8.5958      0.00000
    448       8.6468      0.00000
    449       8.6557      0.00000
    450       8.6654      0.00000
    451       8.7192      0.00000
    452       8.7415      0.00000
    453       8.7697      0.00000
    454       8.7880      0.00000
    455       8.8061      0.00000
    456       8.8121      0.00000
    457       8.8595      0.00000
    458       8.8699      0.00000
    459       8.8727      0.00000
    460       8.9029      0.00000
    461       8.9231      0.00000
    462       8.9361      0.00000
    463       8.9462      0.00000
    464       8.9813      0.00000
    465       9.0042      0.00000
    466       9.0092      0.00000
    467       9.0249      0.00000
    468       9.0513      0.00000
    469       9.0717      0.00000
    470       9.0964      0.00000
    471       9.1274      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1623      0.00000
    475       9.1797      0.00000
    476       9.1945      0.00000
    477       9.2043      0.00000
    478       9.2146      0.00000
    479       9.2273      0.00000
    480       9.2416      0.00000
    481       9.2670      0.00000
    482       9.2803      0.00000
    483       9.2850      0.00000
    484       9.3022      0.00000
    485       9.3123      0.00000
    486       9.3246      0.00000
    487       9.3303      0.00000
    488       9.3583      0.00000
    489       9.3756      0.00000
    490       9.4071      0.00000
    491       9.4146      0.00000
    492       9.4383      0.00000
    493       9.4431      0.00000
    494       9.4520      0.00000
    495       9.4802      0.00000
    496       9.4856      0.00000
    497       9.4998      0.00000
    498       9.5091      0.00000
    499       9.5313      0.00000
    500       9.5432      0.00000
    501       9.5558      0.00000
    502       9.5710      0.00000
    503       9.5950      0.00000
    504       9.5973      0.00000
    505       9.6023      0.00000
    506       9.6306      0.00000
    507       9.6578      0.00000
    508       9.6651      0.00000
    509       9.6779      0.00000
    510       9.7162      0.00000
    511       9.7215      0.00000
    512       9.7276      0.00000
    513       9.7398      0.00000
    514       9.7564      0.00000
    515       9.7642      0.00000
    516       9.7742      0.00000
    517       9.7938      0.00000
    518       9.8070      0.00000
    519       9.8192      0.00000
    520       9.8461      0.00000
    521       9.8685      0.00000
    522       9.8962      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4744      2.00000
      2     -36.4730      2.00000
      3     -36.4727      2.00000
      4     -36.4683      2.00000
      5     -36.3895      2.00000
      6     -36.2101      2.00000
      7     -36.1582      2.00000
      8     -36.1313      2.00000
      9     -36.0757      2.00000
     10     -36.0410      2.00000
     11     -36.0022      2.00000
     12     -35.9727      2.00000
     13     -35.9692      2.00000
     14     -35.9692      2.00000
     15     -35.8754      2.00000
     16     -35.8546      2.00000
     17     -35.8519      2.00000
     18     -35.8519      2.00000
     19     -35.7807      2.00000
     20     -35.7657      2.00000
     21     -35.6993      2.00000
     22     -35.6572      2.00000
     23     -35.6544      2.00000
     24     -35.6544      2.00000
     25     -35.4688      2.00000
     26     -35.4656      2.00000
     27     -35.4656      2.00000
     28     -35.0697      2.00000
     29     -35.0613      2.00000
     30     -35.0613      2.00000
     31     -18.7369      2.00000
     32     -18.6677      2.00000
     33     -18.6140      2.00000
     34     -18.5855      2.00000
     35     -18.5100      2.00000
     36     -18.4787      2.00000
     37     -18.4024      2.00000
     38     -18.3206      2.00000
     39     -18.2782      2.00000
     40     -18.2162      2.00000
     41     -18.1795      2.00000
     42     -18.1346      2.00000
     43     -18.1200      2.00000
     44     -18.1004      2.00000
     45     -18.0868      2.00000
     46     -18.0483      2.00000
     47     -17.9601      2.00000
     48     -17.8990      2.00000
     49     -17.8308      2.00000
     50     -17.8145      2.00000
     51     -17.7544      2.00000
     52     -17.6852      2.00000
     53     -17.6627      2.00000
     54     -17.6023      2.00000
     55     -17.5901      2.00000
     56     -17.5790      2.00000
     57     -17.5678      2.00000
     58     -17.5533      2.00000
     59     -17.5182      2.00000
     60     -17.5018      2.00000
     61     -17.4577      2.00000
     62     -17.4521      2.00000
     63     -17.4259      2.00000
     64     -17.4063      2.00000
     65     -17.3760      2.00000
     66     -17.3489      2.00000
     67     -17.3317      2.00000
     68     -17.3181      2.00000
     69     -17.3071      2.00000
     70     -17.2876      2.00000
     71     -17.2752      2.00000
     72     -17.2682      2.00000
     73     -17.2575      2.00000
     74     -17.2416      2.00000
     75     -17.2306      2.00000
     76     -17.2233      2.00000
     77     -17.1873      2.00000
     78     -17.1728      2.00000
     79     -17.1535      2.00000
     80     -17.1453      2.00000
     81     -17.1384      2.00000
     82     -17.1222      2.00000
     83     -17.1139      2.00000
     84     -17.0973      2.00000
     85     -17.0875      2.00000
     86     -17.0788      2.00000
     87     -17.0713      2.00000
     88     -17.0636      2.00000
     89     -17.0582      2.00000
     90     -17.0504      2.00000
     91     -17.0386      2.00000
     92     -17.0227      2.00000
     93     -17.0124      2.00000
     94     -17.0023      2.00000
     95     -16.9875      2.00000
     96     -16.9791      2.00000
     97     -16.9587      2.00000
     98     -16.9498      2.00000
     99     -16.9291      2.00000
    100     -16.9253      2.00000
    101     -16.9077      2.00000
    102     -16.8958      2.00000
    103     -16.8827      2.00000
    104     -16.8777      2.00000
    105     -16.8715      2.00000
    106     -16.8547      2.00000
    107     -16.8460      2.00000
    108     -16.8287      2.00000
    109     -16.8200      2.00000
    110     -16.8025      2.00000
    111     -16.7803      2.00000
    112     -16.7721      2.00000
    113     -16.7616      2.00000
    114     -16.7555      2.00000
    115     -16.7367      2.00000
    116     -16.7186      2.00000
    117     -16.7125      2.00000
    118     -16.7037      2.00000
    119     -16.6806      2.00000
    120     -16.6413      2.00000
    121     -16.6251      2.00000
    122     -16.5995      2.00000
    123     -16.5761      2.00000
    124     -16.5727      2.00000
    125     -16.5515      2.00000
    126     -16.5215      2.00000
    127     -16.4794      2.00000
    128     -16.4291      2.00000
    129     -16.4203      2.00000
    130     -16.3904      2.00000
    131     -16.2967      2.00000
    132     -16.2894      2.00000
    133     -16.2765      2.00000
    134     -16.2702      2.00000
    135     -16.2446      2.00000
    136     -16.1872      2.00000
    137     -16.0781      2.00000
    138     -16.0390      2.00000
    139     -15.8502      2.00000
    140     -15.8304      2.00000
    141     -15.7829      2.00000
    142     -15.7282      2.00000
    143     -15.6914      2.00000
    144     -15.6736      2.00000
    145     -15.6497      2.00000
    146     -15.6274      2.00000
    147     -15.5970      2.00000
    148     -15.5454      2.00000
    149     -15.5245      2.00000
    150     -15.5044      2.00000
    151     -15.4907      2.00000
    152     -15.4599      2.00000
    153     -15.4485      2.00000
    154     -15.4432      2.00000
    155     -15.4225      2.00000
    156     -15.4199      2.00000
    157     -15.4142      2.00000
    158     -15.3986      2.00000
    159     -15.3813      2.00000
    160     -15.3134      2.00000
    161     -15.3001      2.00000
    162     -15.2956      2.00000
    163     -15.2739      2.00000
    164     -15.2541      2.00000
    165     -15.2367      2.00000
    166     -15.2314      2.00000
    167     -15.2064      2.00000
    168     -15.1927      2.00000
    169     -15.1759      2.00000
    170     -15.1638      2.00000
    171     -15.1359      2.00000
    172     -15.1295      2.00000
    173     -15.1135      2.00000
    174     -15.1042      2.00000
    175     -15.0808      2.00000
    176     -15.0602      2.00000
    177     -15.0474      2.00000
    178     -15.0264      2.00000
    179     -15.0165      2.00000
    180     -15.0151      2.00000
    181     -14.9969      2.00000
    182     -14.9737      2.00000
    183     -14.9617      2.00000
    184     -14.9536      2.00000
    185     -14.9450      2.00000
    186     -14.9234      2.00000
    187     -14.9123      2.00000
    188     -14.8797      2.00000
    189     -14.8633      2.00000
    190     -14.8587      2.00000
    191     -14.8328      2.00000
    192     -14.8018      2.00000
    193     -14.7922      2.00000
    194     -14.7760      2.00000
    195     -14.6633      2.00000
    196     -13.8920      2.00000
    197     -10.8785      2.00000
    198      -5.5061      2.00000
    199      -5.4249      2.00000
    200      -5.3549      2.00000
    201      -5.3036      2.00000
    202      -5.2058      2.00000
    203      -5.1813      2.00000
    204      -5.1260      2.00000
    205      -5.0296      2.00000
    206      -5.0102      2.00000
    207      -4.9541      2.00000
    208      -4.8823      2.00000
    209      -4.8547      2.00000
    210      -4.8326      2.00000
    211      -4.7582      2.00000
    212      -4.7348      2.00000
    213      -4.7127      2.00000
    214      -4.6394      2.00000
    215      -4.5784      2.00000
    216      -3.6541      2.00000
    217      -3.5538      2.00000
    218      -3.3883      2.00000
    219      -3.3562      2.00000
    220      -3.3090      2.00000
    221      -3.2563      2.00000
    222      -3.2049      2.00000
    223      -3.1736      2.00000
    224      -3.1675      2.00000
    225      -3.1176      2.00000
    226      -3.1077      2.00000
    227      -3.0817      2.00000
    228      -3.0668      2.00000
    229      -3.0465      2.00000
    230      -3.0098      2.00000
    231      -3.0056      2.00000
    232      -2.9790      2.00000
    233      -2.9696      2.00000
    234      -2.9329      2.00000
    235      -2.9253      2.00000
    236      -2.8966      2.00000
    237      -2.8824      2.00000
    238      -2.8492      2.00000
    239      -2.8138      2.00000
    240      -2.8081      2.00000
    241      -2.7859      2.00000
    242      -2.7837      2.00000
    243      -2.7626      2.00000
    244      -2.7385      2.00000
    245      -2.7359      2.00000
    246      -2.7072      2.00000
    247      -2.6872      2.00000
    248      -2.6471      2.00000
    249      -2.6349      2.00000
    250      -2.6208      2.00000
    251      -2.6119      2.00000
    252      -2.5758      2.00000
    253      -2.5654      2.00000
    254      -2.5603      2.00000
    255      -2.5165      2.00000
    256      -2.4980      2.00000
    257      -2.4788      2.00000
    258      -2.4589      2.00000
    259      -2.4392      2.00000
    260      -2.4232      2.00000
    261      -2.4051      2.00000
    262      -2.3910      2.00000
    263      -2.3509      2.00000
    264      -2.3002      2.00000
    265      -2.2673      2.00000
    266      -2.2575      2.00000
    267      -2.2082      2.00000
    268      -2.2038      2.00000
    269      -2.1418      2.00000
    270      -2.1308      2.00000
    271      -2.1136      2.00000
    272      -1.9827      2.00000
    273      -1.5114      2.00000
    274      -1.3687      2.00000
    275      -1.2795      2.00000
    276      -1.2113      2.00000
    277      -1.1840      2.00000
    278      -1.1665      2.00000
    279      -1.1513      2.00000
    280      -1.0463      2.00000
    281      -1.0035      2.00000
    282      -0.9863      2.00000
    283      -0.9571      2.00000
    284      -0.9359      2.00000
    285      -0.9036      2.00000
    286      -0.8733      2.00000
    287      -0.8505      2.00000
    288      -0.8332      2.00000
    289      -0.8162      2.00000
    290      -0.8049      2.00000
    291      -0.7858      2.00000
    292      -0.7709      2.00000
    293      -0.7594      2.00000
    294      -0.7493      2.00000
    295      -0.7146      2.00000
    296      -0.6991      2.00000
    297      -0.6871      2.00000
    298      -0.6492      2.00000
    299      -0.6383      2.00000
    300      -0.6108      2.00000
    301      -0.5961      2.00000
    302      -0.5732      2.00000
    303      -0.5608      2.00000
    304      -0.5360      2.00000
    305      -0.5237      2.00000
    306      -0.5155      2.00000
    307      -0.4909      2.00000
    308      -0.4757      2.00000
    309      -0.4504      2.00000
    310      -0.4446      2.00000
    311      -0.4297      2.00000
    312      -0.4133      2.00000
    313      -0.4118      2.00000
    314      -0.3798      2.00000
    315      -0.3629      2.00000
    316      -0.3563      2.00000
    317      -0.3391      2.00000
    318      -0.3315      2.00000
    319      -0.3105      2.00000
    320      -0.3076      2.00000
    321      -0.2859      2.00000
    322      -0.2475      2.00000
    323      -0.2394      2.00000
    324      -0.2189      2.00000
    325      -0.2126      2.00000
    326      -0.1953      2.00000
    327      -0.1849      2.00000
    328      -0.1797      2.00000
    329      -0.1503      2.00000
    330      -0.1335      2.00000
    331      -0.1155      2.00000
    332      -0.0919      2.00000
    333      -0.0820      2.00000
    334      -0.0659      2.00000
    335      -0.0510      2.00000
    336      -0.0441      2.00000
    337      -0.0110      2.00000
    338       0.0008      2.00000
    339       0.0347      2.00000
    340       0.0510      2.00000
    341       0.0622      2.00000
    342       0.0931      2.00000
    343       0.1122      2.00000
    344       0.1396      2.00000
    345       0.1777      2.00000
    346       0.1834      2.00000
    347       0.2039      2.00000
    348       0.2228      2.00000
    349       0.2515      2.00000
    350       0.2872      2.00000
    351       0.3184      2.00000
    352       0.3312      2.00000
    353       0.3599      2.00000
    354       0.3877      2.00000
    355       0.4331      2.00000
    356       0.4496      2.00000
    357       0.4639      2.00000
    358       0.4993      2.00000
    359       0.5377      2.00000
    360       0.5973      2.00000
    361       0.6087      2.00000
    362       0.6282      2.00000
    363       0.6350      2.00000
    364       0.6820      2.00000
    365       0.6876      2.00000
    366       0.7260      2.00000
    367       0.7838      2.00000
    368       0.7971      2.00000
    369       0.8293      2.00000
    370       0.8776      2.00000
    371       0.9028      2.00000
    372       0.9471      2.00000
    373       0.9542      2.00000
    374       0.9591      2.00000
    375       0.9810      2.00000
    376       0.9913      2.00000
    377       1.0223      2.00000
    378       1.0345      2.00000
    379       1.0482      2.00000
    380       1.0749      2.00000
    381       1.1265      2.00000
    382       1.1349      2.00000
    383       1.1455      2.00000
    384       1.1559      2.00000
    385       1.1607      2.00000
    386       1.1859      2.00000
    387       1.1950      2.00000
    388       1.2035      2.00000
    389       1.2390      2.00000
    390       1.2615      2.00000
    391       1.2852      2.00000
    392       1.3024      2.00000
    393       1.3183      2.00000
    394       1.3382      2.00000
    395       1.3519      2.00000
    396       1.3675      2.00000
    397       1.3729      2.00000
    398       1.3971      2.00000
    399       1.4132      2.00000
    400       1.4177      2.00000
    401       1.4334      2.00000
    402       1.4504      2.00000
    403       1.4657      2.00000
    404       1.4782      2.00000
    405       1.4832      2.00000
    406       1.5148      2.00000
    407       1.5467      2.00000
    408       1.5605      2.00000
    409       1.5805      2.00000
    410       1.5905      2.00000
    411       1.6102      2.00000
    412       1.6293      2.00000
    413       1.6396      2.00000
    414       1.6604      2.00000
    415       1.7012      2.00000
    416       1.7156      2.00000
    417       1.7268      2.00000
    418       1.7542      2.00000
    419       1.7765      2.00000
    420       1.7793      2.00000
    421       1.8389      2.00000
    422       1.8949      2.00000
    423       1.9491      2.00000
    424       1.9691      2.00000
    425       2.0101      2.00000
    426       2.8727      2.00000
    427       2.9281      2.00000
    428       3.0555      2.00000
    429       6.5116      0.00000
    430       7.7068      0.00000
    431       7.7766      0.00000
    432       7.8798      0.00000
    433       7.9825      0.00000
    434       8.1079      0.00000
    435       8.1224      0.00000
    436       8.1858      0.00000
    437       8.2946      0.00000
    438       8.3302      0.00000
    439       8.3681      0.00000
    440       8.3807      0.00000
    441       8.4135      0.00000
    442       8.4551      0.00000
    443       8.4874      0.00000
    444       8.5273      0.00000
    445       8.5416      0.00000
    446       8.5880      0.00000
    447       8.5958      0.00000
    448       8.6468      0.00000
    449       8.6557      0.00000
    450       8.6654      0.00000
    451       8.7192      0.00000
    452       8.7415      0.00000
    453       8.7697      0.00000
    454       8.7880      0.00000
    455       8.8061      0.00000
    456       8.8121      0.00000
    457       8.8595      0.00000
    458       8.8699      0.00000
    459       8.8727      0.00000
    460       8.9029      0.00000
    461       8.9231      0.00000
    462       8.9361      0.00000
    463       8.9462      0.00000
    464       8.9813      0.00000
    465       9.0042      0.00000
    466       9.0092      0.00000
    467       9.0249      0.00000
    468       9.0513      0.00000
    469       9.0717      0.00000
    470       9.0964      0.00000
    471       9.1274      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1623      0.00000
    475       9.1797      0.00000
    476       9.1945      0.00000
    477       9.2043      0.00000
    478       9.2146      0.00000
    479       9.2273      0.00000
    480       9.2416      0.00000
    481       9.2670      0.00000
    482       9.2803      0.00000
    483       9.2850      0.00000
    484       9.3022      0.00000
    485       9.3123      0.00000
    486       9.3246      0.00000
    487       9.3303      0.00000
    488       9.3583      0.00000
    489       9.3756      0.00000
    490       9.4071      0.00000
    491       9.4146      0.00000
    492       9.4383      0.00000
    493       9.4431      0.00000
    494       9.4520      0.00000
    495       9.4802      0.00000
    496       9.4856      0.00000
    497       9.4998      0.00000
    498       9.5091      0.00000
    499       9.5313      0.00000
    500       9.5432      0.00000
    501       9.5558      0.00000
    502       9.5710      0.00000
    503       9.5950      0.00000
    504       9.5972      0.00000
    505       9.6023      0.00000
    506       9.6306      0.00000
    507       9.6578      0.00000
    508       9.6651      0.00000
    509       9.6779      0.00000
    510       9.7162      0.00000
    511       9.7215      0.00000
    512       9.7276      0.00000
    513       9.7398      0.00000
    514       9.7564      0.00000
    515       9.7642      0.00000
    516       9.7742      0.00000
    517       9.7942      0.00000
    518       9.8068      0.00000
    519       9.8190      0.00000
    520       9.8410      0.00000
    521       9.8661      0.00000
    522       9.8822      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4744      2.00000
      2     -36.4730      2.00000
      3     -36.4727      2.00000
      4     -36.4683      2.00000
      5     -36.3895      2.00000
      6     -36.2101      2.00000
      7     -36.1582      2.00000
      8     -36.1313      2.00000
      9     -36.0757      2.00000
     10     -36.0410      2.00000
     11     -36.0022      2.00000
     12     -35.9727      2.00000
     13     -35.9692      2.00000
     14     -35.9692      2.00000
     15     -35.8754      2.00000
     16     -35.8546      2.00000
     17     -35.8519      2.00000
     18     -35.8519      2.00000
     19     -35.7807      2.00000
     20     -35.7657      2.00000
     21     -35.6993      2.00000
     22     -35.6572      2.00000
     23     -35.6544      2.00000
     24     -35.6544      2.00000
     25     -35.4688      2.00000
     26     -35.4656      2.00000
     27     -35.4656      2.00000
     28     -35.0697      2.00000
     29     -35.0613      2.00000
     30     -35.0613      2.00000
     31     -18.7369      2.00000
     32     -18.6677      2.00000
     33     -18.6140      2.00000
     34     -18.5855      2.00000
     35     -18.5100      2.00000
     36     -18.4787      2.00000
     37     -18.4024      2.00000
     38     -18.3206      2.00000
     39     -18.2782      2.00000
     40     -18.2162      2.00000
     41     -18.1795      2.00000
     42     -18.1346      2.00000
     43     -18.1200      2.00000
     44     -18.1004      2.00000
     45     -18.0868      2.00000
     46     -18.0484      2.00000
     47     -17.9601      2.00000
     48     -17.8990      2.00000
     49     -17.8308      2.00000
     50     -17.8145      2.00000
     51     -17.7544      2.00000
     52     -17.6852      2.00000
     53     -17.6627      2.00000
     54     -17.6023      2.00000
     55     -17.5901      2.00000
     56     -17.5790      2.00000
     57     -17.5678      2.00000
     58     -17.5533      2.00000
     59     -17.5182      2.00000
     60     -17.5018      2.00000
     61     -17.4577      2.00000
     62     -17.4521      2.00000
     63     -17.4259      2.00000
     64     -17.4063      2.00000
     65     -17.3760      2.00000
     66     -17.3489      2.00000
     67     -17.3317      2.00000
     68     -17.3181      2.00000
     69     -17.3071      2.00000
     70     -17.2876      2.00000
     71     -17.2752      2.00000
     72     -17.2682      2.00000
     73     -17.2575      2.00000
     74     -17.2416      2.00000
     75     -17.2306      2.00000
     76     -17.2233      2.00000
     77     -17.1873      2.00000
     78     -17.1728      2.00000
     79     -17.1535      2.00000
     80     -17.1453      2.00000
     81     -17.1384      2.00000
     82     -17.1222      2.00000
     83     -17.1139      2.00000
     84     -17.0973      2.00000
     85     -17.0875      2.00000
     86     -17.0788      2.00000
     87     -17.0713      2.00000
     88     -17.0636      2.00000
     89     -17.0582      2.00000
     90     -17.0504      2.00000
     91     -17.0386      2.00000
     92     -17.0227      2.00000
     93     -17.0124      2.00000
     94     -17.0023      2.00000
     95     -16.9875      2.00000
     96     -16.9791      2.00000
     97     -16.9587      2.00000
     98     -16.9498      2.00000
     99     -16.9291      2.00000
    100     -16.9252      2.00000
    101     -16.9077      2.00000
    102     -16.8958      2.00000
    103     -16.8827      2.00000
    104     -16.8777      2.00000
    105     -16.8715      2.00000
    106     -16.8547      2.00000
    107     -16.8460      2.00000
    108     -16.8287      2.00000
    109     -16.8200      2.00000
    110     -16.8025      2.00000
    111     -16.7803      2.00000
    112     -16.7721      2.00000
    113     -16.7616      2.00000
    114     -16.7555      2.00000
    115     -16.7367      2.00000
    116     -16.7186      2.00000
    117     -16.7125      2.00000
    118     -16.7037      2.00000
    119     -16.6806      2.00000
    120     -16.6413      2.00000
    121     -16.6251      2.00000
    122     -16.5995      2.00000
    123     -16.5761      2.00000
    124     -16.5727      2.00000
    125     -16.5515      2.00000
    126     -16.5215      2.00000
    127     -16.4794      2.00000
    128     -16.4291      2.00000
    129     -16.4203      2.00000
    130     -16.3904      2.00000
    131     -16.2967      2.00000
    132     -16.2894      2.00000
    133     -16.2765      2.00000
    134     -16.2702      2.00000
    135     -16.2446      2.00000
    136     -16.1872      2.00000
    137     -16.0781      2.00000
    138     -16.0390      2.00000
    139     -15.8502      2.00000
    140     -15.8304      2.00000
    141     -15.7829      2.00000
    142     -15.7282      2.00000
    143     -15.6914      2.00000
    144     -15.6736      2.00000
    145     -15.6497      2.00000
    146     -15.6274      2.00000
    147     -15.5970      2.00000
    148     -15.5454      2.00000
    149     -15.5245      2.00000
    150     -15.5044      2.00000
    151     -15.4907      2.00000
    152     -15.4599      2.00000
    153     -15.4485      2.00000
    154     -15.4432      2.00000
    155     -15.4225      2.00000
    156     -15.4199      2.00000
    157     -15.4142      2.00000
    158     -15.3986      2.00000
    159     -15.3813      2.00000
    160     -15.3134      2.00000
    161     -15.3001      2.00000
    162     -15.2956      2.00000
    163     -15.2739      2.00000
    164     -15.2541      2.00000
    165     -15.2367      2.00000
    166     -15.2314      2.00000
    167     -15.2064      2.00000
    168     -15.1927      2.00000
    169     -15.1759      2.00000
    170     -15.1638      2.00000
    171     -15.1359      2.00000
    172     -15.1295      2.00000
    173     -15.1135      2.00000
    174     -15.1042      2.00000
    175     -15.0808      2.00000
    176     -15.0602      2.00000
    177     -15.0474      2.00000
    178     -15.0264      2.00000
    179     -15.0166      2.00000
    180     -15.0151      2.00000
    181     -14.9969      2.00000
    182     -14.9737      2.00000
    183     -14.9617      2.00000
    184     -14.9536      2.00000
    185     -14.9450      2.00000
    186     -14.9234      2.00000
    187     -14.9123      2.00000
    188     -14.8797      2.00000
    189     -14.8633      2.00000
    190     -14.8587      2.00000
    191     -14.8328      2.00000
    192     -14.8018      2.00000
    193     -14.7922      2.00000
    194     -14.7760      2.00000
    195     -14.6633      2.00000
    196     -13.8920      2.00000
    197     -10.8785      2.00000
    198      -5.5061      2.00000
    199      -5.4249      2.00000
    200      -5.3549      2.00000
    201      -5.3036      2.00000
    202      -5.2058      2.00000
    203      -5.1813      2.00000
    204      -5.1260      2.00000
    205      -5.0296      2.00000
    206      -5.0102      2.00000
    207      -4.9541      2.00000
    208      -4.8823      2.00000
    209      -4.8547      2.00000
    210      -4.8326      2.00000
    211      -4.7582      2.00000
    212      -4.7348      2.00000
    213      -4.7127      2.00000
    214      -4.6394      2.00000
    215      -4.5784      2.00000
    216      -3.6541      2.00000
    217      -3.5538      2.00000
    218      -3.3883      2.00000
    219      -3.3562      2.00000
    220      -3.3090      2.00000
    221      -3.2563      2.00000
    222      -3.2049      2.00000
    223      -3.1736      2.00000
    224      -3.1675      2.00000
    225      -3.1176      2.00000
    226      -3.1077      2.00000
    227      -3.0817      2.00000
    228      -3.0668      2.00000
    229      -3.0465      2.00000
    230      -3.0098      2.00000
    231      -3.0056      2.00000
    232      -2.9790      2.00000
    233      -2.9696      2.00000
    234      -2.9329      2.00000
    235      -2.9253      2.00000
    236      -2.8966      2.00000
    237      -2.8824      2.00000
    238      -2.8492      2.00000
    239      -2.8138      2.00000
    240      -2.8081      2.00000
    241      -2.7859      2.00000
    242      -2.7837      2.00000
    243      -2.7626      2.00000
    244      -2.7385      2.00000
    245      -2.7359      2.00000
    246      -2.7072      2.00000
    247      -2.6872      2.00000
    248      -2.6471      2.00000
    249      -2.6349      2.00000
    250      -2.6208      2.00000
    251      -2.6119      2.00000
    252      -2.5758      2.00000
    253      -2.5654      2.00000
    254      -2.5603      2.00000
    255      -2.5165      2.00000
    256      -2.4980      2.00000
    257      -2.4788      2.00000
    258      -2.4589      2.00000
    259      -2.4392      2.00000
    260      -2.4232      2.00000
    261      -2.4051      2.00000
    262      -2.3910      2.00000
    263      -2.3509      2.00000
    264      -2.3002      2.00000
    265      -2.2673      2.00000
    266      -2.2575      2.00000
    267      -2.2082      2.00000
    268      -2.2038      2.00000
    269      -2.1418      2.00000
    270      -2.1308      2.00000
    271      -2.1136      2.00000
    272      -1.9827      2.00000
    273      -1.5114      2.00000
    274      -1.3687      2.00000
    275      -1.2795      2.00000
    276      -1.2113      2.00000
    277      -1.1840      2.00000
    278      -1.1665      2.00000
    279      -1.1513      2.00000
    280      -1.0463      2.00000
    281      -1.0035      2.00000
    282      -0.9863      2.00000
    283      -0.9571      2.00000
    284      -0.9359      2.00000
    285      -0.9036      2.00000
    286      -0.8733      2.00000
    287      -0.8505      2.00000
    288      -0.8332      2.00000
    289      -0.8162      2.00000
    290      -0.8049      2.00000
    291      -0.7858      2.00000
    292      -0.7709      2.00000
    293      -0.7594      2.00000
    294      -0.7493      2.00000
    295      -0.7146      2.00000
    296      -0.6991      2.00000
    297      -0.6871      2.00000
    298      -0.6492      2.00000
    299      -0.6383      2.00000
    300      -0.6108      2.00000
    301      -0.5961      2.00000
    302      -0.5732      2.00000
    303      -0.5608      2.00000
    304      -0.5360      2.00000
    305      -0.5237      2.00000
    306      -0.5155      2.00000
    307      -0.4909      2.00000
    308      -0.4757      2.00000
    309      -0.4504      2.00000
    310      -0.4446      2.00000
    311      -0.4297      2.00000
    312      -0.4133      2.00000
    313      -0.4118      2.00000
    314      -0.3798      2.00000
    315      -0.3629      2.00000
    316      -0.3563      2.00000
    317      -0.3391      2.00000
    318      -0.3315      2.00000
    319      -0.3105      2.00000
    320      -0.3076      2.00000
    321      -0.2859      2.00000
    322      -0.2475      2.00000
    323      -0.2394      2.00000
    324      -0.2189      2.00000
    325      -0.2126      2.00000
    326      -0.1953      2.00000
    327      -0.1849      2.00000
    328      -0.1797      2.00000
    329      -0.1503      2.00000
    330      -0.1335      2.00000
    331      -0.1155      2.00000
    332      -0.0919      2.00000
    333      -0.0820      2.00000
    334      -0.0659      2.00000
    335      -0.0510      2.00000
    336      -0.0441      2.00000
    337      -0.0110      2.00000
    338       0.0008      2.00000
    339       0.0347      2.00000
    340       0.0510      2.00000
    341       0.0622      2.00000
    342       0.0931      2.00000
    343       0.1122      2.00000
    344       0.1396      2.00000
    345       0.1777      2.00000
    346       0.1834      2.00000
    347       0.2039      2.00000
    348       0.2228      2.00000
    349       0.2515      2.00000
    350       0.2872      2.00000
    351       0.3184      2.00000
    352       0.3312      2.00000
    353       0.3599      2.00000
    354       0.3877      2.00000
    355       0.4331      2.00000
    356       0.4496      2.00000
    357       0.4639      2.00000
    358       0.4993      2.00000
    359       0.5377      2.00000
    360       0.5973      2.00000
    361       0.6087      2.00000
    362       0.6282      2.00000
    363       0.6350      2.00000
    364       0.6820      2.00000
    365       0.6876      2.00000
    366       0.7260      2.00000
    367       0.7838      2.00000
    368       0.7971      2.00000
    369       0.8293      2.00000
    370       0.8776      2.00000
    371       0.9028      2.00000
    372       0.9471      2.00000
    373       0.9542      2.00000
    374       0.9591      2.00000
    375       0.9810      2.00000
    376       0.9913      2.00000
    377       1.0223      2.00000
    378       1.0345      2.00000
    379       1.0482      2.00000
    380       1.0749      2.00000
    381       1.1265      2.00000
    382       1.1349      2.00000
    383       1.1455      2.00000
    384       1.1559      2.00000
    385       1.1607      2.00000
    386       1.1859      2.00000
    387       1.1950      2.00000
    388       1.2035      2.00000
    389       1.2390      2.00000
    390       1.2615      2.00000
    391       1.2853      2.00000
    392       1.3024      2.00000
    393       1.3183      2.00000
    394       1.3382      2.00000
    395       1.3519      2.00000
    396       1.3675      2.00000
    397       1.3729      2.00000
    398       1.3971      2.00000
    399       1.4132      2.00000
    400       1.4177      2.00000
    401       1.4334      2.00000
    402       1.4504      2.00000
    403       1.4657      2.00000
    404       1.4782      2.00000
    405       1.4832      2.00000
    406       1.5148      2.00000
    407       1.5467      2.00000
    408       1.5605      2.00000
    409       1.5805      2.00000
    410       1.5905      2.00000
    411       1.6102      2.00000
    412       1.6293      2.00000
    413       1.6396      2.00000
    414       1.6604      2.00000
    415       1.7012      2.00000
    416       1.7156      2.00000
    417       1.7268      2.00000
    418       1.7542      2.00000
    419       1.7765      2.00000
    420       1.7793      2.00000
    421       1.8389      2.00000
    422       1.8949      2.00000
    423       1.9491      2.00000
    424       1.9691      2.00000
    425       2.0101      2.00000
    426       2.8727      2.00000
    427       2.9281      2.00000
    428       3.0555      2.00000
    429       6.5116      0.00000
    430       7.7068      0.00000
    431       7.7766      0.00000
    432       7.8798      0.00000
    433       7.9825      0.00000
    434       8.1080      0.00000
    435       8.1224      0.00000
    436       8.1858      0.00000
    437       8.2946      0.00000
    438       8.3302      0.00000
    439       8.3681      0.00000
    440       8.3807      0.00000
    441       8.4135      0.00000
    442       8.4551      0.00000
    443       8.4874      0.00000
    444       8.5273      0.00000
    445       8.5416      0.00000
    446       8.5880      0.00000
    447       8.5958      0.00000
    448       8.6468      0.00000
    449       8.6557      0.00000
    450       8.6654      0.00000
    451       8.7192      0.00000
    452       8.7415      0.00000
    453       8.7697      0.00000
    454       8.7880      0.00000
    455       8.8061      0.00000
    456       8.8121      0.00000
    457       8.8595      0.00000
    458       8.8699      0.00000
    459       8.8727      0.00000
    460       8.9029      0.00000
    461       8.9231      0.00000
    462       8.9361      0.00000
    463       8.9462      0.00000
    464       8.9813      0.00000
    465       9.0042      0.00000
    466       9.0092      0.00000
    467       9.0249      0.00000
    468       9.0513      0.00000
    469       9.0717      0.00000
    470       9.0964      0.00000
    471       9.1274      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1623      0.00000
    475       9.1797      0.00000
    476       9.1945      0.00000
    477       9.2043      0.00000
    478       9.2146      0.00000
    479       9.2273      0.00000
    480       9.2416      0.00000
    481       9.2670      0.00000
    482       9.2803      0.00000
    483       9.2850      0.00000
    484       9.3022      0.00000
    485       9.3123      0.00000
    486       9.3246      0.00000
    487       9.3303      0.00000
    488       9.3583      0.00000
    489       9.3756      0.00000
    490       9.4071      0.00000
    491       9.4146      0.00000
    492       9.4383      0.00000
    493       9.4431      0.00000
    494       9.4520      0.00000
    495       9.4802      0.00000
    496       9.4856      0.00000
    497       9.4998      0.00000
    498       9.5091      0.00000
    499       9.5313      0.00000
    500       9.5432      0.00000
    501       9.5558      0.00000
    502       9.5710      0.00000
    503       9.5950      0.00000
    504       9.5972      0.00000
    505       9.6023      0.00000
    506       9.6306      0.00000
    507       9.6578      0.00000
    508       9.6651      0.00000
    509       9.6779      0.00000
    510       9.7162      0.00000
    511       9.7215      0.00000
    512       9.7276      0.00000
    513       9.7398      0.00000
    514       9.7564      0.00000
    515       9.7642      0.00000
    516       9.7743      0.00000
    517       9.7936      0.00000
    518       9.8069      0.00000
    519       9.8199      0.00000
    520       9.8402      0.00000
    521       9.8799      0.00000
    522       9.8896      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
 12.371 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.371  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.559   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.239   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.380  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.289
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.263  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.263  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.26: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16533.73491-16533.72872-15386.59496     0.00025    -0.00160    -0.00105
  Hartree  5747.48883  5747.49249  6350.14875     0.00105    -0.00093    -0.00016
  E(xc)   -4016.80629 -4016.80641 -4012.49494    -0.00012    -0.00000    -0.00000
  Local   -2327.31427 -2327.32714 -4037.78729    -0.00417     0.00246     0.00122
  n-local -2152.96574 -2152.96532 -2165.13296     0.00106     0.00004    -0.00005
  augment  1155.39737  1155.39956  1157.98409     0.00110     0.00001     0.00000
  Kinetic 14970.09500 14970.09421 14933.09884    -0.00032     0.00008     0.00006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.77359   -42.77490   -45.71203    -0.00114     0.00005     0.00002
  in kB     -41.82714   -41.82842   -44.70056    -0.00112     0.00005     0.00002
  external pressure =      -42.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.935E+02 0.274E+01 0.110E+03   -.111E+03 0.699E+01 -.136E+03   0.170E+02 -.973E+01 0.264E+02   -.360E-03 -.910E-04 -.289E-03
   0.826E+02 0.595E+01 0.626E+02   -.999E+02 0.359E+01 -.903E+02   0.173E+02 -.954E+01 0.277E+02   -.179E-03 -.607E-04 0.306E-03
   0.132E+03 0.182E+02 0.135E+03   -.150E+03 -.833E+01 -.161E+03   0.175E+02 -.991E+01 0.263E+02   -.429E-03 -.258E-03 -.356E-03
   -.743E+02 0.249E+01 -.139E+03   0.902E+02 -.131E+02 0.167E+03   -.159E+02 0.106E+02 -.281E+02   0.171E-03 -.201E-04 0.639E-03
   -.152E+03 -.825E+01 -.695E+02   0.169E+03 -.179E+01 0.967E+02   -.174E+02 0.100E+02 -.272E+02   0.223E-03 -.434E-04 -.373E-03
   -.890E+02 -.304E+01 -.885E+02   0.106E+03 -.722E+01 0.116E+03   -.168E+02 0.103E+02 -.278E+02   0.348E-03 0.605E-04 0.160E-03
   -.491E+02 0.796E+02 0.110E+03   0.492E+02 -.992E+02 -.136E+03   -.705E-01 0.196E+02 0.264E+02   0.258E-03 -.266E-03 -.289E-03
   -.465E+02 0.686E+02 0.626E+02   0.468E+02 -.883E+02 -.903E+02   -.378E+00 0.197E+02 0.277E+02   0.142E-03 -.123E-03 0.308E-03
   -.820E+02 0.106E+03 0.135E+03   0.821E+02 -.126E+03 -.161E+03   -.151E+00 0.201E+02 0.263E+02   0.437E-03 -.245E-03 -.356E-03
   0.350E+02 -.656E+02 -.139E+03   -.338E+02 0.846E+02 0.167E+03   -.122E+01 -.190E+02 -.281E+02   -.695E-04 0.160E-03 0.640E-03
   0.831E+02 -.127E+03 -.695E+02   -.831E+02 0.147E+03 0.967E+02   0.282E-01 -.201E+02 -.272E+02   -.739E-04 0.215E-03 -.374E-03
   0.472E+02 -.756E+02 -.885E+02   -.467E+02 0.953E+02 0.116E+03   -.477E+00 -.197E+02 -.278E+02   -.225E-03 0.273E-03 0.162E-03
   -.444E+02 -.824E+02 0.110E+03   0.613E+02 0.922E+02 -.136E+03   -.169E+02 -.985E+01 0.264E+02   0.100E-03 0.356E-03 -.288E-03
   -.361E+02 -.745E+02 0.626E+02   0.530E+02 0.847E+02 -.903E+02   -.169E+02 -.102E+02 0.277E+02   0.371E-04 0.185E-03 0.306E-03
   -.504E+02 -.124E+03 0.135E+03   0.677E+02 0.134E+03 -.161E+03   -.173E+02 -.102E+02 0.263E+02   -.838E-05 0.502E-03 -.357E-03
   0.393E+02 0.631E+02 -.139E+03   -.564E+02 -.716E+02 0.167E+03   0.171E+02 0.846E+01 -.281E+02   -.103E-03 -.140E-03 0.638E-03
   0.688E+02 0.136E+03 -.695E+02   -.862E+02 -.146E+03 0.967E+02   0.174E+02 0.101E+02 -.272E+02   -.149E-03 -.171E-03 -.373E-03
   0.419E+02 0.786E+02 -.885E+02   -.592E+02 -.881E+02 0.116E+03   0.173E+02 0.943E+01 -.278E+02   -.123E-03 -.333E-03 0.162E-03
   -.939E+02 -.351E+01 0.901E+02   0.111E+03 -.592E+01 -.116E+03   -.175E+02 0.943E+01 0.263E+02   0.368E-03 0.872E-04 -.333E-03
   -.151E+03 -.153E+02 0.742E+02   0.170E+03 0.683E+01 -.103E+03   -.189E+02 0.849E+01 0.287E+02   0.467E-03 -.721E-04 -.240E-03
   -.930E+02 -.126E+01 0.132E+03   0.110E+03 -.847E+01 -.158E+03   -.170E+02 0.973E+01 0.265E+02   0.458E-03 0.939E-04 0.227E-04
   0.881E+02 0.297E+01 -.109E+03   -.105E+03 0.715E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   -.292E-03 -.641E-04 -.135E-03
   0.124E+03 0.126E+02 -.133E+03   -.141E+03 -.207E+01 0.158E+03   0.168E+02 -.106E+02 -.250E+02   -.452E-03 -.370E-03 0.801E-04
   0.926E+02 0.717E+01 -.670E+02   -.110E+03 0.271E+01 0.949E+02   0.170E+02 -.988E+01 -.278E+02   -.429E-03 -.791E-04 0.367E-03
   0.500E+02 -.796E+02 0.901E+02   -.506E+02 0.995E+02 -.116E+03   0.599E+00 -.199E+02 0.263E+02   -.260E-03 0.275E-03 -.333E-03
   0.888E+02 -.123E+03 0.742E+02   -.910E+02 0.144E+03 -.103E+03   0.211E+01 -.206E+02 0.287E+02   -.171E-03 0.441E-03 -.242E-03
   0.476E+02 -.799E+02 0.132E+03   -.477E+02 0.995E+02 -.158E+03   0.101E+00 -.196E+02 0.265E+02   -.310E-03 0.351E-03 0.231E-04
   -.466E+02 0.748E+02 -.109E+03   0.463E+02 -.945E+02 0.137E+03   0.338E+00 0.197E+02 -.280E+02   0.201E-03 -.221E-03 -.135E-03
   -.729E+02 0.101E+03 -.133E+03   0.722E+02 -.121E+03 0.158E+03   0.754E+00 0.199E+02 -.250E+02   0.546E-03 -.206E-03 0.804E-04
   -.525E+02 0.766E+02 -.670E+02   0.524E+02 -.962E+02 0.949E+02   0.682E-01 0.196E+02 -.278E+02   0.283E-03 -.333E-03 0.367E-03
   0.439E+02 0.831E+02 0.901E+02   -.609E+02 -.936E+02 -.116E+03   0.169E+02 0.105E+02 0.263E+02   -.109E-03 -.362E-03 -.334E-03
   0.623E+02 0.139E+03 0.742E+02   -.791E+02 -.151E+03 -.103E+03   0.168E+02 0.121E+02 0.287E+02   -.297E-03 -.369E-03 -.241E-03
   0.454E+02 0.812E+02 0.132E+03   -.624E+02 -.911E+02 -.158E+03   0.169E+02 0.990E+01 0.265E+02   -.148E-03 -.444E-03 0.226E-04
   -.415E+02 -.778E+02 -.109E+03   0.587E+02 0.873E+02 0.137E+03   -.172E+02 -.954E+01 -.280E+02   0.906E-04 0.285E-03 -.135E-03
   -.510E+02 -.114E+03 -.133E+03   0.686E+02 0.123E+03 0.158E+03   -.176E+02 -.928E+01 -.250E+02   -.937E-04 0.577E-03 0.809E-04
   -.401E+02 -.837E+02 -.670E+02   0.571E+02 0.935E+02 0.949E+02   -.170E+02 -.976E+01 -.278E+02   0.145E-03 0.412E-03 0.367E-03
   -.631E+02 -.244E+02 0.357E+01   0.887E+02 0.437E+02 -.356E+01   -.256E+02 -.193E+02 -.124E-01   -.216E-04 -.216E-03 -.237E-03
   -.680E+02 -.163E+02 -.429E+02   0.943E+02 0.349E+02 0.427E+02   -.262E+02 -.186E+02 0.204E+00   0.114E-03 -.730E-04 0.407E-03
   -.672E+02 -.190E+02 0.376E+02   0.930E+02 0.382E+02 -.375E+02   -.259E+02 -.192E+02 -.611E-01   -.738E-04 -.239E-03 -.828E-04
   0.631E+02 0.230E+02 -.170E+02   -.890E+02 -.420E+02 0.172E+02   0.258E+02 0.190E+02 -.235E+00   0.172E-03 0.221E-03 0.950E-04
   0.550E+02 0.136E+02 -.708E+00   -.790E+02 -.351E+02 0.570E+00   0.239E+02 0.214E+02 0.138E+00   0.251E-03 0.430E-03 -.251E-03
   0.634E+02 0.247E+02 0.202E+02   -.891E+02 -.440E+02 -.199E+02   0.257E+02 0.193E+02 -.242E+00   0.798E-04 0.274E-03 0.123E-03
   0.527E+02 -.424E+02 0.357E+01   -.822E+02 0.550E+02 -.356E+01   0.295E+02 -.126E+02 -.124E-01   0.198E-03 0.878E-04 -.237E-03
   0.481E+02 -.508E+02 -.429E+02   -.773E+02 0.642E+02 0.427E+02   0.292E+02 -.134E+02 0.204E+00   0.616E-05 0.138E-03 0.407E-03
   0.500E+02 -.487E+02 0.376E+02   -.795E+02 0.615E+02 -.375E+02   0.295E+02 -.128E+02 -.612E-01   0.244E-03 0.566E-04 -.827E-04
   -.515E+02 0.432E+02 -.170E+02   0.809E+02 -.561E+02 0.172E+02   -.294E+02 0.129E+02 -.235E+00   -.278E-03 0.378E-04 0.957E-04
   -.393E+02 0.408E+02 -.707E+00   0.699E+02 -.508E+02 0.570E+00   -.305E+02 0.100E+02 0.138E+00   -.497E-03 0.265E-05 -.250E-03
   -.531E+02 0.426E+02 0.202E+02   0.827E+02 -.552E+02 -.199E+02   -.296E+02 0.126E+02 -.242E+00   -.276E-03 -.687E-04 0.123E-03
   0.104E+02 0.668E+02 0.357E+01   -.650E+01 -.987E+02 -.356E+01   -.387E+01 0.319E+02 -.124E-01   -.176E-03 0.127E-03 -.238E-03
   0.199E+02 0.671E+02 -.429E+02   -.169E+02 -.991E+02 0.427E+02   -.297E+01 0.320E+02 0.204E+00   -.123E-03 -.648E-04 0.408E-03
   0.172E+02 0.676E+02 0.376E+02   -.135E+02 -.996E+02 -.375E+02   -.368E+01 0.320E+02 -.611E-01   -.170E-03 0.183E-03 -.825E-04
   -.117E+02 -.662E+02 -.170E+02   0.812E+01 0.981E+02 0.172E+02   0.353E+01 -.319E+02 -.235E+00   0.105E-03 -.262E-03 0.953E-04
   -.157E+02 -.545E+02 -.708E+00   0.909E+01 0.859E+02 0.570E+00   0.660E+01 -.315E+02 0.138E+00   0.247E-03 -.432E-03 -.250E-03
   -.103E+02 -.673E+02 0.202E+02   0.643E+01 0.992E+02 -.199E+02   0.387E+01 -.319E+02 -.242E+00   0.197E-03 -.205E-03 0.123E-03
   -.856E+02 0.116E+02 0.444E+01   0.114E+03 0.322E+01 -.466E+01   -.284E+02 -.149E+02 0.223E+00   -.282E-04 -.216E-03 -.243E-03
   -.103E+03 0.319E+02 -.378E+02   0.133E+03 -.174E+02 0.373E+02   -.301E+02 -.145E+02 0.470E+00   -.423E-04 -.329E-03 0.418E-03
   -.897E+02 0.187E+02 0.327E+02   0.118E+03 -.374E+01 -.327E+02   -.285E+02 -.150E+02 -.146E-02   -.934E-04 -.307E-03 -.691E-04
   0.871E+02 -.135E+02 -.142E+02   -.116E+03 -.116E+01 0.132E+02   0.287E+02 0.146E+02 0.978E+00   0.121E-03 0.143E-03 0.244E-04
   0.710E+02 0.838E+01 0.897E+00   -.970E+02 -.244E+02 -.154E+01   0.260E+02 0.160E+02 0.636E+00   -.448E-04 -.209E-03 -.374E-03
   0.852E+02 -.107E+02 0.241E+02   -.114E+03 -.422E+01 -.244E+02   0.283E+02 0.149E+02 0.306E+00   0.579E-04 0.182E-03 0.941E-04
   0.327E+02 -.799E+02 0.444E+01   -.598E+02 0.971E+02 -.466E+01   0.270E+02 -.171E+02 0.223E+00   0.202E-03 0.833E-04 -.243E-03
   0.237E+02 -.105E+03 -.378E+02   -.513E+02 0.124E+03 0.373E+02   0.276E+02 -.189E+02 0.470E+00   0.310E-03 0.128E-03 0.419E-03
   0.286E+02 -.870E+02 0.327E+02   -.559E+02 0.104E+03 -.327E+02   0.273E+02 -.172E+02 -.144E-02   0.316E-03 0.692E-04 -.692E-04
   -.319E+02 0.822E+02 -.142E+02   0.589E+02 -.998E+02 0.132E+02   -.270E+02 0.176E+02 0.978E+00   -.186E-03 0.375E-04 0.252E-04
   -.428E+02 0.573E+02 0.895E+00   0.697E+02 -.718E+02 -.154E+01   -.269E+02 0.145E+02 0.636E+00   0.204E-03 0.657E-04 -.376E-03
   -.333E+02 0.791E+02 0.241E+02   0.604E+02 -.962E+02 -.244E+02   -.271E+02 0.171E+02 0.306E+00   -.186E-03 -.413E-04 0.946E-04
   0.529E+02 0.683E+02 0.444E+01   -.542E+02 -.100E+03 -.466E+01   0.131E+01 0.320E+02 0.223E+00   -.173E-03 0.134E-03 -.243E-03
   0.789E+02 0.729E+02 -.378E+02   -.815E+02 -.106E+03 0.373E+02   0.254E+01 0.333E+02 0.470E+00   -.264E-03 0.203E-03 0.418E-03
   0.611E+02 0.683E+02 0.327E+02   -.623E+02 -.100E+03 -.327E+02   0.128E+01 0.322E+02 -.148E-02   -.219E-03 0.236E-03 -.690E-04
   -.552E+02 -.687E+02 -.142E+02   0.569E+02 0.101E+03 0.132E+02   -.171E+01 -.322E+02 0.978E+00   0.624E-04 -.177E-03 0.261E-04
   -.282E+02 -.657E+02 0.896E+00   0.274E+02 0.962E+02 -.154E+01   0.863E+00 -.306E+02 0.636E+00   -.159E-03 0.145E-03 -.374E-03
   -.519E+02 -.684E+02 0.241E+02   0.531E+02 0.100E+03 -.244E+02   -.124E+01 -.320E+02 0.306E+00   0.128E-03 -.141E-03 0.943E-04
   0.165E-03 -.369E-03 0.364E+02   -.253E-03 0.396E-03 -.692E+02   0.876E-04 -.311E-04 0.327E+02   -.389E-06 0.892E-06 -.392E-03
   0.236E-03 -.309E-04 -.950E+02   -.237E-03 0.506E-04 0.953E+02   0.219E-05 -.167E-04 -.400E+00   0.407E-06 -.282E-06 0.362E-03
   -.150E-03 -.478E-03 0.106E+03   0.119E-03 0.439E-03 -.139E+03   0.336E-04 0.443E-04 0.326E+02   -.956E-06 -.405E-07 0.488E-04
   0.360E-03 0.558E-03 0.301E+02   -.356E-03 -.558E-03 -.573E+02   -.642E-05 -.270E-05 0.272E+02   0.827E-06 -.415E-06 0.431E-03
   0.353E-03 0.139E-03 0.516E+02   -.394E-03 -.875E-04 -.843E+02   0.403E-04 -.480E-04 0.327E+02   0.393E-06 0.283E-06 0.381E-04
   0.107E+03 0.480E+02 0.182E+02   -.105E+03 -.488E+02 -.176E+02   -.194E+01 0.774E+00 -.603E+00   -.352E-03 -.417E-03 -.370E-03
   0.105E+03 0.259E+02 -.127E+03   -.105E+03 -.292E+02 0.126E+03   -.265E+00 0.337E+01 0.125E+01   -.641E-03 -.502E-03 0.695E-03
   0.127E+03 0.673E+02 0.100E+03   -.125E+03 -.683E+02 -.996E+02   -.179E+01 0.954E+00 -.612E+00   -.517E-03 -.872E-03 0.206E-03
   -.103E+03 -.391E+02 -.137E+02   0.101E+03 0.403E+02 0.141E+02   0.185E+01 -.113E+01 -.472E+00   0.118E-03 0.418E-03 0.267E-03
   -.152E+03 -.191E+03 -.196E+02   0.149E+03 0.188E+03 0.187E+02   0.318E+01 0.223E+01 0.887E+00   -.156E-03 0.699E-03 -.386E-03
   -.107E+03 -.488E+02 0.477E+02   0.105E+03 0.495E+02 -.472E+02   0.200E+01 -.702E+00 -.584E+00   0.440E-03 0.740E-03 0.101E-03
   -.949E+02 0.684E+02 0.182E+02   0.946E+02 -.663E+02 -.176E+02   0.300E+00 -.207E+01 -.603E+00   0.536E-03 -.936E-04 -.367E-03
   -.750E+02 0.781E+02 -.127E+03   0.777E+02 -.762E+02 0.126E+03   -.279E+01 -.192E+01 0.125E+01   0.754E-03 -.304E-03 0.695E-03
   -.122E+03 0.765E+02 0.100E+03   0.122E+03 -.744E+02 -.996E+02   0.688E-01 -.203E+01 -.612E+00   0.101E-02 -.907E-05 0.205E-03
   0.856E+02 -.699E+02 -.137E+02   -.856E+02 0.677E+02 0.141E+02   0.567E-01 0.217E+01 -.472E+00   -.421E-03 -.105E-03 0.269E-03
   0.241E+03 -.363E+02 -.196E+02   -.237E+03 0.347E+02 0.187E+02   -.352E+01 0.164E+01 0.887E+00   -.528E-03 -.488E-03 -.387E-03
   0.957E+02 -.681E+02 0.477E+02   -.953E+02 0.661E+02 -.472E+02   -.393E+00 0.208E+01 -.584E+00   -.859E-03 0.139E-04 0.100E-03
   -.118E+02 -.116E+03 0.182E+02   0.101E+02 0.115E+03 -.176E+02   0.164E+01 0.129E+01 -.603E+00   -.185E-03 0.511E-03 -.368E-03
   -.302E+02 -.104E+03 -.127E+03   0.271E+02 0.105E+03 0.126E+03   0.306E+01 -.146E+01 0.125E+01   -.111E-03 0.807E-03 0.697E-03
   -.528E+01 -.144E+03 0.100E+03   0.356E+01 0.143E+03 -.996E+02   0.172E+01 0.107E+01 -.612E+00   -.497E-03 0.885E-03 0.205E-03
   0.178E+02 0.109E+03 -.137E+02   -.159E+02 -.108E+03 0.141E+02   -.190E+01 -.103E+01 -.472E+00   0.303E-03 -.311E-03 0.265E-03
   -.890E+02 0.227E+03 -.196E+02   0.887E+02 -.223E+03 0.187E+02   0.341E+00 -.387E+01 0.887E+00   0.684E-03 -.213E-03 -.388E-03
   0.112E+02 0.117E+03 0.477E+02   -.957E+01 -.116E+03 -.472E+02   -.161E+01 -.138E+01 -.584E+00   0.416E-03 -.749E-03 0.101E-03
   0.446E-03 0.321E-03 -.108E+03   -.421E-03 -.300E-03 0.108E+03   -.207E-04 -.146E-04 -.315E+00   -.704E-06 0.165E-05 0.123E-02
   0.642E-03 0.519E-03 0.634E+01   -.614E-03 -.520E-03 -.556E+01   -.224E-04 0.329E-05 -.780E+00   0.682E-06 0.267E-06 -.126E-02
   0.496E-03 0.726E-03 -.211E+02   -.480E-03 -.726E-03 0.218E+02   -.100E-04 0.120E-05 -.698E+00   -.170E-05 0.525E-06 0.180E-04
   -.528E-03 -.628E-03 0.488E+01   0.510E-03 0.636E-03 -.530E+01   0.157E-04 0.124E-05 0.415E+00   -.136E-05 -.985E-06 0.871E-03
   -.442E-03 0.343E-03 0.972E+02   0.436E-03 -.341E-03 -.965E+02   0.783E-05 -.695E-06 -.638E+00   0.147E-06 -.104E-05 -.347E-03
   -.142E-03 -.625E-03 0.812E+02   0.145E-03 0.621E-03 -.808E+02   -.680E-05 0.586E-05 -.418E+00   0.106E-05 -.209E-05 -.120E-03
   -.409E-03 -.682E-03 -.543E+02   0.407E-03 0.689E-03 0.550E+02   0.198E-05 -.669E-05 -.627E+00   0.493E-06 0.774E-06 -.477E-03
   0.812E-03 0.970E-03 -.135E+03   -.793E-03 -.956E-03 0.133E+03   -.241E-04 -.993E-05 0.204E+01   0.211E-05 -.135E-05 -.142E-03
   -.100E-02 0.146E-03 0.331E+01   0.982E-03 -.132E-03 -.258E+01   0.216E-04 -.137E-04 -.733E+00   -.425E-06 -.375E-05 0.439E-03
   0.658E-03 0.279E-03 0.483E+02   -.632E-03 -.281E-03 -.479E+02   -.182E-04 0.382E-05 -.396E+00   -.142E-05 0.113E-05 -.616E-03
   -.247E-03 -.895E-03 -.376E+02   0.263E-03 0.895E-03 0.354E+02   -.105E-04 -.283E-05 0.226E+01   -.159E-05 0.390E-06 0.213E-03
   0.463E-04 0.150E-02 0.111E+03   -.454E-04 -.148E-02 -.111E+03   -.827E-08 -.165E-04 -.251E+00   0.765E-06 0.449E-06 0.170E-03
   0.961E+01 0.407E+02 0.355E+01   -.107E+02 -.399E+02 -.308E+01   0.111E+01 -.754E+00 -.471E+00   -.625E-03 0.809E-04 -.224E-03
   0.132E+02 0.500E+02 -.345E+02   -.134E+02 -.492E+02 0.339E+02   0.253E+00 -.741E+00 0.600E+00   -.495E-03 -.277E-03 0.191E-03
   0.169E+02 0.466E+02 0.305E+02   -.179E+02 -.458E+02 -.302E+02   0.967E+00 -.755E+00 -.292E+00   -.837E-03 0.316E-04 0.357E-04
   -.801E+01 -.412E+02 -.144E+02   0.899E+01 0.404E+02 0.148E+02   -.981E+00 0.825E+00 -.377E+00   0.706E-03 -.209E-03 0.372E-04
   -.395E+02 -.294E+02 0.206E+00   0.418E+02 0.287E+02 -.518E+00   -.236E+01 0.719E+00 0.313E+00   0.293E-03 -.636E-03 -.448E-03
   -.986E+01 -.407E+02 0.196E+02   0.110E+02 0.400E+02 -.192E+02   -.109E+01 0.782E+00 -.420E+00   0.695E-03 -.135E-03 0.109E-03
   -.400E+02 -.120E+02 0.355E+01   0.399E+02 0.107E+02 -.308E+01   0.963E-01 0.134E+01 -.471E+00   0.242E-03 -.584E-03 -.222E-03
   -.499E+02 -.136E+02 -.345E+02   0.494E+02 0.130E+02 0.339E+02   0.515E+00 0.589E+00 0.600E+00   0.488E-03 -.290E-03 0.193E-03
   -.488E+02 -.866E+01 0.305E+02   0.486E+02 0.744E+01 -.302E+02   0.170E+00 0.122E+01 -.292E+00   0.393E-03 -.744E-03 0.351E-04
   0.397E+02 0.136E+02 -.144E+02   -.394E+02 -.124E+02 0.148E+02   -.224E+00 -.126E+01 -.377E+00   -.177E-03 0.713E-03 0.392E-04
   0.452E+02 -.195E+02 0.205E+00   -.458E+02 0.219E+02 -.517E+00   0.558E+00 -.240E+01 0.313E+00   0.405E-03 0.572E-03 -.450E-03
   0.402E+02 0.118E+02 0.196E+02   -.401E+02 -.105E+02 -.192E+02   -.130E+00 -.134E+01 -.420E+00   -.229E-03 0.671E-03 0.111E-03
   0.304E+02 -.287E+02 0.355E+01   -.292E+02 0.293E+02 -.308E+01   -.121E+01 -.588E+00 -.471E+00   0.383E-03 0.500E-03 -.221E-03
   0.367E+02 -.364E+02 -.345E+02   -.359E+02 0.362E+02 0.339E+02   -.768E+00 0.151E+00 0.600E+00   0.665E-05 0.569E-03 0.192E-03
   0.319E+02 -.379E+02 0.305E+02   -.307E+02 0.384E+02 -.302E+02   -.114E+01 -.460E+00 -.292E+00   0.445E-03 0.710E-03 0.330E-04
   -.317E+02 0.275E+02 -.144E+02   0.304E+02 -.280E+02 0.148E+02   0.121E+01 0.437E+00 -.377E+00   -.532E-03 -.510E-03 0.382E-04
   -.576E+01 0.489E+02 0.205E+00   0.396E+01 -.506E+02 -.517E+00   0.180E+01 0.168E+01 0.313E+00   -.698E-03 0.653E-04 -.448E-03
   -.304E+02 0.289E+02 0.196E+02   0.291E+02 -.295E+02 -.192E+02   0.122E+01 0.557E+00 -.420E+00   -.466E-03 -.534E-03 0.110E-03
   0.460E-04 0.756E-04 -.629E+02   -.449E-04 -.810E-04 0.698E+02   -.973E-06 0.372E-05 -.692E+01   0.780E-07 -.979E-07 0.146E-03
   -.348E-04 0.707E-04 -.729E+02   0.433E-04 -.846E-04 0.807E+02   -.922E-05 0.134E-04 -.785E+01   0.865E-07 0.114E-06 -.112E-04
   -.810E-04 -.195E-04 -.759E+02   0.989E-04 0.184E-04 0.837E+02   -.195E-04 0.151E-05 -.783E+01   -.450E-07 0.101E-06 0.110E-04
   -.184E-04 -.124E-03 -.650E+02   0.236E-04 0.133E-03 0.729E+02   -.546E-05 -.965E-05 -.787E+01   -.112E-06 0.330E-07 0.247E-04
 -----------------------------------------------------------------------------------------------
   0.244E-03 -.142E-04 -.932E+02   0.201E-12 0.363E-13 -.426E-12   -.240E-03 0.125E-03 0.932E+02   -.891E-05 0.276E-05 0.550E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85279      0.69424      0.41741         0.001261      0.000284     -0.001223
      2.96737      0.68437      7.31973         0.007917      0.004609     -0.002775
      2.90103      0.70045     14.23381        -0.000447     -0.002308     -0.000783
      1.85251      7.53774      6.37893        -0.006126     -0.002826      0.002632
      2.07984      7.58823     13.28919        -0.004671     -0.001296      0.003321
      1.89170      7.55856     20.19930        -0.001914     -0.000870      0.001263
      7.52454      2.12347      0.41742        -0.000872      0.000953     -0.001220
      7.47579      2.22763      7.31973        -0.007952      0.004550     -0.002774
      7.49505      2.16213     14.23382         0.002215      0.000767     -0.000788
     -2.67806      6.10787      6.37893         0.005534     -0.003898      0.002629
     -2.83544      6.27949     13.28919         0.003455     -0.003400      0.003316
     -2.71568      6.13139     20.19930         0.001704     -0.001227      0.001260
      3.95091      5.45470      0.41742        -0.000400     -0.001246     -0.001201
      3.88507      5.36042      7.31974         0.000045     -0.009153     -0.002786
      3.93218      5.40982     14.23381        -0.001768      0.001536     -0.000791
      0.82554      2.89921      6.37893         0.000614      0.006718      0.002628
      0.75560      2.67710     13.28918         0.001212      0.004683      0.003317
      0.82398      2.85487     20.19930         0.000202      0.002087      0.001271
      1.93506      7.59054      3.87620         0.004479      0.004014      0.001554
      2.13958      7.62723     10.82632         0.006756      0.004781      0.003892
      1.92733      7.58003     17.69695         0.000885      0.000765     -0.000030
      2.88110      0.70909      2.92108         0.000318      0.000653      0.000120
      2.99662      0.71940      9.83998        -0.005952     -0.004233     -0.001735
      2.91020      0.69973     16.74020         0.003848      0.002421      0.000871
     -2.76506      6.15296      3.87620        -0.005705      0.001875      0.001556
     -2.89908      6.31172     10.82632        -0.007516      0.003452      0.003892
     -2.75209      6.15152     17.69695        -0.001103      0.000377     -0.000029
      7.49751      2.14056      2.92108        -0.000720     -0.000051      0.000115
      7.43082      2.23546      9.83998         0.006638     -0.003036     -0.001741
      7.49108      2.17044     16.74020        -0.004036      0.002129      0.000870
      0.82999      2.80132      3.87620         0.001240     -0.005888      0.001557
      0.75951      2.60588     10.82631         0.000768     -0.008225      0.003897
      0.82475      2.81327     17.69695         0.000225     -0.001146     -0.000049
      3.94962      5.42276      2.92108         0.000417     -0.000606      0.000121
      3.90078      5.31755      9.83998        -0.000681      0.007286     -0.001734
      3.92696      5.40224     16.74020         0.000176     -0.004558      0.000871
     -0.84648      4.02772      1.65927        -0.000326      0.000269      0.000782
     -0.89486      4.09865      8.60165         0.002198     -0.000130     -0.001013
     -0.86312      4.05702     15.47300        -0.000982      0.001520      0.001859
      5.62587      4.24398      5.12108         0.002855     -0.002793      0.001508
      5.57581      4.31344     12.05558         0.000912      0.000271      0.000823
      5.62157      4.24659     18.94302         0.001799     -0.001278      0.000986
      1.71120      5.52547      1.65927        -0.000088     -0.000416      0.000782
      1.67397      5.44811      8.60166        -0.000965      0.001970     -0.001005
      1.69417      5.49642     15.47300        -0.000824     -0.001612      0.001859
      3.06383      2.75016      5.12108         0.001051      0.003836      0.001504
      3.02870      2.67207     12.05557        -0.000681      0.000647      0.000826
      3.06372      2.74513     18.94302         0.000184      0.002206      0.000984
     -0.86473      6.99162      1.65927         0.000395      0.000135      0.000784
     -0.77912      6.99806      8.60165        -0.001223     -0.001834     -0.001009
     -0.83103      6.99139     15.47300         0.001797      0.000085      0.001861
      5.63854      1.27827      5.12108        -0.003838     -0.001016      0.001502
      5.72373      1.28690     12.05558        -0.000220     -0.000931      0.000827
      5.64295      1.28069     18.94303        -0.002000     -0.000933      0.000982
      5.02188      1.03100      1.64639        -0.000626     -0.000499      0.000152
      5.11828      1.03986      8.56906        -0.000921     -0.000331      0.009362
      5.05553      1.03136     15.47603        -0.000465      0.000535     -0.003087
     -0.25894      7.24140      5.06444         0.000584     -0.001101     -0.005515
     -0.07606      7.23068     12.02092        -0.000066     -0.000019     -0.004736
     -0.24519      7.24120     18.92024         0.000892     -0.000794     -0.001853
      6.14834      3.83357      1.64638         0.000723     -0.000284      0.000154
      6.09247      3.91263      8.56905         0.000754     -0.000643      0.009364
      6.13121      3.86254     15.47603        -0.000221     -0.000676     -0.003093
     -1.36569      4.42747      5.06444         0.000719      0.001036     -0.005517
     -1.44785      4.59120     12.02093         0.000081     -0.000021     -0.004775
     -1.37239      4.43947     18.92024         0.000243      0.001169     -0.001850
      3.15802      3.40783      1.64639        -0.000109      0.000756      0.000150
      3.11748      3.31992      8.56905         0.000167      0.000963      0.009372
      3.14149      3.37851     15.47603         0.000699      0.000147     -0.003090
      1.62462      4.87596      5.06444        -0.001258      0.000035     -0.005507
      1.52391      4.72294     12.02093        -0.000015      0.000072     -0.004771
      1.61758      4.86415     18.92024        -0.001131     -0.000363     -0.001858
      0.00000      0.00000      1.88814        -0.000000     -0.000004     -0.003912
      4.77608      8.27241      8.32520         0.000001      0.000002     -0.016379
      4.77608      8.27240     15.83317         0.000001      0.000004      0.001329
      9.55215      0.00000      5.42452        -0.000002     -0.000004      0.002675
      9.55216     -0.00000     19.15425         0.000000      0.000002     -0.001429
      1.19792      2.07299      1.67965         0.002444      0.000102      0.000196
      1.13261      1.87810      8.49991         0.003397      0.000843     -0.000833
      1.19562      2.02665     15.51866         0.003769      0.000012      0.001422
      3.58891      6.23096      5.14263        -0.002028      0.000170     -0.000739
      3.49048      5.92974     11.99067        -0.000048      0.000677     -0.000172
      3.57648      6.19292     18.95757        -0.002031     -0.000931      0.000152
      7.15793      0.00093      1.67965        -0.001307      0.002066      0.000196
      7.35937      0.04182      8.49991        -0.002429      0.002516     -0.000833
      7.19922      0.02211     15.51867        -0.001903      0.003263      0.001422
     -2.41455      8.26502      5.14263         0.000858     -0.001851     -0.000741
      2.67161      0.05797     11.99067        -0.000558     -0.000388     -0.000172
     -2.37539      8.27327     18.95756         0.001815     -0.001298      0.000156
      5.97238      6.19848      1.67965        -0.001137     -0.002169      0.000197
      5.83625      6.35250      8.49991        -0.000966     -0.003362     -0.000828
      5.93340      6.22365     15.51867        -0.001876     -0.003275      0.001422
     -1.17437      2.04885      5.14263         0.001170      0.001665     -0.000739
      8.16614      2.28470     11.99067         0.000611     -0.000291     -0.000176
     -1.20109      2.07863     18.95757         0.000213      0.002218      0.000155
      0.00000      5.51494      6.83335         0.000004      0.000007     -0.004512
      0.00000      5.51494     13.78489         0.000006      0.000001     -0.002456
     -0.00000      5.51494     20.69475         0.000004      0.000001     -0.002813
      4.77608      2.75746      6.82166        -0.000003      0.000007      0.004409
      4.77608      2.75747     13.77316         0.000002     -0.000001     -0.000340
      4.77608      2.75747     20.68012        -0.000002     -0.000000     -0.000614
      4.77608      2.75747      3.41766         0.000000     -0.000000     -0.001288
      4.77608      2.75747     10.23167        -0.000003      0.000002      0.006729
      4.77608      2.75747     17.24749         0.000001     -0.000004     -0.003568
     -0.00000      5.51494      3.38067         0.000007      0.000002     -0.002189
     -0.00000      5.51493     10.22218         0.000004     -0.000003     -0.000567
     -0.00000      5.51494     17.21720         0.000002     -0.000000     -0.000374
      3.66775      0.25014      1.66790        -0.000458      0.000994      0.000121
      3.77383      0.25538      8.56841        -0.000011      0.000189      0.000974
      3.70367      0.24912     15.48841         0.000919      0.000007     -0.000729
      1.09493      8.01836      5.11434        -0.000670      0.000299      0.000088
      1.27176      8.03904     12.03971         0.000538      0.000276      0.000803
      1.10853      8.02164     18.94486        -0.000176      0.000091     -0.000008
      7.50166      3.05130      1.66790        -0.000599     -0.000899      0.000118
      7.44407      3.14055      8.56841        -0.000160     -0.000111      0.000987
      7.48458      3.08291     15.48841        -0.000448      0.000793     -0.000721
     -2.71549      5.21147      5.11434        -0.000086     -0.000752      0.000102
     -2.82181      5.35426     12.03971        -0.000497      0.000340      0.000794
     -2.72513      5.22161     18.94486         0.000016     -0.000196     -0.000009
      3.15883      4.97097      1.66790         0.001080     -0.000069      0.000088
      3.11033      4.87648      8.56841         0.000144     -0.000070      0.000986
      3.13999      4.94038     15.48841        -0.000461     -0.000785     -0.000712
      1.62056      3.31499      5.11434         0.000589      0.000439      0.000088
      1.55006      3.15152     12.03971        -0.000058     -0.000586      0.000781
      1.61660      3.30157     18.94486         0.000186      0.000112      0.000005
      9.55215      0.00000      6.43502         0.000000     -0.000003      0.002968
      4.77608      8.27241     20.13344        -0.000001     -0.000001      0.000311
      0.00000      0.00000      2.86781        -0.000002     -0.000000     -0.003146
     -4.77607      8.27241     16.81249        -0.000000     -0.000002      0.002288
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005      0.000113     -0.000963


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09781794 eV

  energy  without entropy=     -918.09781794  energy(sigma->0) =     -918.09781794
 
 d Force = 0.1932944E-03[ 0.180E-03, 0.207E-03]  d Energy = 0.1999487E-03-0.665E-05
 d Force =-0.2446944E+00[-0.245E+00,-0.245E+00]  d Ewald  =-0.2446901E+00-0.430E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.77359     -0.00114      0.00002
     -0.00114    -42.77490      0.00005
      0.00002      0.00005    -45.71203
  FORCES: max atom, RMS     0.016379    0.004286
  FORCE total and by dimension    0.048685    0.016379
  Stress total and by dimension   75.821246   45.712030
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.457E-04   g(Stress)= 0.000E+00

 retain information from N=  8 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  34.5969
 eigenvalue spectrum of G is112.9195112.9195 19.1168 19.1168  1.0494  1.6352  5.0089  5.0089


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60735.70 KBytes
  max/ min on nodes  :       5678.16       4740.00

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.44: real time   10.49


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.75: real time    1.75
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.84: real time    1.84

 eigenvalue-minimisations  :  4410
 total energy-change (2. order) : 0.5130598E-04  (-0.1635384E-01)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1209841 magnetization 

 Broyden mixing:
  rms(total) = 0.60679E-02    rms(broyden)= 0.60161E-02
  rms(prec ) = 0.62012E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.12003266
  -Hartree energ DENC   =    -17845.59524309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29731953
  PAW double counting   =    101283.30585109  -101276.60805768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90986315
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09776668 eV

  energy without entropy =     -918.09776668  energy(sigma->0) =     -918.09776668


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




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.3275415E-03  (-0.3560489E-03)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1209253 magnetization 

 Broyden mixing:
  rms(total) = 0.28625E-02    rms(broyden)= 0.28495E-02
  rms(prec ) = 0.30372E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8825
  0.8825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.12003266
  -Hartree energ DENC   =    -17845.58890110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29700332
  PAW double counting   =    101283.85652546  -101277.15825865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.91668988
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09809422 eV

  energy without entropy =     -918.09809422  energy(sigma->0) =     -918.09809422


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




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4916
 total energy-change (2. order) : 0.2284419E-04  (-0.1170933E-04)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1209498 magnetization 

 Broyden mixing:
  rms(total) = 0.19146E-02    rms(broyden)= 0.19131E-02
  rms(prec ) = 0.20449E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6843
  1.0339  2.3347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.12003266
  -Hartree energ DENC   =    -17845.58973484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29687642
  PAW double counting   =    101283.74787706  -101277.04987182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.91544482
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09807137 eV

  energy without entropy =     -918.09807137  energy(sigma->0) =     -918.09807137


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




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4189
 total energy-change (2. order) : 0.7527444E-05  (-0.7317703E-05)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1209997 magnetization 

 Broyden mixing:
  rms(total) = 0.61238E-03    rms(broyden)= 0.61158E-03
  rms(prec ) = 0.64644E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3536
  2.1820  0.9394  0.9394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.12003266
  -Hartree energ DENC   =    -17845.59497802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29657082
  PAW double counting   =    101283.53613935  -101276.83924885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90877378
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09806385 eV

  energy without entropy =     -918.09806385  energy(sigma->0) =     -918.09806385


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




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.63: real time    0.63
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  3105
 total energy-change (2. order) : 0.1359585E-05  (-0.4519634E-06)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1209963 magnetization 

 Broyden mixing:
  rms(total) = 0.31457E-03    rms(broyden)= 0.31451E-03
  rms(prec ) = 0.32983E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4375
  2.1188  0.9233  1.3540  1.3540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.12003266
  -Hartree energ DENC   =    -17845.59565410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29661819
  PAW double counting   =    101283.57731577  -101276.88038032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90818866
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09806249 eV

  energy without entropy =     -918.09806249  energy(sigma->0) =     -918.09806249


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




----------------------------------------- Iteration   10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.07

 eigenvalue-minimisations  :  2787
 total energy-change (2. order) :-0.1461594E-06  (-0.3126069E-06)
 number of electron     856.0000006 magnetization 
 augmentation part      122.1209963 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48453.12003266
  -Hartree energ DENC   =    -17845.59683079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29663808
  PAW double counting   =    101283.61334961  -101276.91647818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90696799
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09806263 eV

  energy without entropy =     -918.09806263  energy(sigma->0) =     -918.09806263


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4685       2 -71.2891       3 -71.8314       4 -71.2089       5 -71.9490
       6 -71.5576       7 -71.4685       8 -71.2891       9 -71.8314      10 -71.2089
      11 -71.9490      12 -71.5576      13 -71.4686      14 -71.2891      15 -71.8314
      16 -71.2089      17 -71.9490      18 -71.5576      19 -71.2917      20 -71.8542
      21 -71.6489      22 -71.3601      23 -71.4550      24 -71.7463      25 -71.2917
      26 -71.8542      27 -71.6489      28 -71.3601      29 -71.4550      30 -71.7463
      31 -71.2917      32 -71.8542      33 -71.6489      34 -71.3601      35 -71.4550
      36 -71.7463      37 -71.6586      38 -71.5622      39 -72.0215      40 -71.4904
      41 -72.1969      42 -71.8442      43 -71.6586      44 -71.5622      45 -72.0215
      46 -71.4904      47 -72.1968      48 -71.8442      49 -71.6586      50 -71.5622
      51 -72.0215      52 -71.4904      53 -72.1968      54 -71.8442      55 -71.6416
      56 -71.4515      57 -71.9913      58 -71.4529      59 -72.2924      60 -71.8237
      61 -71.6416      62 -71.4515      63 -71.9913      64 -71.4529      65 -72.2924
      66 -71.8237      67 -71.6416      68 -71.4515      69 -71.9913      70 -71.4530
      71 -72.2924      72 -71.8237      73 -71.1077      74 -68.7593      75 -71.4176
      76 -70.4216      77 -71.3112      78 -44.5292      79 -43.9228      80 -44.8422
      81 -44.3430      82 -45.3428      83 -44.7280      84 -44.5292      85 -43.9228
      86 -44.8422      87 -44.3430      88 -45.3428      89 -44.7280      90 -44.5292
      91 -43.9228      92 -44.8422      93 -44.3430      94 -45.3428      95 -44.7280
      96 -44.6638      97 -45.3535      98 -44.9272      99 -44.5800     100 -45.2725
     101 -44.8838     102 -44.7615     103 -44.9582     104 -45.0960     105 -44.6461
     106 -45.0021     107 -45.0382     108 -86.4789     109 -86.3776     110 -86.8371
     111 -86.3084     112 -87.0145     113 -86.6647     114 -86.4789     115 -86.3777
     116 -86.8371     117 -86.3083     118 -87.0145     119 -86.6647     120 -86.4789
     121 -86.3777     122 -86.8371     123 -86.3083     124 -87.0145     125 -86.6647
     126 -34.2425     127 -36.0153     128 -35.8029     129 -36.0769
 
 
 
 E-fermi :   3.3312     XC(G=0):  -9.9342     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4757      2.00000
      2     -36.4733      2.00000
      3     -36.4733      2.00000
      4     -36.4695      2.00000
      5     -36.3894      2.00000
      6     -36.2105      2.00000
      7     -36.1572      2.00000
      8     -36.1315      2.00000
      9     -36.0759      2.00000
     10     -36.0410      2.00000
     11     -36.0017      2.00000
     12     -35.9727      2.00000
     13     -35.9693      2.00000
     14     -35.9693      2.00000
     15     -35.8748      2.00000
     16     -35.8549      2.00000
     17     -35.8523      2.00000
     18     -35.8523      2.00000
     19     -35.7795      2.00000
     20     -35.7642      2.00000
     21     -35.6987      2.00000
     22     -35.6569      2.00000
     23     -35.6542      2.00000
     24     -35.6542      2.00000
     25     -35.4684      2.00000
     26     -35.4652      2.00000
     27     -35.4652      2.00000
     28     -35.0707      2.00000
     29     -35.0623      2.00000
     30     -35.0623      2.00000
     31     -18.6826      2.00000
     32     -18.6826      2.00000
     33     -18.6692      2.00000
     34     -18.5669      2.00000
     35     -18.5059      2.00000
     36     -18.5059      2.00000
     37     -18.3736      2.00000
     38     -18.3112      2.00000
     39     -18.3112      2.00000
     40     -18.1897      2.00000
     41     -18.1783      2.00000
     42     -18.1265      2.00000
     43     -18.1265      2.00000
     44     -18.1029      2.00000
     45     -18.1028      2.00000
     46     -18.0128      2.00000
     47     -17.9318      2.00000
     48     -17.9317      2.00000
     49     -17.8532      2.00000
     50     -17.7722      2.00000
     51     -17.7621      2.00000
     52     -17.7621      2.00000
     53     -17.6733      2.00000
     54     -17.6119      2.00000
     55     -17.6061      2.00000
     56     -17.6061      2.00000
     57     -17.5350      2.00000
     58     -17.5350      2.00000
     59     -17.5157      2.00000
     60     -17.4880      2.00000
     61     -17.4880      2.00000
     62     -17.4473      2.00000
     63     -17.4296      2.00000
     64     -17.3884      2.00000
     65     -17.3884      2.00000
     66     -17.3548      2.00000
     67     -17.3336      2.00000
     68     -17.3252      2.00000
     69     -17.3252      2.00000
     70     -17.2748      2.00000
     71     -17.2748      2.00000
     72     -17.2679      2.00000
     73     -17.2559      2.00000
     74     -17.2559      2.00000
     75     -17.2034      2.00000
     76     -17.2034      2.00000
     77     -17.2012      2.00000
     78     -17.1814      2.00000
     79     -17.1473      2.00000
     80     -17.1473      2.00000
     81     -17.1176      2.00000
     82     -17.1151      2.00000
     83     -17.1151      2.00000
     84     -17.0961      2.00000
     85     -17.0821      2.00000
     86     -17.0821      2.00000
     87     -17.0671      2.00000
     88     -17.0654      2.00000
     89     -17.0654      2.00000
     90     -17.0376      2.00000
     91     -17.0376      2.00000
     92     -17.0224      2.00000
     93     -17.0097      2.00000
     94     -16.9981      2.00000
     95     -16.9981      2.00000
     96     -16.9700      2.00000
     97     -16.9512      2.00000
     98     -16.9512      2.00000
     99     -16.9272      2.00000
    100     -16.9203      2.00000
    101     -16.9203      2.00000
    102     -16.8930      2.00000
    103     -16.8930      2.00000
    104     -16.8680      2.00000
    105     -16.8680      2.00000
    106     -16.8615      2.00000
    107     -16.8155      2.00000
    108     -16.8155      2.00000
    109     -16.8100      2.00000
    110     -16.7862      2.00000
    111     -16.7862      2.00000
    112     -16.7796      2.00000
    113     -16.7630      2.00000
    114     -16.7630      2.00000
    115     -16.7613      2.00000
    116     -16.7308      2.00000
    117     -16.7035      2.00000
    118     -16.7035      2.00000
    119     -16.6613      2.00000
    120     -16.6258      2.00000
    121     -16.6258      2.00000
    122     -16.5894      2.00000
    123     -16.5894      2.00000
    124     -16.5564      2.00000
    125     -16.5530      2.00000
    126     -16.5530      2.00000
    127     -16.4940      2.00000
    128     -16.4091      2.00000
    129     -16.4091      2.00000
    130     -16.3910      2.00000
    131     -16.2904      2.00000
    132     -16.2904      2.00000
    133     -16.2667      2.00000
    134     -16.2562      2.00000
    135     -16.2562      2.00000
    136     -16.2080      2.00000
    137     -16.0753      2.00000
    138     -16.0753      2.00000
    139     -15.8421      2.00000
    140     -15.8279      2.00000
    141     -15.8279      2.00000
    142     -15.7212      2.00000
    143     -15.7212      2.00000
    144     -15.6860      2.00000
    145     -15.6150      2.00000
    146     -15.6099      2.00000
    147     -15.6099      2.00000
    148     -15.5230      2.00000
    149     -15.5230      2.00000
    150     -15.4966      2.00000
    151     -15.4563      2.00000
    152     -15.4499      2.00000
    153     -15.4499      2.00000
    154     -15.4417      2.00000
    155     -15.4327      2.00000
    156     -15.4327      2.00000
    157     -15.4297      2.00000
    158     -15.4006      2.00000
    159     -15.4006      2.00000
    160     -15.3016      2.00000
    161     -15.3016      2.00000
    162     -15.2798      2.00000
    163     -15.2697      2.00000
    164     -15.2440      2.00000
    165     -15.2440      2.00000
    166     -15.2252      2.00000
    167     -15.2131      2.00000
    168     -15.2131      2.00000
    169     -15.1614      2.00000
    170     -15.1614      2.00000
    171     -15.1477      2.00000
    172     -15.1143      2.00000
    173     -15.1143      2.00000
    174     -15.0958      2.00000
    175     -15.0611      2.00000
    176     -15.0611      2.00000
    177     -15.0509      2.00000
    178     -15.0299      2.00000
    179     -15.0299      2.00000
    180     -15.0149      2.00000
    181     -14.9760      2.00000
    182     -14.9760      2.00000
    183     -14.9750      2.00000
    184     -14.9592      2.00000
    185     -14.9279      2.00000
    186     -14.9279      2.00000
    187     -14.9205      2.00000
    188     -14.8760      2.00000
    189     -14.8760      2.00000
    190     -14.8676      2.00000
    191     -14.8238      2.00000
    192     -14.7959      2.00000
    193     -14.7959      2.00000
    194     -14.7943      2.00000
    195     -14.6693      2.00000
    196     -13.8940      2.00000
    197     -10.8810      2.00000
    198      -5.6189      2.00000
    199      -5.3622      2.00000
    200      -5.3403      2.00000
    201      -5.3403      2.00000
    202      -5.1842      2.00000
    203      -5.1711      2.00000
    204      -5.1711      2.00000
    205      -5.0141      2.00000
    206      -4.9989      2.00000
    207      -4.9989      2.00000
    208      -4.9040      2.00000
    209      -4.8181      2.00000
    210      -4.8181      2.00000
    211      -4.7261      2.00000
    212      -4.7261      2.00000
    213      -4.6992      2.00000
    214      -4.6245      2.00000
    215      -4.6245      2.00000
    216      -3.4156      2.00000
    217      -3.4156      2.00000
    218      -3.4053      2.00000
    219      -3.3006      2.00000
    220      -3.3006      2.00000
    221      -3.2911      2.00000
    222      -3.2343      2.00000
    223      -3.1474      2.00000
    224      -3.1353      2.00000
    225      -3.1353      2.00000
    226      -3.0953      2.00000
    227      -3.0293      2.00000
    228      -3.0293      2.00000
    229      -3.0100      2.00000
    230      -2.9842      2.00000
    231      -2.9842      2.00000
    232      -2.9354      2.00000
    233      -2.9354      2.00000
    234      -2.9240      2.00000
    235      -2.8883      2.00000
    236      -2.8762      2.00000
    237      -2.8546      2.00000
    238      -2.8546      2.00000
    239      -2.8414      2.00000
    240      -2.8414      2.00000
    241      -2.7912      2.00000
    242      -2.7830      2.00000
    243      -2.7830      2.00000
    244      -2.7530      2.00000
    245      -2.7285      2.00000
    246      -2.7285      2.00000
    247      -2.6714      2.00000
    248      -2.6704      2.00000
    249      -2.6704      2.00000
    250      -2.6421      2.00000
    251      -2.6043      2.00000
    252      -2.6043      2.00000
    253      -2.6001      2.00000
    254      -2.5171      2.00000
    255      -2.5171      2.00000
    256      -2.5170      2.00000
    257      -2.4820      2.00000
    258      -2.4549      2.00000
    259      -2.4549      2.00000
    260      -2.4333      2.00000
    261      -2.4224      2.00000
    262      -2.4224      2.00000
    263      -2.3626      2.00000
    264      -2.3293      2.00000
    265      -2.3293      2.00000
    266      -2.3018      2.00000
    267      -2.2478      2.00000
    268      -2.2478      2.00000
    269      -2.2194      2.00000
    270      -2.1944      2.00000
    271      -2.1944      2.00000
    272      -1.9929      2.00000
    273      -1.5139      2.00000
    274      -1.4801      2.00000
    275      -1.3248      2.00000
    276      -1.2737      2.00000
    277      -1.2400      2.00000
    278      -1.2400      2.00000
    279      -1.1233      2.00000
    280      -1.0394      2.00000
    281      -1.0394      2.00000
    282      -1.0280      2.00000
    283      -0.9571      2.00000
    284      -0.9261      2.00000
    285      -0.8880      2.00000
    286      -0.8757      2.00000
    287      -0.8757      2.00000
    288      -0.8440      2.00000
    289      -0.8175      2.00000
    290      -0.8175      2.00000
    291      -0.7584      2.00000
    292      -0.7584      2.00000
    293      -0.7449      2.00000
    294      -0.7322      2.00000
    295      -0.7322      2.00000
    296      -0.7013      2.00000
    297      -0.7013      2.00000
    298      -0.6446      2.00000
    299      -0.6172      2.00000
    300      -0.6172      2.00000
    301      -0.6070      2.00000
    302      -0.5852      2.00000
    303      -0.5852      2.00000
    304      -0.5310      2.00000
    305      -0.5199      2.00000
    306      -0.5199      2.00000
    307      -0.5008      2.00000
    308      -0.5008      2.00000
    309      -0.4857      2.00000
    310      -0.4545      2.00000
    311      -0.4077      2.00000
    312      -0.4077      2.00000
    313      -0.3983      2.00000
    314      -0.3610      2.00000
    315      -0.3610      2.00000
    316      -0.3382      2.00000
    317      -0.3382      2.00000
    318      -0.3042      2.00000
    319      -0.3041      2.00000
    320      -0.2698      2.00000
    321      -0.2698      2.00000
    322      -0.2654      2.00000
    323      -0.2375      2.00000
    324      -0.1957      2.00000
    325      -0.1957      2.00000
    326      -0.1723      2.00000
    327      -0.1723      2.00000
    328      -0.1264      2.00000
    329      -0.1264      2.00000
    330      -0.1128      2.00000
    331      -0.0840      2.00000
    332      -0.0840      2.00000
    333      -0.0545      2.00000
    334      -0.0388      2.00000
    335      -0.0388      2.00000
    336      -0.0126      2.00000
    337       0.0250      2.00000
    338       0.0250      2.00000
    339       0.0532      2.00000
    340       0.0679      2.00000
    341       0.0679      2.00000
    342       0.0970      2.00000
    343       0.1669      2.00000
    344       0.1669      2.00000
    345       0.1781      2.00000
    346       0.1969      2.00000
    347       0.1969      2.00000
    348       0.1973      2.00000
    349       0.2081      2.00000
    350       0.2947      2.00000
    351       0.2947      2.00000
    352       0.3337      2.00000
    353       0.3337      2.00000
    354       0.3501      2.00000
    355       0.3608      2.00000
    356       0.4117      2.00000
    357       0.4117      2.00000
    358       0.4935      2.00000
    359       0.4935      2.00000
    360       0.5520      2.00000
    361       0.6363      2.00000
    362       0.6516      2.00000
    363       0.6516      2.00000
    364       0.6814      2.00000
    365       0.6814      2.00000
    366       0.7108      2.00000
    367       0.8080      2.00000
    368       0.8080      2.00000
    369       0.8503      2.00000
    370       0.8503      2.00000
    371       0.9098      2.00000
    372       0.9338      2.00000
    373       0.9338      2.00000
    374       0.9709      2.00000
    375       0.9842      2.00000
    376       0.9842      2.00000
    377       1.0226      2.00000
    378       1.0226      2.00000
    379       1.0239      2.00000
    380       1.0397      2.00000
    381       1.0397      2.00000
    382       1.1134      2.00000
    383       1.1807      2.00000
    384       1.1807      2.00000
    385       1.1829      2.00000
    386       1.2255      2.00000
    387       1.2324      2.00000
    388       1.2324      2.00000
    389       1.2811      2.00000
    390       1.2811      2.00000
    391       1.2904      2.00000
    392       1.3176      2.00000
    393       1.3176      2.00000
    394       1.3674      2.00000
    395       1.3674      2.00000
    396       1.3863      2.00000
    397       1.4023      2.00000
    398       1.4023      2.00000
    399       1.4086      2.00000
    400       1.4331      2.00000
    401       1.4331      2.00000
    402       1.4374      2.00000
    403       1.4783      2.00000
    404       1.4783      2.00000
    405       1.4814      2.00000
    406       1.5143      2.00000
    407       1.5143      2.00000
    408       1.5421      2.00000
    409       1.5839      2.00000
    410       1.5839      2.00000
    411       1.6091      2.00000
    412       1.6091      2.00000
    413       1.6135      2.00000
    414       1.6587      2.00000
    415       1.6814      2.00000
    416       1.6815      2.00000
    417       1.7469      2.00000
    418       1.7469      2.00000
    419       1.7944      2.00000
    420       1.8585      2.00000
    421       1.9198      2.00000
    422       1.9198      2.00000
    423       1.9749      2.00000
    424       2.0071      2.00000
    425       2.0071      2.00000
    426       2.9590      2.00000
    427       2.9590      2.00000
    428       3.0487      2.00000
    429       6.2425      0.00000
    430       7.3087      0.00000
    431       7.8291      0.00000
    432       7.9533      0.00000
    433       7.9788      0.00000
    434       7.9788      0.00000
    435       8.0096      0.00000
    436       8.2471      0.00000
    437       8.3132      0.00000
    438       8.3132      0.00000
    439       8.3535      0.00000
    440       8.4413      0.00000
    441       8.4878      0.00000
    442       8.4935      0.00000
    443       8.4935      0.00000
    444       8.5240      0.00000
    445       8.5594      0.00000
    446       8.5594      0.00000
    447       8.6368      0.00000
    448       8.6368      0.00000
    449       8.6468      0.00000
    450       8.6871      0.00000
    451       8.6871      0.00000
    452       8.7037      0.00000
    453       8.7445      0.00000
    454       8.7445      0.00000
    455       8.7474      0.00000
    456       8.8073      0.00000
    457       8.8073      0.00000
    458       8.8164      0.00000
    459       8.8951      0.00000
    460       8.8951      0.00000
    461       8.9091      0.00000
    462       8.9435      0.00000
    463       8.9435      0.00000
    464       8.9439      0.00000
    465       9.0054      0.00000
    466       9.0054      0.00000
    467       9.0294      0.00000
    468       9.0782      0.00000
    469       9.0782      0.00000
    470       9.1052      0.00000
    471       9.1052      0.00000
    472       9.1739      0.00000
    473       9.1870      0.00000
    474       9.1870      0.00000
    475       9.1992      0.00000
    476       9.2183      0.00000
    477       9.2183      0.00000
    478       9.2420      0.00000
    479       9.2420      0.00000
    480       9.2931      0.00000
    481       9.3011      0.00000
    482       9.3011      0.00000
    483       9.3189      0.00000
    484       9.3281      0.00000
    485       9.3281      0.00000
    486       9.3644      0.00000
    487       9.3644      0.00000
    488       9.3916      0.00000
    489       9.3916      0.00000
    490       9.4278      0.00000
    491       9.4382      0.00000
    492       9.4382      0.00000
    493       9.4612      0.00000
    494       9.4612      0.00000
    495       9.4628      0.00000
    496       9.4958      0.00000
    497       9.4958      0.00000
    498       9.5233      0.00000
    499       9.5559      0.00000
    500       9.5559      0.00000
    501       9.5882      0.00000
    502       9.6108      0.00000
    503       9.6108      0.00000
    504       9.6500      0.00000
    505       9.6500      0.00000
    506       9.6642      0.00000
    507       9.6642      0.00000
    508       9.6681      0.00000
    509       9.7208      0.00000
    510       9.7208      0.00000
    511       9.7453      0.00000
    512       9.7453      0.00000
    513       9.7526      0.00000
    514       9.7750      0.00000
    515       9.7753      0.00000
    516       9.8057      0.00000
    517       9.8238      0.00000
    518       9.8276      0.00000
    519       9.8416      0.00000
    520       9.8603      0.00000
    521       9.8720      0.00000
    522       9.8946      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4753      2.00000
      2     -36.4737      2.00000
      3     -36.4734      2.00000
      4     -36.4694      2.00000
      5     -36.3894      2.00000
      6     -36.2105      2.00000
      7     -36.1572      2.00000
      8     -36.1315      2.00000
      9     -36.0759      2.00000
     10     -36.0410      2.00000
     11     -36.0017      2.00000
     12     -35.9727      2.00000
     13     -35.9693      2.00000
     14     -35.9693      2.00000
     15     -35.8748      2.00000
     16     -35.8550      2.00000
     17     -35.8523      2.00000
     18     -35.8523      2.00000
     19     -35.7795      2.00000
     20     -35.7642      2.00000
     21     -35.6987      2.00000
     22     -35.6569      2.00000
     23     -35.6542      2.00000
     24     -35.6541      2.00000
     25     -35.4684      2.00000
     26     -35.4652      2.00000
     27     -35.4652      2.00000
     28     -35.0707      2.00000
     29     -35.0623      2.00000
     30     -35.0623      2.00000
     31     -18.7376      2.00000
     32     -18.6685      2.00000
     33     -18.6147      2.00000
     34     -18.5861      2.00000
     35     -18.5105      2.00000
     36     -18.4792      2.00000
     37     -18.4025      2.00000
     38     -18.3207      2.00000
     39     -18.2783      2.00000
     40     -18.2160      2.00000
     41     -18.1796      2.00000
     42     -18.1345      2.00000
     43     -18.1199      2.00000
     44     -18.1002      2.00000
     45     -18.0867      2.00000
     46     -18.0477      2.00000
     47     -17.9594      2.00000
     48     -17.8985      2.00000
     49     -17.8315      2.00000
     50     -17.8152      2.00000
     51     -17.7551      2.00000
     52     -17.6858      2.00000
     53     -17.6633      2.00000
     54     -17.6030      2.00000
     55     -17.5907      2.00000
     56     -17.5796      2.00000
     57     -17.5683      2.00000
     58     -17.5539      2.00000
     59     -17.5188      2.00000
     60     -17.5023      2.00000
     61     -17.4579      2.00000
     62     -17.4524      2.00000
     63     -17.4260      2.00000
     64     -17.4065      2.00000
     65     -17.3762      2.00000
     66     -17.3492      2.00000
     67     -17.3316      2.00000
     68     -17.3182      2.00000
     69     -17.3072      2.00000
     70     -17.2878      2.00000
     71     -17.2754      2.00000
     72     -17.2683      2.00000
     73     -17.2573      2.00000
     74     -17.2416      2.00000
     75     -17.2303      2.00000
     76     -17.2231      2.00000
     77     -17.1873      2.00000
     78     -17.1727      2.00000
     79     -17.1536      2.00000
     80     -17.1453      2.00000
     81     -17.1385      2.00000
     82     -17.1222      2.00000
     83     -17.1139      2.00000
     84     -17.0972      2.00000
     85     -17.0877      2.00000
     86     -17.0787      2.00000
     87     -17.0712      2.00000
     88     -17.0633      2.00000
     89     -17.0582      2.00000
     90     -17.0503      2.00000
     91     -17.0387      2.00000
     92     -17.0227      2.00000
     93     -17.0125      2.00000
     94     -17.0023      2.00000
     95     -16.9874      2.00000
     96     -16.9791      2.00000
     97     -16.9585      2.00000
     98     -16.9497      2.00000
     99     -16.9287      2.00000
    100     -16.9252      2.00000
    101     -16.9075      2.00000
    102     -16.8955      2.00000
    103     -16.8823      2.00000
    104     -16.8771      2.00000
    105     -16.8716      2.00000
    106     -16.8542      2.00000
    107     -16.8458      2.00000
    108     -16.8286      2.00000
    109     -16.8195      2.00000
    110     -16.8023      2.00000
    111     -16.7797      2.00000
    112     -16.7717      2.00000
    113     -16.7610      2.00000
    114     -16.7549      2.00000
    115     -16.7363      2.00000
    116     -16.7181      2.00000
    117     -16.7119      2.00000
    118     -16.7034      2.00000
    119     -16.6803      2.00000
    120     -16.6409      2.00000
    121     -16.6248      2.00000
    122     -16.5990      2.00000
    123     -16.5759      2.00000
    124     -16.5723      2.00000
    125     -16.5511      2.00000
    126     -16.5210      2.00000
    127     -16.4789      2.00000
    128     -16.4288      2.00000
    129     -16.4202      2.00000
    130     -16.3906      2.00000
    131     -16.2974      2.00000
    132     -16.2900      2.00000
    133     -16.2771      2.00000
    134     -16.2710      2.00000
    135     -16.2452      2.00000
    136     -16.1878      2.00000
    137     -16.0790      2.00000
    138     -16.0399      2.00000
    139     -15.8510      2.00000
    140     -15.8313      2.00000
    141     -15.7836      2.00000
    142     -15.7287      2.00000
    143     -15.6920      2.00000
    144     -15.6742      2.00000
    145     -15.6501      2.00000
    146     -15.6278      2.00000
    147     -15.5975      2.00000
    148     -15.5457      2.00000
    149     -15.5250      2.00000
    150     -15.5047      2.00000
    151     -15.4910      2.00000
    152     -15.4603      2.00000
    153     -15.4488      2.00000
    154     -15.4436      2.00000
    155     -15.4228      2.00000
    156     -15.4202      2.00000
    157     -15.4145      2.00000
    158     -15.3989      2.00000
    159     -15.3816      2.00000
    160     -15.3133      2.00000
    161     -15.2999      2.00000
    162     -15.2955      2.00000
    163     -15.2738      2.00000
    164     -15.2539      2.00000
    165     -15.2367      2.00000
    166     -15.2312      2.00000
    167     -15.2063      2.00000
    168     -15.1926      2.00000
    169     -15.1757      2.00000
    170     -15.1635      2.00000
    171     -15.1356      2.00000
    172     -15.1292      2.00000
    173     -15.1133      2.00000
    174     -15.1039      2.00000
    175     -15.0806      2.00000
    176     -15.0602      2.00000
    177     -15.0469      2.00000
    178     -15.0264      2.00000
    179     -15.0164      2.00000
    180     -15.0150      2.00000
    181     -14.9969      2.00000
    182     -14.9736      2.00000
    183     -14.9618      2.00000
    184     -14.9534      2.00000
    185     -14.9449      2.00000
    186     -14.9235      2.00000
    187     -14.9120      2.00000
    188     -14.8794      2.00000
    189     -14.8630      2.00000
    190     -14.8584      2.00000
    191     -14.8323      2.00000
    192     -14.8013      2.00000
    193     -14.7917      2.00000
    194     -14.7757      2.00000
    195     -14.6629      2.00000
    196     -13.8881      2.00000
    197     -10.8791      2.00000
    198      -5.5068      2.00000
    199      -5.4256      2.00000
    200      -5.3556      2.00000
    201      -5.3041      2.00000
    202      -5.2062      2.00000
    203      -5.1817      2.00000
    204      -5.1261      2.00000
    205      -5.0297      2.00000
    206      -5.0102      2.00000
    207      -4.9539      2.00000
    208      -4.8822      2.00000
    209      -4.8544      2.00000
    210      -4.8324      2.00000
    211      -4.7581      2.00000
    212      -4.7346      2.00000
    213      -4.7124      2.00000
    214      -4.6387      2.00000
    215      -4.5778      2.00000
    216      -3.6550      2.00000
    217      -3.5543      2.00000
    218      -3.3890      2.00000
    219      -3.3565      2.00000
    220      -3.3097      2.00000
    221      -3.2567      2.00000
    222      -3.2054      2.00000
    223      -3.1737      2.00000
    224      -3.1679      2.00000
    225      -3.1179      2.00000
    226      -3.1079      2.00000
    227      -3.0822      2.00000
    228      -3.0669      2.00000
    229      -3.0466      2.00000
    230      -3.0100      2.00000
    231      -3.0051      2.00000
    232      -2.9792      2.00000
    233      -2.9699      2.00000
    234      -2.9336      2.00000
    235      -2.9257      2.00000
    236      -2.8968      2.00000
    237      -2.8824      2.00000
    238      -2.8494      2.00000
    239      -2.8139      2.00000
    240      -2.8083      2.00000
    241      -2.7860      2.00000
    242      -2.7836      2.00000
    243      -2.7627      2.00000
    244      -2.7385      2.00000
    245      -2.7360      2.00000
    246      -2.7072      2.00000
    247      -2.6870      2.00000
    248      -2.6473      2.00000
    249      -2.6347      2.00000
    250      -2.6207      2.00000
    251      -2.6118      2.00000
    252      -2.5758      2.00000
    253      -2.5653      2.00000
    254      -2.5603      2.00000
    255      -2.5165      2.00000
    256      -2.4979      2.00000
    257      -2.4787      2.00000
    258      -2.4588      2.00000
    259      -2.4389      2.00000
    260      -2.4230      2.00000
    261      -2.4049      2.00000
    262      -2.3907      2.00000
    263      -2.3508      2.00000
    264      -2.2999      2.00000
    265      -2.2669      2.00000
    266      -2.2570      2.00000
    267      -2.2076      2.00000
    268      -2.2034      2.00000
    269      -2.1414      2.00000
    270      -2.1305      2.00000
    271      -2.1128      2.00000
    272      -1.9818      2.00000
    273      -1.5086      2.00000
    274      -1.3694      2.00000
    275      -1.2801      2.00000
    276      -1.2118      2.00000
    277      -1.1846      2.00000
    278      -1.1672      2.00000
    279      -1.1519      2.00000
    280      -1.0465      2.00000
    281      -1.0040      2.00000
    282      -0.9867      2.00000
    283      -0.9574      2.00000
    284      -0.9364      2.00000
    285      -0.9040      2.00000
    286      -0.8733      2.00000
    287      -0.8508      2.00000
    288      -0.8335      2.00000
    289      -0.8166      2.00000
    290      -0.8053      2.00000
    291      -0.7859      2.00000
    292      -0.7712      2.00000
    293      -0.7597      2.00000
    294      -0.7495      2.00000
    295      -0.7148      2.00000
    296      -0.6993      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6385      2.00000
    300      -0.6109      2.00000
    301      -0.5962      2.00000
    302      -0.5733      2.00000
    303      -0.5607      2.00000
    304      -0.5361      2.00000
    305      -0.5238      2.00000
    306      -0.5156      2.00000
    307      -0.4911      2.00000
    308      -0.4758      2.00000
    309      -0.4504      2.00000
    310      -0.4446      2.00000
    311      -0.4298      2.00000
    312      -0.4133      2.00000
    313      -0.4117      2.00000
    314      -0.3797      2.00000
    315      -0.3629      2.00000
    316      -0.3564      2.00000
    317      -0.3391      2.00000
    318      -0.3314      2.00000
    319      -0.3106      2.00000
    320      -0.3076      2.00000
    321      -0.2860      2.00000
    322      -0.2475      2.00000
    323      -0.2394      2.00000
    324      -0.2188      2.00000
    325      -0.2126      2.00000
    326      -0.1953      2.00000
    327      -0.1847      2.00000
    328      -0.1795      2.00000
    329      -0.1502      2.00000
    330      -0.1333      2.00000
    331      -0.1155      2.00000
    332      -0.0919      2.00000
    333      -0.0821      2.00000
    334      -0.0658      2.00000
    335      -0.0510      2.00000
    336      -0.0443      2.00000
    337      -0.0112      2.00000
    338       0.0008      2.00000
    339       0.0346      2.00000
    340       0.0511      2.00000
    341       0.0621      2.00000
    342       0.0931      2.00000
    343       0.1122      2.00000
    344       0.1397      2.00000
    345       0.1777      2.00000
    346       0.1835      2.00000
    347       0.2040      2.00000
    348       0.2229      2.00000
    349       0.2516      2.00000
    350       0.2874      2.00000
    351       0.3186      2.00000
    352       0.3314      2.00000
    353       0.3602      2.00000
    354       0.3881      2.00000
    355       0.4332      2.00000
    356       0.4499      2.00000
    357       0.4640      2.00000
    358       0.4996      2.00000
    359       0.5379      2.00000
    360       0.5973      2.00000
    361       0.6087      2.00000
    362       0.6287      2.00000
    363       0.6348      2.00000
    364       0.6823      2.00000
    365       0.6879      2.00000
    366       0.7255      2.00000
    367       0.7835      2.00000
    368       0.7972      2.00000
    369       0.8288      2.00000
    370       0.8771      2.00000
    371       0.9024      2.00000
    372       0.9465      2.00000
    373       0.9542      2.00000
    374       0.9588      2.00000
    375       0.9813      2.00000
    376       0.9908      2.00000
    377       1.0219      2.00000
    378       1.0341      2.00000
    379       1.0477      2.00000
    380       1.0745      2.00000
    381       1.1264      2.00000
    382       1.1348      2.00000
    383       1.1454      2.00000
    384       1.1558      2.00000
    385       1.1608      2.00000
    386       1.1857      2.00000
    387       1.1950      2.00000
    388       1.2039      2.00000
    389       1.2388      2.00000
    390       1.2614      2.00000
    391       1.2854      2.00000
    392       1.3022      2.00000
    393       1.3183      2.00000
    394       1.3383      2.00000
    395       1.3520      2.00000
    396       1.3677      2.00000
    397       1.3728      2.00000
    398       1.3972      2.00000
    399       1.4134      2.00000
    400       1.4177      2.00000
    401       1.4335      2.00000
    402       1.4505      2.00000
    403       1.4657      2.00000
    404       1.4786      2.00000
    405       1.4833      2.00000
    406       1.5151      2.00000
    407       1.5469      2.00000
    408       1.5608      2.00000
    409       1.5807      2.00000
    410       1.5909      2.00000
    411       1.6104      2.00000
    412       1.6294      2.00000
    413       1.6398      2.00000
    414       1.6606      2.00000
    415       1.7023      2.00000
    416       1.7168      2.00000
    417       1.7270      2.00000
    418       1.7548      2.00000
    419       1.7767      2.00000
    420       1.7795      2.00000
    421       1.8394      2.00000
    422       1.8953      2.00000
    423       1.9494      2.00000
    424       1.9702      2.00000
    425       2.0106      2.00000
    426       2.8732      2.00000
    427       2.9285      2.00000
    428       3.0564      2.00000
    429       6.5109      0.00000
    430       7.7064      0.00000
    431       7.7766      0.00000
    432       7.8791      0.00000
    433       7.9822      0.00000
    434       8.1076      0.00000
    435       8.1221      0.00000
    436       8.1853      0.00000
    437       8.2943      0.00000
    438       8.3302      0.00000
    439       8.3680      0.00000
    440       8.3806      0.00000
    441       8.4131      0.00000
    442       8.4549      0.00000
    443       8.4873      0.00000
    444       8.5273      0.00000
    445       8.5411      0.00000
    446       8.5879      0.00000
    447       8.5955      0.00000
    448       8.6466      0.00000
    449       8.6556      0.00000
    450       8.6652      0.00000
    451       8.7192      0.00000
    452       8.7413      0.00000
    453       8.7696      0.00000
    454       8.7882      0.00000
    455       8.8061      0.00000
    456       8.8120      0.00000
    457       8.8595      0.00000
    458       8.8698      0.00000
    459       8.8726      0.00000
    460       8.9029      0.00000
    461       8.9230      0.00000
    462       8.9360      0.00000
    463       8.9461      0.00000
    464       8.9811      0.00000
    465       9.0044      0.00000
    466       9.0092      0.00000
    467       9.0250      0.00000
    468       9.0512      0.00000
    469       9.0715      0.00000
    470       9.0965      0.00000
    471       9.1272      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1624      0.00000
    475       9.1796      0.00000
    476       9.1946      0.00000
    477       9.2044      0.00000
    478       9.2145      0.00000
    479       9.2272      0.00000
    480       9.2417      0.00000
    481       9.2671      0.00000
    482       9.2805      0.00000
    483       9.2848      0.00000
    484       9.3022      0.00000
    485       9.3122      0.00000
    486       9.3246      0.00000
    487       9.3305      0.00000
    488       9.3584      0.00000
    489       9.3758      0.00000
    490       9.4072      0.00000
    491       9.4146      0.00000
    492       9.4385      0.00000
    493       9.4432      0.00000
    494       9.4521      0.00000
    495       9.4802      0.00000
    496       9.4854      0.00000
    497       9.4999      0.00000
    498       9.5091      0.00000
    499       9.5314      0.00000
    500       9.5433      0.00000
    501       9.5558      0.00000
    502       9.5710      0.00000
    503       9.5951      0.00000
    504       9.5972      0.00000
    505       9.6024      0.00000
    506       9.6308      0.00000
    507       9.6575      0.00000
    508       9.6653      0.00000
    509       9.6781      0.00000
    510       9.7162      0.00000
    511       9.7216      0.00000
    512       9.7275      0.00000
    513       9.7398      0.00000
    514       9.7566      0.00000
    515       9.7642      0.00000
    516       9.7742      0.00000
    517       9.7936      0.00000
    518       9.8069      0.00000
    519       9.8191      0.00000
    520       9.8449      0.00000
    521       9.8681      0.00000
    522       9.8953      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4753      2.00000
      2     -36.4737      2.00000
      3     -36.4734      2.00000
      4     -36.4694      2.00000
      5     -36.3894      2.00000
      6     -36.2105      2.00000
      7     -36.1572      2.00000
      8     -36.1315      2.00000
      9     -36.0759      2.00000
     10     -36.0410      2.00000
     11     -36.0017      2.00000
     12     -35.9727      2.00000
     13     -35.9693      2.00000
     14     -35.9693      2.00000
     15     -35.8748      2.00000
     16     -35.8550      2.00000
     17     -35.8523      2.00000
     18     -35.8523      2.00000
     19     -35.7795      2.00000
     20     -35.7642      2.00000
     21     -35.6987      2.00000
     22     -35.6569      2.00000
     23     -35.6542      2.00000
     24     -35.6541      2.00000
     25     -35.4684      2.00000
     26     -35.4652      2.00000
     27     -35.4652      2.00000
     28     -35.0707      2.00000
     29     -35.0623      2.00000
     30     -35.0623      2.00000
     31     -18.7376      2.00000
     32     -18.6685      2.00000
     33     -18.6147      2.00000
     34     -18.5861      2.00000
     35     -18.5105      2.00000
     36     -18.4792      2.00000
     37     -18.4025      2.00000
     38     -18.3207      2.00000
     39     -18.2783      2.00000
     40     -18.2160      2.00000
     41     -18.1796      2.00000
     42     -18.1345      2.00000
     43     -18.1199      2.00000
     44     -18.1002      2.00000
     45     -18.0867      2.00000
     46     -18.0477      2.00000
     47     -17.9595      2.00000
     48     -17.8985      2.00000
     49     -17.8315      2.00000
     50     -17.8152      2.00000
     51     -17.7551      2.00000
     52     -17.6858      2.00000
     53     -17.6633      2.00000
     54     -17.6030      2.00000
     55     -17.5907      2.00000
     56     -17.5796      2.00000
     57     -17.5683      2.00000
     58     -17.5539      2.00000
     59     -17.5188      2.00000
     60     -17.5023      2.00000
     61     -17.4579      2.00000
     62     -17.4524      2.00000
     63     -17.4260      2.00000
     64     -17.4065      2.00000
     65     -17.3762      2.00000
     66     -17.3492      2.00000
     67     -17.3316      2.00000
     68     -17.3182      2.00000
     69     -17.3072      2.00000
     70     -17.2878      2.00000
     71     -17.2754      2.00000
     72     -17.2683      2.00000
     73     -17.2573      2.00000
     74     -17.2416      2.00000
     75     -17.2303      2.00000
     76     -17.2231      2.00000
     77     -17.1873      2.00000
     78     -17.1727      2.00000
     79     -17.1536      2.00000
     80     -17.1453      2.00000
     81     -17.1385      2.00000
     82     -17.1222      2.00000
     83     -17.1139      2.00000
     84     -17.0972      2.00000
     85     -17.0877      2.00000
     86     -17.0787      2.00000
     87     -17.0712      2.00000
     88     -17.0633      2.00000
     89     -17.0581      2.00000
     90     -17.0503      2.00000
     91     -17.0387      2.00000
     92     -17.0227      2.00000
     93     -17.0125      2.00000
     94     -17.0023      2.00000
     95     -16.9874      2.00000
     96     -16.9791      2.00000
     97     -16.9585      2.00000
     98     -16.9497      2.00000
     99     -16.9287      2.00000
    100     -16.9252      2.00000
    101     -16.9075      2.00000
    102     -16.8955      2.00000
    103     -16.8823      2.00000
    104     -16.8771      2.00000
    105     -16.8716      2.00000
    106     -16.8542      2.00000
    107     -16.8458      2.00000
    108     -16.8286      2.00000
    109     -16.8195      2.00000
    110     -16.8023      2.00000
    111     -16.7797      2.00000
    112     -16.7717      2.00000
    113     -16.7610      2.00000
    114     -16.7549      2.00000
    115     -16.7363      2.00000
    116     -16.7181      2.00000
    117     -16.7119      2.00000
    118     -16.7034      2.00000
    119     -16.6803      2.00000
    120     -16.6409      2.00000
    121     -16.6248      2.00000
    122     -16.5990      2.00000
    123     -16.5758      2.00000
    124     -16.5723      2.00000
    125     -16.5511      2.00000
    126     -16.5210      2.00000
    127     -16.4789      2.00000
    128     -16.4289      2.00000
    129     -16.4202      2.00000
    130     -16.3906      2.00000
    131     -16.2974      2.00000
    132     -16.2900      2.00000
    133     -16.2771      2.00000
    134     -16.2710      2.00000
    135     -16.2452      2.00000
    136     -16.1878      2.00000
    137     -16.0790      2.00000
    138     -16.0399      2.00000
    139     -15.8510      2.00000
    140     -15.8313      2.00000
    141     -15.7836      2.00000
    142     -15.7287      2.00000
    143     -15.6920      2.00000
    144     -15.6742      2.00000
    145     -15.6501      2.00000
    146     -15.6278      2.00000
    147     -15.5975      2.00000
    148     -15.5457      2.00000
    149     -15.5250      2.00000
    150     -15.5047      2.00000
    151     -15.4910      2.00000
    152     -15.4603      2.00000
    153     -15.4488      2.00000
    154     -15.4436      2.00000
    155     -15.4228      2.00000
    156     -15.4202      2.00000
    157     -15.4145      2.00000
    158     -15.3989      2.00000
    159     -15.3816      2.00000
    160     -15.3133      2.00000
    161     -15.2999      2.00000
    162     -15.2955      2.00000
    163     -15.2738      2.00000
    164     -15.2539      2.00000
    165     -15.2367      2.00000
    166     -15.2312      2.00000
    167     -15.2063      2.00000
    168     -15.1926      2.00000
    169     -15.1757      2.00000
    170     -15.1635      2.00000
    171     -15.1356      2.00000
    172     -15.1292      2.00000
    173     -15.1133      2.00000
    174     -15.1039      2.00000
    175     -15.0806      2.00000
    176     -15.0602      2.00000
    177     -15.0469      2.00000
    178     -15.0264      2.00000
    179     -15.0164      2.00000
    180     -15.0150      2.00000
    181     -14.9969      2.00000
    182     -14.9736      2.00000
    183     -14.9618      2.00000
    184     -14.9535      2.00000
    185     -14.9449      2.00000
    186     -14.9235      2.00000
    187     -14.9120      2.00000
    188     -14.8794      2.00000
    189     -14.8630      2.00000
    190     -14.8584      2.00000
    191     -14.8323      2.00000
    192     -14.8013      2.00000
    193     -14.7917      2.00000
    194     -14.7757      2.00000
    195     -14.6629      2.00000
    196     -13.8881      2.00000
    197     -10.8791      2.00000
    198      -5.5068      2.00000
    199      -5.4256      2.00000
    200      -5.3556      2.00000
    201      -5.3041      2.00000
    202      -5.2062      2.00000
    203      -5.1817      2.00000
    204      -5.1261      2.00000
    205      -5.0297      2.00000
    206      -5.0102      2.00000
    207      -4.9539      2.00000
    208      -4.8822      2.00000
    209      -4.8544      2.00000
    210      -4.8324      2.00000
    211      -4.7581      2.00000
    212      -4.7346      2.00000
    213      -4.7124      2.00000
    214      -4.6387      2.00000
    215      -4.5778      2.00000
    216      -3.6550      2.00000
    217      -3.5543      2.00000
    218      -3.3890      2.00000
    219      -3.3565      2.00000
    220      -3.3097      2.00000
    221      -3.2567      2.00000
    222      -3.2054      2.00000
    223      -3.1737      2.00000
    224      -3.1679      2.00000
    225      -3.1179      2.00000
    226      -3.1079      2.00000
    227      -3.0822      2.00000
    228      -3.0669      2.00000
    229      -3.0466      2.00000
    230      -3.0100      2.00000
    231      -3.0051      2.00000
    232      -2.9792      2.00000
    233      -2.9698      2.00000
    234      -2.9336      2.00000
    235      -2.9257      2.00000
    236      -2.8968      2.00000
    237      -2.8824      2.00000
    238      -2.8494      2.00000
    239      -2.8139      2.00000
    240      -2.8083      2.00000
    241      -2.7860      2.00000
    242      -2.7836      2.00000
    243      -2.7627      2.00000
    244      -2.7385      2.00000
    245      -2.7360      2.00000
    246      -2.7072      2.00000
    247      -2.6870      2.00000
    248      -2.6473      2.00000
    249      -2.6347      2.00000
    250      -2.6207      2.00000
    251      -2.6118      2.00000
    252      -2.5758      2.00000
    253      -2.5653      2.00000
    254      -2.5603      2.00000
    255      -2.5165      2.00000
    256      -2.4979      2.00000
    257      -2.4787      2.00000
    258      -2.4588      2.00000
    259      -2.4389      2.00000
    260      -2.4230      2.00000
    261      -2.4049      2.00000
    262      -2.3907      2.00000
    263      -2.3508      2.00000
    264      -2.2999      2.00000
    265      -2.2669      2.00000
    266      -2.2570      2.00000
    267      -2.2076      2.00000
    268      -2.2034      2.00000
    269      -2.1414      2.00000
    270      -2.1305      2.00000
    271      -2.1128      2.00000
    272      -1.9818      2.00000
    273      -1.5086      2.00000
    274      -1.3694      2.00000
    275      -1.2801      2.00000
    276      -1.2118      2.00000
    277      -1.1846      2.00000
    278      -1.1672      2.00000
    279      -1.1519      2.00000
    280      -1.0465      2.00000
    281      -1.0040      2.00000
    282      -0.9867      2.00000
    283      -0.9574      2.00000
    284      -0.9364      2.00000
    285      -0.9040      2.00000
    286      -0.8733      2.00000
    287      -0.8508      2.00000
    288      -0.8335      2.00000
    289      -0.8166      2.00000
    290      -0.8053      2.00000
    291      -0.7859      2.00000
    292      -0.7712      2.00000
    293      -0.7597      2.00000
    294      -0.7495      2.00000
    295      -0.7148      2.00000
    296      -0.6993      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6385      2.00000
    300      -0.6109      2.00000
    301      -0.5962      2.00000
    302      -0.5733      2.00000
    303      -0.5607      2.00000
    304      -0.5361      2.00000
    305      -0.5238      2.00000
    306      -0.5156      2.00000
    307      -0.4911      2.00000
    308      -0.4758      2.00000
    309      -0.4504      2.00000
    310      -0.4446      2.00000
    311      -0.4298      2.00000
    312      -0.4133      2.00000
    313      -0.4117      2.00000
    314      -0.3797      2.00000
    315      -0.3629      2.00000
    316      -0.3564      2.00000
    317      -0.3391      2.00000
    318      -0.3314      2.00000
    319      -0.3106      2.00000
    320      -0.3076      2.00000
    321      -0.2860      2.00000
    322      -0.2475      2.00000
    323      -0.2394      2.00000
    324      -0.2188      2.00000
    325      -0.2126      2.00000
    326      -0.1953      2.00000
    327      -0.1847      2.00000
    328      -0.1795      2.00000
    329      -0.1502      2.00000
    330      -0.1333      2.00000
    331      -0.1155      2.00000
    332      -0.0919      2.00000
    333      -0.0821      2.00000
    334      -0.0658      2.00000
    335      -0.0510      2.00000
    336      -0.0443      2.00000
    337      -0.0112      2.00000
    338       0.0008      2.00000
    339       0.0346      2.00000
    340       0.0511      2.00000
    341       0.0621      2.00000
    342       0.0931      2.00000
    343       0.1122      2.00000
    344       0.1397      2.00000
    345       0.1777      2.00000
    346       0.1835      2.00000
    347       0.2040      2.00000
    348       0.2229      2.00000
    349       0.2516      2.00000
    350       0.2874      2.00000
    351       0.3186      2.00000
    352       0.3314      2.00000
    353       0.3602      2.00000
    354       0.3881      2.00000
    355       0.4332      2.00000
    356       0.4499      2.00000
    357       0.4640      2.00000
    358       0.4996      2.00000
    359       0.5379      2.00000
    360       0.5973      2.00000
    361       0.6087      2.00000
    362       0.6287      2.00000
    363       0.6348      2.00000
    364       0.6823      2.00000
    365       0.6879      2.00000
    366       0.7255      2.00000
    367       0.7835      2.00000
    368       0.7972      2.00000
    369       0.8288      2.00000
    370       0.8771      2.00000
    371       0.9024      2.00000
    372       0.9465      2.00000
    373       0.9542      2.00000
    374       0.9588      2.00000
    375       0.9813      2.00000
    376       0.9908      2.00000
    377       1.0219      2.00000
    378       1.0341      2.00000
    379       1.0477      2.00000
    380       1.0745      2.00000
    381       1.1264      2.00000
    382       1.1348      2.00000
    383       1.1454      2.00000
    384       1.1558      2.00000
    385       1.1608      2.00000
    386       1.1857      2.00000
    387       1.1950      2.00000
    388       1.2039      2.00000
    389       1.2388      2.00000
    390       1.2614      2.00000
    391       1.2854      2.00000
    392       1.3022      2.00000
    393       1.3183      2.00000
    394       1.3383      2.00000
    395       1.3520      2.00000
    396       1.3677      2.00000
    397       1.3728      2.00000
    398       1.3972      2.00000
    399       1.4134      2.00000
    400       1.4177      2.00000
    401       1.4335      2.00000
    402       1.4505      2.00000
    403       1.4657      2.00000
    404       1.4786      2.00000
    405       1.4833      2.00000
    406       1.5151      2.00000
    407       1.5469      2.00000
    408       1.5608      2.00000
    409       1.5807      2.00000
    410       1.5909      2.00000
    411       1.6104      2.00000
    412       1.6294      2.00000
    413       1.6398      2.00000
    414       1.6606      2.00000
    415       1.7023      2.00000
    416       1.7168      2.00000
    417       1.7270      2.00000
    418       1.7548      2.00000
    419       1.7767      2.00000
    420       1.7795      2.00000
    421       1.8394      2.00000
    422       1.8953      2.00000
    423       1.9494      2.00000
    424       1.9702      2.00000
    425       2.0106      2.00000
    426       2.8732      2.00000
    427       2.9285      2.00000
    428       3.0564      2.00000
    429       6.5109      0.00000
    430       7.7064      0.00000
    431       7.7766      0.00000
    432       7.8791      0.00000
    433       7.9822      0.00000
    434       8.1076      0.00000
    435       8.1221      0.00000
    436       8.1853      0.00000
    437       8.2943      0.00000
    438       8.3302      0.00000
    439       8.3680      0.00000
    440       8.3807      0.00000
    441       8.4131      0.00000
    442       8.4549      0.00000
    443       8.4873      0.00000
    444       8.5273      0.00000
    445       8.5411      0.00000
    446       8.5879      0.00000
    447       8.5955      0.00000
    448       8.6466      0.00000
    449       8.6556      0.00000
    450       8.6652      0.00000
    451       8.7192      0.00000
    452       8.7413      0.00000
    453       8.7696      0.00000
    454       8.7882      0.00000
    455       8.8061      0.00000
    456       8.8120      0.00000
    457       8.8595      0.00000
    458       8.8698      0.00000
    459       8.8726      0.00000
    460       8.9029      0.00000
    461       8.9230      0.00000
    462       8.9360      0.00000
    463       8.9461      0.00000
    464       8.9811      0.00000
    465       9.0044      0.00000
    466       9.0092      0.00000
    467       9.0250      0.00000
    468       9.0512      0.00000
    469       9.0715      0.00000
    470       9.0965      0.00000
    471       9.1272      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1624      0.00000
    475       9.1796      0.00000
    476       9.1946      0.00000
    477       9.2044      0.00000
    478       9.2145      0.00000
    479       9.2272      0.00000
    480       9.2417      0.00000
    481       9.2671      0.00000
    482       9.2805      0.00000
    483       9.2848      0.00000
    484       9.3022      0.00000
    485       9.3122      0.00000
    486       9.3246      0.00000
    487       9.3305      0.00000
    488       9.3584      0.00000
    489       9.3758      0.00000
    490       9.4072      0.00000
    491       9.4146      0.00000
    492       9.4385      0.00000
    493       9.4432      0.00000
    494       9.4521      0.00000
    495       9.4802      0.00000
    496       9.4854      0.00000
    497       9.4999      0.00000
    498       9.5091      0.00000
    499       9.5314      0.00000
    500       9.5433      0.00000
    501       9.5558      0.00000
    502       9.5710      0.00000
    503       9.5951      0.00000
    504       9.5972      0.00000
    505       9.6024      0.00000
    506       9.6308      0.00000
    507       9.6575      0.00000
    508       9.6653      0.00000
    509       9.6781      0.00000
    510       9.7162      0.00000
    511       9.7216      0.00000
    512       9.7275      0.00000
    513       9.7398      0.00000
    514       9.7566      0.00000
    515       9.7642      0.00000
    516       9.7742      0.00000
    517       9.7938      0.00000
    518       9.8067      0.00000
    519       9.8189      0.00000
    520       9.8403      0.00000
    521       9.8654      0.00000
    522       9.8822      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4753      2.00000
      2     -36.4737      2.00000
      3     -36.4734      2.00000
      4     -36.4694      2.00000
      5     -36.3894      2.00000
      6     -36.2105      2.00000
      7     -36.1572      2.00000
      8     -36.1315      2.00000
      9     -36.0759      2.00000
     10     -36.0410      2.00000
     11     -36.0017      2.00000
     12     -35.9727      2.00000
     13     -35.9693      2.00000
     14     -35.9693      2.00000
     15     -35.8748      2.00000
     16     -35.8550      2.00000
     17     -35.8523      2.00000
     18     -35.8523      2.00000
     19     -35.7795      2.00000
     20     -35.7642      2.00000
     21     -35.6987      2.00000
     22     -35.6569      2.00000
     23     -35.6542      2.00000
     24     -35.6541      2.00000
     25     -35.4684      2.00000
     26     -35.4652      2.00000
     27     -35.4652      2.00000
     28     -35.0707      2.00000
     29     -35.0623      2.00000
     30     -35.0623      2.00000
     31     -18.7376      2.00000
     32     -18.6685      2.00000
     33     -18.6147      2.00000
     34     -18.5861      2.00000
     35     -18.5105      2.00000
     36     -18.4792      2.00000
     37     -18.4025      2.00000
     38     -18.3207      2.00000
     39     -18.2783      2.00000
     40     -18.2160      2.00000
     41     -18.1796      2.00000
     42     -18.1345      2.00000
     43     -18.1199      2.00000
     44     -18.1002      2.00000
     45     -18.0867      2.00000
     46     -18.0477      2.00000
     47     -17.9595      2.00000
     48     -17.8985      2.00000
     49     -17.8315      2.00000
     50     -17.8152      2.00000
     51     -17.7551      2.00000
     52     -17.6858      2.00000
     53     -17.6633      2.00000
     54     -17.6030      2.00000
     55     -17.5907      2.00000
     56     -17.5796      2.00000
     57     -17.5683      2.00000
     58     -17.5539      2.00000
     59     -17.5188      2.00000
     60     -17.5023      2.00000
     61     -17.4579      2.00000
     62     -17.4524      2.00000
     63     -17.4260      2.00000
     64     -17.4065      2.00000
     65     -17.3762      2.00000
     66     -17.3492      2.00000
     67     -17.3316      2.00000
     68     -17.3182      2.00000
     69     -17.3072      2.00000
     70     -17.2878      2.00000
     71     -17.2754      2.00000
     72     -17.2683      2.00000
     73     -17.2573      2.00000
     74     -17.2416      2.00000
     75     -17.2303      2.00000
     76     -17.2231      2.00000
     77     -17.1873      2.00000
     78     -17.1727      2.00000
     79     -17.1536      2.00000
     80     -17.1453      2.00000
     81     -17.1385      2.00000
     82     -17.1222      2.00000
     83     -17.1139      2.00000
     84     -17.0972      2.00000
     85     -17.0877      2.00000
     86     -17.0787      2.00000
     87     -17.0712      2.00000
     88     -17.0633      2.00000
     89     -17.0582      2.00000
     90     -17.0503      2.00000
     91     -17.0387      2.00000
     92     -17.0227      2.00000
     93     -17.0125      2.00000
     94     -17.0023      2.00000
     95     -16.9874      2.00000
     96     -16.9791      2.00000
     97     -16.9585      2.00000
     98     -16.9497      2.00000
     99     -16.9287      2.00000
    100     -16.9252      2.00000
    101     -16.9075      2.00000
    102     -16.8955      2.00000
    103     -16.8823      2.00000
    104     -16.8771      2.00000
    105     -16.8716      2.00000
    106     -16.8542      2.00000
    107     -16.8458      2.00000
    108     -16.8286      2.00000
    109     -16.8195      2.00000
    110     -16.8023      2.00000
    111     -16.7797      2.00000
    112     -16.7717      2.00000
    113     -16.7610      2.00000
    114     -16.7549      2.00000
    115     -16.7363      2.00000
    116     -16.7181      2.00000
    117     -16.7119      2.00000
    118     -16.7034      2.00000
    119     -16.6803      2.00000
    120     -16.6409      2.00000
    121     -16.6248      2.00000
    122     -16.5990      2.00000
    123     -16.5758      2.00000
    124     -16.5723      2.00000
    125     -16.5511      2.00000
    126     -16.5210      2.00000
    127     -16.4789      2.00000
    128     -16.4288      2.00000
    129     -16.4202      2.00000
    130     -16.3906      2.00000
    131     -16.2974      2.00000
    132     -16.2900      2.00000
    133     -16.2771      2.00000
    134     -16.2710      2.00000
    135     -16.2452      2.00000
    136     -16.1878      2.00000
    137     -16.0790      2.00000
    138     -16.0399      2.00000
    139     -15.8510      2.00000
    140     -15.8313      2.00000
    141     -15.7836      2.00000
    142     -15.7287      2.00000
    143     -15.6920      2.00000
    144     -15.6742      2.00000
    145     -15.6501      2.00000
    146     -15.6278      2.00000
    147     -15.5975      2.00000
    148     -15.5457      2.00000
    149     -15.5250      2.00000
    150     -15.5047      2.00000
    151     -15.4910      2.00000
    152     -15.4603      2.00000
    153     -15.4488      2.00000
    154     -15.4436      2.00000
    155     -15.4228      2.00000
    156     -15.4202      2.00000
    157     -15.4145      2.00000
    158     -15.3989      2.00000
    159     -15.3816      2.00000
    160     -15.3133      2.00000
    161     -15.2999      2.00000
    162     -15.2955      2.00000
    163     -15.2738      2.00000
    164     -15.2539      2.00000
    165     -15.2367      2.00000
    166     -15.2312      2.00000
    167     -15.2063      2.00000
    168     -15.1926      2.00000
    169     -15.1757      2.00000
    170     -15.1635      2.00000
    171     -15.1356      2.00000
    172     -15.1292      2.00000
    173     -15.1133      2.00000
    174     -15.1039      2.00000
    175     -15.0806      2.00000
    176     -15.0602      2.00000
    177     -15.0469      2.00000
    178     -15.0264      2.00000
    179     -15.0164      2.00000
    180     -15.0150      2.00000
    181     -14.9969      2.00000
    182     -14.9736      2.00000
    183     -14.9618      2.00000
    184     -14.9534      2.00000
    185     -14.9449      2.00000
    186     -14.9235      2.00000
    187     -14.9120      2.00000
    188     -14.8794      2.00000
    189     -14.8630      2.00000
    190     -14.8584      2.00000
    191     -14.8323      2.00000
    192     -14.8013      2.00000
    193     -14.7917      2.00000
    194     -14.7757      2.00000
    195     -14.6629      2.00000
    196     -13.8881      2.00000
    197     -10.8791      2.00000
    198      -5.5068      2.00000
    199      -5.4256      2.00000
    200      -5.3556      2.00000
    201      -5.3041      2.00000
    202      -5.2062      2.00000
    203      -5.1817      2.00000
    204      -5.1261      2.00000
    205      -5.0297      2.00000
    206      -5.0102      2.00000
    207      -4.9539      2.00000
    208      -4.8822      2.00000
    209      -4.8544      2.00000
    210      -4.8324      2.00000
    211      -4.7581      2.00000
    212      -4.7346      2.00000
    213      -4.7124      2.00000
    214      -4.6387      2.00000
    215      -4.5778      2.00000
    216      -3.6550      2.00000
    217      -3.5543      2.00000
    218      -3.3890      2.00000
    219      -3.3565      2.00000
    220      -3.3097      2.00000
    221      -3.2567      2.00000
    222      -3.2054      2.00000
    223      -3.1737      2.00000
    224      -3.1679      2.00000
    225      -3.1179      2.00000
    226      -3.1079      2.00000
    227      -3.0822      2.00000
    228      -3.0669      2.00000
    229      -3.0466      2.00000
    230      -3.0100      2.00000
    231      -3.0052      2.00000
    232      -2.9792      2.00000
    233      -2.9698      2.00000
    234      -2.9336      2.00000
    235      -2.9257      2.00000
    236      -2.8968      2.00000
    237      -2.8824      2.00000
    238      -2.8494      2.00000
    239      -2.8139      2.00000
    240      -2.8083      2.00000
    241      -2.7860      2.00000
    242      -2.7836      2.00000
    243      -2.7627      2.00000
    244      -2.7385      2.00000
    245      -2.7360      2.00000
    246      -2.7072      2.00000
    247      -2.6870      2.00000
    248      -2.6473      2.00000
    249      -2.6347      2.00000
    250      -2.6207      2.00000
    251      -2.6118      2.00000
    252      -2.5758      2.00000
    253      -2.5653      2.00000
    254      -2.5603      2.00000
    255      -2.5165      2.00000
    256      -2.4979      2.00000
    257      -2.4787      2.00000
    258      -2.4588      2.00000
    259      -2.4389      2.00000
    260      -2.4230      2.00000
    261      -2.4049      2.00000
    262      -2.3907      2.00000
    263      -2.3508      2.00000
    264      -2.2999      2.00000
    265      -2.2669      2.00000
    266      -2.2570      2.00000
    267      -2.2076      2.00000
    268      -2.2034      2.00000
    269      -2.1414      2.00000
    270      -2.1305      2.00000
    271      -2.1128      2.00000
    272      -1.9818      2.00000
    273      -1.5086      2.00000
    274      -1.3694      2.00000
    275      -1.2801      2.00000
    276      -1.2118      2.00000
    277      -1.1846      2.00000
    278      -1.1672      2.00000
    279      -1.1519      2.00000
    280      -1.0465      2.00000
    281      -1.0040      2.00000
    282      -0.9867      2.00000
    283      -0.9574      2.00000
    284      -0.9364      2.00000
    285      -0.9040      2.00000
    286      -0.8733      2.00000
    287      -0.8508      2.00000
    288      -0.8335      2.00000
    289      -0.8166      2.00000
    290      -0.8053      2.00000
    291      -0.7859      2.00000
    292      -0.7712      2.00000
    293      -0.7597      2.00000
    294      -0.7495      2.00000
    295      -0.7148      2.00000
    296      -0.6993      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6385      2.00000
    300      -0.6109      2.00000
    301      -0.5962      2.00000
    302      -0.5733      2.00000
    303      -0.5607      2.00000
    304      -0.5361      2.00000
    305      -0.5238      2.00000
    306      -0.5156      2.00000
    307      -0.4911      2.00000
    308      -0.4758      2.00000
    309      -0.4504      2.00000
    310      -0.4446      2.00000
    311      -0.4298      2.00000
    312      -0.4133      2.00000
    313      -0.4117      2.00000
    314      -0.3797      2.00000
    315      -0.3629      2.00000
    316      -0.3564      2.00000
    317      -0.3391      2.00000
    318      -0.3314      2.00000
    319      -0.3106      2.00000
    320      -0.3076      2.00000
    321      -0.2860      2.00000
    322      -0.2475      2.00000
    323      -0.2394      2.00000
    324      -0.2188      2.00000
    325      -0.2126      2.00000
    326      -0.1953      2.00000
    327      -0.1847      2.00000
    328      -0.1795      2.00000
    329      -0.1502      2.00000
    330      -0.1333      2.00000
    331      -0.1155      2.00000
    332      -0.0919      2.00000
    333      -0.0821      2.00000
    334      -0.0658      2.00000
    335      -0.0510      2.00000
    336      -0.0443      2.00000
    337      -0.0112      2.00000
    338       0.0008      2.00000
    339       0.0346      2.00000
    340       0.0511      2.00000
    341       0.0621      2.00000
    342       0.0931      2.00000
    343       0.1122      2.00000
    344       0.1397      2.00000
    345       0.1777      2.00000
    346       0.1835      2.00000
    347       0.2040      2.00000
    348       0.2229      2.00000
    349       0.2516      2.00000
    350       0.2874      2.00000
    351       0.3186      2.00000
    352       0.3314      2.00000
    353       0.3602      2.00000
    354       0.3881      2.00000
    355       0.4332      2.00000
    356       0.4499      2.00000
    357       0.4640      2.00000
    358       0.4996      2.00000
    359       0.5379      2.00000
    360       0.5973      2.00000
    361       0.6087      2.00000
    362       0.6287      2.00000
    363       0.6348      2.00000
    364       0.6823      2.00000
    365       0.6879      2.00000
    366       0.7255      2.00000
    367       0.7835      2.00000
    368       0.7972      2.00000
    369       0.8288      2.00000
    370       0.8771      2.00000
    371       0.9024      2.00000
    372       0.9465      2.00000
    373       0.9542      2.00000
    374       0.9588      2.00000
    375       0.9813      2.00000
    376       0.9908      2.00000
    377       1.0219      2.00000
    378       1.0341      2.00000
    379       1.0477      2.00000
    380       1.0745      2.00000
    381       1.1264      2.00000
    382       1.1348      2.00000
    383       1.1454      2.00000
    384       1.1558      2.00000
    385       1.1608      2.00000
    386       1.1857      2.00000
    387       1.1950      2.00000
    388       1.2039      2.00000
    389       1.2388      2.00000
    390       1.2614      2.00000
    391       1.2854      2.00000
    392       1.3022      2.00000
    393       1.3183      2.00000
    394       1.3383      2.00000
    395       1.3520      2.00000
    396       1.3677      2.00000
    397       1.3728      2.00000
    398       1.3972      2.00000
    399       1.4134      2.00000
    400       1.4177      2.00000
    401       1.4335      2.00000
    402       1.4505      2.00000
    403       1.4657      2.00000
    404       1.4786      2.00000
    405       1.4833      2.00000
    406       1.5151      2.00000
    407       1.5469      2.00000
    408       1.5608      2.00000
    409       1.5807      2.00000
    410       1.5909      2.00000
    411       1.6104      2.00000
    412       1.6294      2.00000
    413       1.6398      2.00000
    414       1.6606      2.00000
    415       1.7023      2.00000
    416       1.7168      2.00000
    417       1.7270      2.00000
    418       1.7548      2.00000
    419       1.7767      2.00000
    420       1.7795      2.00000
    421       1.8394      2.00000
    422       1.8953      2.00000
    423       1.9494      2.00000
    424       1.9702      2.00000
    425       2.0106      2.00000
    426       2.8732      2.00000
    427       2.9285      2.00000
    428       3.0564      2.00000
    429       6.5109      0.00000
    430       7.7064      0.00000
    431       7.7766      0.00000
    432       7.8791      0.00000
    433       7.9822      0.00000
    434       8.1076      0.00000
    435       8.1221      0.00000
    436       8.1853      0.00000
    437       8.2943      0.00000
    438       8.3302      0.00000
    439       8.3680      0.00000
    440       8.3806      0.00000
    441       8.4131      0.00000
    442       8.4549      0.00000
    443       8.4873      0.00000
    444       8.5273      0.00000
    445       8.5411      0.00000
    446       8.5879      0.00000
    447       8.5955      0.00000
    448       8.6466      0.00000
    449       8.6556      0.00000
    450       8.6652      0.00000
    451       8.7192      0.00000
    452       8.7413      0.00000
    453       8.7696      0.00000
    454       8.7882      0.00000
    455       8.8061      0.00000
    456       8.8120      0.00000
    457       8.8595      0.00000
    458       8.8698      0.00000
    459       8.8726      0.00000
    460       8.9029      0.00000
    461       8.9230      0.00000
    462       8.9360      0.00000
    463       8.9461      0.00000
    464       8.9811      0.00000
    465       9.0044      0.00000
    466       9.0092      0.00000
    467       9.0250      0.00000
    468       9.0512      0.00000
    469       9.0715      0.00000
    470       9.0965      0.00000
    471       9.1272      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1624      0.00000
    475       9.1796      0.00000
    476       9.1946      0.00000
    477       9.2044      0.00000
    478       9.2145      0.00000
    479       9.2272      0.00000
    480       9.2417      0.00000
    481       9.2671      0.00000
    482       9.2805      0.00000
    483       9.2848      0.00000
    484       9.3022      0.00000
    485       9.3122      0.00000
    486       9.3246      0.00000
    487       9.3305      0.00000
    488       9.3584      0.00000
    489       9.3758      0.00000
    490       9.4072      0.00000
    491       9.4146      0.00000
    492       9.4385      0.00000
    493       9.4432      0.00000
    494       9.4521      0.00000
    495       9.4802      0.00000
    496       9.4854      0.00000
    497       9.4999      0.00000
    498       9.5091      0.00000
    499       9.5314      0.00000
    500       9.5433      0.00000
    501       9.5558      0.00000
    502       9.5710      0.00000
    503       9.5951      0.00000
    504       9.5972      0.00000
    505       9.6024      0.00000
    506       9.6308      0.00000
    507       9.6575      0.00000
    508       9.6653      0.00000
    509       9.6781      0.00000
    510       9.7162      0.00000
    511       9.7216      0.00000
    512       9.7275      0.00000
    513       9.7398      0.00000
    514       9.7566      0.00000
    515       9.7642      0.00000
    516       9.7742      0.00000
    517       9.7934      0.00000
    518       9.8068      0.00000
    519       9.8195      0.00000
    520       9.8397      0.00000
    521       9.8785      0.00000
    522       9.8873      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
 12.371 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.371  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.559   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.239   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.380  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.289
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.263  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.263  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.27: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16534.15050-16534.14654-15385.28148     0.00452    -0.00328    -0.00101
  Hartree  5747.17403  5747.17653  6351.25027     0.00195    -0.00156    -0.00012
  E(xc)   -4016.80635 -4016.80648 -4012.49283    -0.00012    -0.00001    -0.00000
  Local   -2326.58595 -2326.59550 -4040.20701    -0.00894     0.00468     0.00112
  n-local -2152.95781 -2152.95732 -2165.12768     0.00135    -0.00008    -0.00001
  augment  1155.39900  1155.40121  1157.98366     0.00107     0.00002     0.00001
  Kinetic 14970.10488 14970.10428 14933.06079    -0.00069     0.00020     0.00010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.75627   -42.75740   -45.74785    -0.00085    -0.00003     0.00009
  in kB     -41.81020   -41.81131   -44.73559    -0.00083    -0.00003     0.00009
  external pressure =      -42.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.936E+02 0.276E+01 0.110E+03   -.111E+03 0.697E+01 -.136E+03   0.170E+02 -.973E+01 0.264E+02   -.131E-03 -.229E-05 -.241E-03
   0.826E+02 0.597E+01 0.627E+02   -.999E+02 0.359E+01 -.904E+02   0.173E+02 -.955E+01 0.277E+02   -.153E-03 0.704E-05 0.552E-03
   0.132E+03 0.183E+02 0.135E+03   -.150E+03 -.839E+01 -.161E+03   0.175E+02 -.990E+01 0.263E+02   -.205E-03 -.554E-04 -.269E-03
   -.743E+02 0.250E+01 -.139E+03   0.902E+02 -.131E+02 0.167E+03   -.159E+02 0.106E+02 -.281E+02   0.122E-03 0.943E-04 0.527E-03
   -.152E+03 -.818E+01 -.694E+02   0.169E+03 -.187E+01 0.966E+02   -.174E+02 0.100E+02 -.272E+02   0.235E-03 0.335E-04 -.400E-03
   -.891E+02 -.304E+01 -.885E+02   0.106E+03 -.722E+01 0.116E+03   -.168E+02 0.103E+02 -.278E+02   0.178E-03 0.503E-04 -.462E-04
   -.492E+02 0.797E+02 0.110E+03   0.492E+02 -.992E+02 -.136E+03   -.687E-01 0.196E+02 0.264E+02   0.665E-04 -.113E-03 -.241E-03
   -.465E+02 0.686E+02 0.627E+02   0.468E+02 -.883E+02 -.904E+02   -.355E+00 0.197E+02 0.277E+02   0.700E-04 -.139E-03 0.551E-03
   -.821E+02 0.106E+03 0.135E+03   0.822E+02 -.126E+03 -.161E+03   -.157E+00 0.201E+02 0.263E+02   0.150E-03 -.151E-03 -.268E-03
   0.350E+02 -.656E+02 -.139E+03   -.338E+02 0.847E+02 0.167E+03   -.124E+01 -.190E+02 -.281E+02   -.143E-03 0.594E-04 0.525E-03
   0.830E+02 -.127E+03 -.694E+02   -.830E+02 0.147E+03 0.966E+02   0.175E-01 -.201E+02 -.272E+02   -.147E-03 0.188E-03 -.400E-03
   0.472E+02 -.757E+02 -.885E+02   -.467E+02 0.953E+02 0.116E+03   -.481E+00 -.197E+02 -.278E+02   -.133E-03 0.129E-03 -.457E-04
   -.444E+02 -.824E+02 0.110E+03   0.613E+02 0.923E+02 -.136E+03   -.169E+02 -.985E+01 0.264E+02   0.640E-04 0.115E-03 -.241E-03
   -.361E+02 -.745E+02 0.627E+02   0.530E+02 0.847E+02 -.904E+02   -.169E+02 -.102E+02 0.277E+02   0.822E-04 0.131E-03 0.553E-03
   -.504E+02 -.124E+03 0.135E+03   0.677E+02 0.134E+03 -.161E+03   -.173E+02 -.102E+02 0.263E+02   0.548E-04 0.206E-03 -.268E-03
   0.393E+02 0.631E+02 -.139E+03   -.564E+02 -.716E+02 0.167E+03   0.171E+02 0.845E+01 -.281E+02   0.216E-04 -.153E-03 0.526E-03
   0.688E+02 0.136E+03 -.694E+02   -.862E+02 -.146E+03 0.966E+02   0.174E+02 0.101E+02 -.272E+02   -.883E-04 -.221E-03 -.400E-03
   0.419E+02 0.787E+02 -.885E+02   -.592E+02 -.881E+02 0.116E+03   0.173E+02 0.942E+01 -.278E+02   -.450E-04 -.179E-03 -.457E-04
   -.940E+02 -.354E+01 0.901E+02   0.112E+03 -.587E+01 -.116E+03   -.175E+02 0.942E+01 0.263E+02   -.392E-04 -.353E-04 -.305E-03
   -.151E+03 -.153E+02 0.742E+02   0.170E+03 0.684E+01 -.103E+03   -.189E+02 0.848E+01 0.287E+02   0.149E-03 -.731E-04 -.162E-03
   -.931E+02 -.128E+01 0.132E+03   0.110E+03 -.845E+01 -.158E+03   -.170E+02 0.972E+01 0.265E+02   0.191E-03 0.330E-04 0.534E-04
   0.881E+02 0.299E+01 -.109E+03   -.105E+03 0.714E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   -.258E-04 0.182E-04 -.308E-03
   0.124E+03 0.127E+02 -.133E+03   -.141E+03 -.214E+01 0.158E+03   0.168E+02 -.106E+02 -.250E+02   -.145E-03 -.787E-04 0.163E-03
   0.926E+02 0.720E+01 -.670E+02   -.110E+03 0.269E+01 0.949E+02   0.170E+02 -.989E+01 -.279E+02   -.271E-03 -.649E-04 0.146E-03
   0.501E+02 -.797E+02 0.901E+02   -.507E+02 0.996E+02 -.116E+03   0.617E+00 -.199E+02 0.263E+02   0.500E-04 -.160E-04 -.306E-03
   0.889E+02 -.123E+03 0.742E+02   -.910E+02 0.144E+03 -.103E+03   0.213E+01 -.206E+02 0.287E+02   -.118E-04 0.166E-03 -.162E-03
   0.477E+02 -.800E+02 0.132E+03   -.478E+02 0.996E+02 -.158E+03   0.102E+00 -.196E+02 0.265E+02   -.124E-03 0.150E-03 0.531E-04
   -.467E+02 0.748E+02 -.109E+03   0.463E+02 -.945E+02 0.137E+03   0.340E+00 0.197E+02 -.280E+02   -.447E-05 -.325E-04 -.308E-03
   -.730E+02 0.101E+03 -.133E+03   0.723E+02 -.121E+03 0.158E+03   0.739E+00 0.199E+02 -.250E+02   0.139E-03 -.865E-04 0.164E-03
   -.525E+02 0.766E+02 -.670E+02   0.525E+02 -.962E+02 0.949E+02   0.801E-01 0.196E+02 -.279E+02   0.192E-03 -.203E-03 0.145E-03
   0.439E+02 0.832E+02 0.901E+02   -.609E+02 -.937E+02 -.116E+03   0.169E+02 0.105E+02 0.263E+02   -.103E-04 0.527E-04 -.306E-03
   0.624E+02 0.139E+03 0.742E+02   -.792E+02 -.151E+03 -.103E+03   0.168E+02 0.122E+02 0.287E+02   -.136E-03 -.922E-04 -.161E-03
   0.454E+02 0.813E+02 0.132E+03   -.624E+02 -.912E+02 -.158E+03   0.169E+02 0.990E+01 0.265E+02   -.675E-04 -.182E-03 0.534E-04
   -.415E+02 -.778E+02 -.109E+03   0.587E+02 0.873E+02 0.137E+03   -.172E+02 -.954E+01 -.280E+02   0.303E-04 0.129E-04 -.307E-03
   -.510E+02 -.114E+03 -.133E+03   0.686E+02 0.123E+03 0.158E+03   -.176E+02 -.929E+01 -.250E+02   0.377E-05 0.165E-03 0.163E-03
   -.401E+02 -.838E+02 -.670E+02   0.571E+02 0.935E+02 0.949E+02   -.170E+02 -.975E+01 -.279E+02   0.780E-04 0.267E-03 0.145E-03
   -.631E+02 -.244E+02 0.357E+01   0.887E+02 0.437E+02 -.356E+01   -.256E+02 -.193E+02 -.126E-01   -.328E-04 -.601E-04 -.343E-03
   -.681E+02 -.162E+02 -.429E+02   0.943E+02 0.348E+02 0.427E+02   -.262E+02 -.186E+02 0.211E+00   -.362E-04 -.776E-04 0.522E-03
   -.672E+02 -.189E+02 0.376E+02   0.930E+02 0.381E+02 -.375E+02   -.259E+02 -.192E+02 -.666E-01   -.531E-04 -.131E-03 -.140E-03
   0.631E+02 0.230E+02 -.170E+02   -.890E+02 -.420E+02 0.173E+02   0.258E+02 0.190E+02 -.239E+00   0.603E-05 0.398E-04 0.124E-03
   0.550E+02 0.136E+02 -.684E+00   -.789E+02 -.350E+02 0.548E+00   0.239E+02 0.214E+02 0.137E+00   0.827E-04 0.206E-03 -.219E-03
   0.634E+02 0.247E+02 0.201E+02   -.891E+02 -.440E+02 -.199E+02   0.257E+02 0.193E+02 -.243E+00   -.175E-05 0.104E-03 0.626E-04
   0.527E+02 -.424E+02 0.357E+01   -.822E+02 0.550E+02 -.356E+01   0.295E+02 -.126E+02 -.126E-01   0.694E-04 0.159E-05 -.343E-03
   0.481E+02 -.508E+02 -.429E+02   -.773E+02 0.643E+02 0.427E+02   0.292E+02 -.134E+02 0.211E+00   0.879E-04 0.883E-05 0.522E-03
   0.500E+02 -.487E+02 0.376E+02   -.795E+02 0.615E+02 -.375E+02   0.295E+02 -.128E+02 -.667E-01   0.140E-03 0.203E-04 -.140E-03
   -.515E+02 0.432E+02 -.170E+02   0.809E+02 -.561E+02 0.173E+02   -.294E+02 0.129E+02 -.239E+00   -.371E-04 -.121E-04 0.124E-03
   -.393E+02 0.408E+02 -.684E+00   0.698E+02 -.508E+02 0.548E+00   -.305E+02 0.100E+02 0.137E+00   -.219E-03 -.299E-04 -.219E-03
   -.531E+02 0.426E+02 0.201E+02   0.827E+02 -.552E+02 -.199E+02   -.296E+02 0.126E+02 -.243E+00   -.881E-04 -.520E-04 0.621E-04
   0.104E+02 0.668E+02 0.357E+01   -.655E+01 -.987E+02 -.356E+01   -.387E+01 0.319E+02 -.126E-01   -.355E-04 0.587E-04 -.342E-03
   0.200E+02 0.671E+02 -.429E+02   -.170E+02 -.991E+02 0.427E+02   -.297E+01 0.320E+02 0.211E+00   -.493E-04 0.713E-04 0.522E-03
   0.172E+02 0.676E+02 0.376E+02   -.135E+02 -.996E+02 -.375E+02   -.368E+01 0.320E+02 -.667E-01   -.867E-04 0.111E-03 -.140E-03
   -.117E+02 -.662E+02 -.170E+02   0.812E+01 0.981E+02 0.173E+02   0.354E+01 -.319E+02 -.239E+00   0.290E-04 -.274E-04 0.125E-03
   -.157E+02 -.544E+02 -.684E+00   0.913E+01 0.859E+02 0.548E+00   0.660E+01 -.314E+02 0.137E+00   0.136E-03 -.176E-03 -.218E-03
   -.103E+02 -.673E+02 0.201E+02   0.645E+01 0.992E+02 -.199E+02   0.388E+01 -.319E+02 -.243E+00   0.899E-04 -.508E-04 0.619E-04
   -.856E+02 0.116E+02 0.442E+01   0.114E+03 0.323E+01 -.465E+01   -.284E+02 -.149E+02 0.225E+00   -.221E-04 -.144E-04 -.287E-03
   -.103E+03 0.319E+02 -.378E+02   0.133E+03 -.174E+02 0.374E+02   -.301E+02 -.145E+02 0.449E+00   0.110E-04 -.360E-04 0.271E-03
   -.896E+02 0.188E+02 0.328E+02   0.118E+03 -.375E+01 -.328E+02   -.285E+02 -.150E+02 0.731E-02   -.764E-04 -.998E-04 -.207E-05
   0.871E+02 -.135E+02 -.141E+02   -.116E+03 -.116E+01 0.131E+02   0.287E+02 0.146E+02 0.992E+00   0.767E-04 0.130E-03 0.177E-03
   0.710E+02 0.842E+01 0.985E+00   -.970E+02 -.245E+02 -.164E+01   0.260E+02 0.160E+02 0.648E+00   -.365E-04 -.836E-04 -.170E-03
   0.851E+02 -.107E+02 0.241E+02   -.113E+03 -.422E+01 -.244E+02   0.283E+02 0.149E+02 0.313E+00   0.289E-04 0.945E-04 0.116E-03
   0.327E+02 -.799E+02 0.442E+01   -.598E+02 0.971E+02 -.465E+01   0.270E+02 -.171E+02 0.225E+00   0.226E-04 -.114E-04 -.287E-03
   0.237E+02 -.105E+03 -.378E+02   -.513E+02 0.124E+03 0.374E+02   0.276E+02 -.189E+02 0.449E+00   0.247E-04 0.269E-04 0.272E-03
   0.286E+02 -.870E+02 0.328E+02   -.558E+02 0.104E+03 -.328E+02   0.273E+02 -.172E+02 0.733E-02   0.125E-03 -.174E-04 -.215E-05
   -.319E+02 0.822E+02 -.141E+02   0.589E+02 -.998E+02 0.131E+02   -.270E+02 0.176E+02 0.992E+00   -.151E-03 0.203E-05 0.175E-03
   -.428E+02 0.573E+02 0.983E+00   0.697E+02 -.718E+02 -.164E+01   -.269E+02 0.145E+02 0.647E+00   0.915E-04 0.111E-04 -.169E-03
   -.333E+02 0.791E+02 0.241E+02   0.604E+02 -.962E+02 -.244E+02   -.271E+02 0.171E+02 0.313E+00   -.958E-04 -.230E-04 0.117E-03
   0.529E+02 0.683E+02 0.442E+01   -.542E+02 -.100E+03 -.465E+01   0.131E+01 0.320E+02 0.225E+00   -.166E-06 0.280E-04 -.287E-03
   0.789E+02 0.729E+02 -.378E+02   -.814E+02 -.106E+03 0.374E+02   0.253E+01 0.333E+02 0.449E+00   -.355E-04 0.981E-05 0.272E-03
   0.611E+02 0.683E+02 0.328E+02   -.623E+02 -.100E+03 -.328E+02   0.128E+01 0.322E+02 0.729E-02   -.473E-04 0.117E-03 -.306E-05
   -.552E+02 -.687E+02 -.141E+02   0.569E+02 0.101E+03 0.131E+02   -.171E+01 -.322E+02 0.992E+00   0.758E-04 -.130E-03 0.176E-03
   -.282E+02 -.657E+02 0.984E+00   0.273E+02 0.962E+02 -.164E+01   0.864E+00 -.306E+02 0.647E+00   -.540E-04 0.745E-04 -.170E-03
   -.519E+02 -.684E+02 0.241E+02   0.531E+02 0.100E+03 -.244E+02   -.124E+01 -.320E+02 0.313E+00   0.685E-04 -.707E-04 0.117E-03
   0.115E-03 -.386E-03 0.365E+02   -.190E-03 0.410E-03 -.692E+02   0.732E-04 -.258E-04 0.327E+02   -.513E-06 -.127E-05 -.352E-03
   0.200E-03 -.996E-04 -.948E+02   -.200E-03 0.121E-03 0.952E+02   0.107E-05 -.194E-04 -.392E+00   -.570E-06 -.133E-05 0.986E-03
   -.623E-04 -.416E-03 0.106E+03   0.333E-04 0.396E-03 -.139E+03   0.270E-04 0.220E-04 0.326E+02   -.485E-06 -.104E-05 -.718E-04
   0.350E-03 0.515E-03 0.301E+02   -.350E-03 -.511E-03 -.573E+02   -.148E-05 -.125E-04 0.272E+02   -.420E-06 -.103E-05 0.350E-03
   0.343E-03 0.157E-03 0.515E+02   -.380E-03 -.936E-04 -.843E+02   0.366E-04 -.626E-04 0.327E+02   -.494E-06 -.575E-06 0.144E-04
   0.107E+03 0.481E+02 0.181E+02   -.105E+03 -.488E+02 -.175E+02   -.194E+01 0.773E+00 -.603E+00   -.428E-04 -.797E-04 -.577E-03
   0.105E+03 0.260E+02 -.127E+03   -.105E+03 -.294E+02 0.126E+03   -.267E+00 0.337E+01 0.126E+01   -.225E-03 -.379E-03 0.856E-03
   0.127E+03 0.675E+02 0.100E+03   -.125E+03 -.684E+02 -.996E+02   -.179E+01 0.950E+00 -.611E+00   -.255E-03 -.496E-03 -.198E-04
   -.103E+03 -.392E+02 -.138E+02   0.102E+03 0.404E+02 0.143E+02   0.185E+01 -.113E+01 -.469E+00   -.190E-05 -.222E-04 0.404E-03
   -.152E+03 -.191E+03 -.196E+02   0.149E+03 0.188E+03 0.187E+02   0.318E+01 0.223E+01 0.889E+00   -.549E-04 0.297E-03 -.244E-03
   -.107E+03 -.489E+02 0.477E+02   0.105E+03 0.496E+02 -.471E+02   0.200E+01 -.700E+00 -.584E+00   0.212E-03 0.300E-03 -.202E-04
   -.950E+02 0.684E+02 0.181E+02   0.947E+02 -.664E+02 -.175E+02   0.301E+00 -.207E+01 -.603E+00   0.902E-04 0.245E-05 -.577E-03
   -.752E+02 0.781E+02 -.127E+03   0.779E+02 -.762E+02 0.126E+03   -.279E+01 -.192E+01 0.126E+01   0.439E-03 -.927E-05 0.855E-03
   -.122E+03 0.765E+02 0.100E+03   0.122E+03 -.745E+02 -.996E+02   0.722E-01 -.203E+01 -.611E+00   0.558E-03 0.271E-04 -.198E-04
   0.857E+02 -.699E+02 -.138E+02   -.857E+02 0.677E+02 0.143E+02   0.578E-01 0.217E+01 -.469E+00   0.184E-04 0.698E-05 0.407E-03
   0.241E+03 -.363E+02 -.196E+02   -.237E+03 0.347E+02 0.187E+02   -.352E+01 0.164E+01 0.889E+00   -.230E-03 -.197E-03 -.244E-03
   0.958E+02 -.681E+02 0.477E+02   -.954E+02 0.661E+02 -.471E+02   -.395E+00 0.208E+01 -.584E+00   -.366E-03 0.347E-04 -.225E-04
   -.118E+02 -.116E+03 0.181E+02   0.101E+02 0.115E+03 -.175E+02   0.164E+01 0.130E+01 -.603E+00   -.497E-04 0.753E-04 -.576E-03
   -.301E+02 -.104E+03 -.127E+03   0.270E+02 0.106E+03 0.126E+03   0.305E+01 -.145E+01 0.126E+01   -.215E-03 0.386E-03 0.858E-03
   -.522E+01 -.144E+03 0.100E+03   0.350E+01 0.143E+03 -.996E+02   0.172E+01 0.108E+01 -.611E+00   -.303E-03 0.470E-03 -.197E-04
   0.177E+02 0.109E+03 -.138E+02   -.158E+02 -.108E+03 0.143E+02   -.191E+01 -.103E+01 -.469E+00   -.162E-04 0.954E-05 0.406E-03
   -.891E+02 0.227E+03 -.196E+02   0.887E+02 -.223E+03 0.187E+02   0.340E+00 -.387E+01 0.889E+00   0.284E-03 -.103E-03 -.245E-03
   0.111E+02 0.117E+03 0.477E+02   -.949E+01 -.116E+03 -.471E+02   -.161E+01 -.138E+01 -.584E+00   0.154E-03 -.335E-03 -.215E-04
   0.490E-03 0.267E-03 -.108E+03   -.521E-03 -.276E-03 0.108E+03   0.132E-04 0.339E-05 -.314E+00   0.221E-05 0.423E-05 0.936E-03
   0.607E-03 0.629E-03 0.642E+01   -.585E-03 -.628E-03 -.564E+01   -.187E-04 0.864E-06 -.782E+00   0.479E-06 0.962E-06 -.838E-03
   0.711E-03 0.666E-03 -.212E+02   -.702E-03 -.665E-03 0.219E+02   -.101E-04 0.345E-06 -.698E+00   0.192E-06 0.114E-05 -.117E-03
   -.303E-03 -.561E-03 0.482E+01   0.263E-03 0.527E-03 -.524E+01   0.301E-04 0.277E-04 0.421E+00   -.592E-07 0.643E-08 0.984E-03
   -.282E-03 0.271E-03 0.972E+02   0.272E-03 -.265E-03 -.966E+02   0.922E-05 -.267E-05 -.638E+00   0.176E-06 -.590E-06 -.499E-03
   -.333E-03 -.439E-03 0.811E+02   0.338E-03 0.441E-03 -.807E+02   -.471E-05 -.223E-05 -.415E+00   -.491E-07 -.467E-06 -.191E-03
   -.538E-03 -.646E-03 -.544E+02   0.503E-03 0.620E-03 0.550E+02   0.277E-04 0.155E-04 -.630E+00   0.786E-06 0.246E-05 -.461E-03
   0.909E-03 0.916E-03 -.135E+03   -.894E-03 -.907E-03 0.133E+03   -.197E-04 -.669E-05 0.204E+01   -.118E-05 -.787E-06 -.425E-04
   -.781E-03 0.289E-03 0.321E+01   0.765E-03 -.266E-03 -.248E+01   0.152E-04 -.202E-04 -.734E+00   0.184E-05 -.230E-05 0.291E-03
   0.809E-03 0.425E-04 0.483E+02   -.838E-03 -.686E-04 -.479E+02   0.138E-04 0.212E-04 -.397E+00   0.215E-05 0.208E-05 -.714E-03
   -.275E-03 -.125E-02 -.376E+02   0.271E-03 0.124E-02 0.353E+02   0.668E-06 0.107E-04 0.225E+01   0.274E-05 0.311E-05 0.384E-03
   0.112E-03 0.145E-02 0.111E+03   -.111E-03 -.143E-02 -.111E+03   -.514E-06 -.128E-04 -.250E+00   0.257E-06 0.860E-06 0.990E-04
   0.967E+01 0.407E+02 0.354E+01   -.108E+02 -.400E+02 -.307E+01   0.111E+01 -.757E+00 -.473E+00   -.180E-03 0.377E-04 -.281E-03
   0.132E+02 0.500E+02 -.345E+02   -.134E+02 -.493E+02 0.339E+02   0.251E+00 -.745E+00 0.599E+00   -.191E-03 0.281E-04 0.226E-03
   0.170E+02 0.466E+02 0.305E+02   -.179E+02 -.458E+02 -.302E+02   0.963E+00 -.754E+00 -.292E+00   -.429E-03 0.250E-04 -.173E-05
   -.809E+01 -.412E+02 -.144E+02   0.906E+01 0.403E+02 0.148E+02   -.976E+00 0.820E+00 -.377E+00   0.285E-03 0.284E-04 0.113E-03
   -.395E+02 -.294E+02 0.241E+00   0.418E+02 0.286E+02 -.551E+00   -.236E+01 0.715E+00 0.312E+00   0.112E-03 -.265E-03 -.294E-03
   -.994E+01 -.407E+02 0.196E+02   0.110E+02 0.400E+02 -.192E+02   -.109E+01 0.779E+00 -.421E+00   0.289E-03 0.647E-06 0.508E-04
   -.401E+02 -.120E+02 0.354E+01   0.400E+02 0.106E+02 -.307E+01   0.994E-01 0.134E+01 -.473E+00   0.573E-04 -.175E-03 -.281E-03
   -.499E+02 -.136E+02 -.345E+02   0.494E+02 0.130E+02 0.339E+02   0.520E+00 0.590E+00 0.599E+00   0.723E-04 -.182E-03 0.226E-03
   -.488E+02 -.861E+01 0.305E+02   0.487E+02 0.740E+01 -.302E+02   0.171E+00 0.121E+01 -.292E+00   0.192E-03 -.385E-03 -.206E-05
   0.397E+02 0.136E+02 -.144E+02   -.395E+02 -.123E+02 0.148E+02   -.221E+00 -.125E+01 -.377E+00   -.170E-03 0.232E-03 0.112E-03
   0.452E+02 -.195E+02 0.240E+00   -.457E+02 0.219E+02 -.550E+00   0.562E+00 -.240E+01 0.312E+00   0.173E-03 0.230E-03 -.294E-03
   0.403E+02 0.118E+02 0.196E+02   -.401E+02 -.104E+02 -.192E+02   -.129E+00 -.133E+01 -.421E+00   -.144E-03 0.251E-03 0.504E-04
   0.304E+02 -.287E+02 0.354E+01   -.292E+02 0.293E+02 -.307E+01   -.121E+01 -.585E+00 -.473E+00   0.125E-03 0.139E-03 -.281E-03
   0.367E+02 -.365E+02 -.345E+02   -.360E+02 0.363E+02 0.339E+02   -.771E+00 0.155E+00 0.599E+00   0.119E-03 0.153E-03 0.228E-03
   0.319E+02 -.380E+02 0.305E+02   -.307E+02 0.384E+02 -.302E+02   -.113E+01 -.457E+00 -.292E+00   0.236E-03 0.358E-03 -.320E-05
   -.316E+02 0.276E+02 -.144E+02   0.304E+02 -.280E+02 0.148E+02   0.120E+01 0.435E+00 -.377E+00   -.116E-03 -.261E-03 0.114E-03
   -.570E+01 0.489E+02 0.240E+00   0.390E+01 -.505E+02 -.550E+00   0.180E+01 0.169E+01 0.312E+00   -.285E-03 0.357E-04 -.294E-03
   -.303E+02 0.290E+02 0.196E+02   0.291E+02 -.295E+02 -.192E+02   0.122E+01 0.555E+00 -.422E+00   -.144E-03 -.251E-03 0.506E-04
   0.330E-04 0.501E-04 -.628E+02   -.315E-04 -.530E-04 0.698E+02   -.146E-05 0.160E-05 -.691E+01   -.116E-06 -.183E-06 0.104E-03
   -.325E-04 0.945E-04 -.728E+02   0.408E-04 -.110E-03 0.807E+02   -.867E-05 0.155E-04 -.785E+01   -.845E-07 -.122E-06 -.390E-04
   -.767E-04 -.431E-04 -.759E+02   0.944E-04 0.451E-04 0.837E+02   -.186E-04 -.157E-05 -.783E+01   -.512E-07 -.183E-06 -.266E-04
   -.826E-05 -.884E-04 -.650E+02   0.131E-04 0.936E-04 0.729E+02   -.479E-05 -.529E-05 -.787E+01   -.108E-06 -.139E-06 -.260E-04
 -----------------------------------------------------------------------------------------------
   -.874E-03 0.144E-03 -.932E+02   0.437E-12 -.559E-12 -.483E-12   0.936E-03 -.671E-04 0.932E+02   0.750E-05 0.613E-05 0.875E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85303      0.69424      0.41733         0.000791      0.000263     -0.000257
      2.96835      0.68493      7.31940         0.006578      0.004028     -0.002452
      2.90108      0.70016     14.23377        -0.000714     -0.002127      0.000323
      1.85174      7.53751      6.37924        -0.005546     -0.002126      0.001301
      2.07926      7.58817     13.28961        -0.004944     -0.001736      0.002473
      1.89136      7.55851     20.19942        -0.001520     -0.000881      0.000251
      7.52441      2.12367      0.41733        -0.000619      0.000546     -0.000264
      7.47481      2.22820      7.31941        -0.006776      0.003680     -0.002444
      7.49527      2.16232     14.23378         0.002198      0.000448      0.000327
     -2.67748      6.10731      6.37924         0.004597     -0.003754      0.001302
     -2.83510      6.27902     13.28960         0.003974     -0.003418      0.002468
     -2.71547      6.13112     20.19941         0.001517     -0.000868      0.000261
      3.95080      5.45450      0.41733        -0.000152     -0.000799     -0.000296
      3.88507      5.35928      7.31941         0.000192     -0.007714     -0.002439
      3.93190      5.40992     14.23377        -0.001485      0.001682      0.000326
      0.82573      2.89999      6.37924         0.000942      0.005861      0.001301
      0.75584      2.67762     13.28960         0.000979      0.005154      0.002449
      0.82411      2.85519     20.19942         0.000001      0.001763      0.000245
      1.93553      7.59104      3.87648         0.003848      0.003618      0.002244
      2.14023      7.62778     10.82678         0.006595      0.003963      0.003400
      1.92734      7.58014     17.69700         0.000951      0.001244      0.000912
      2.88127      0.70916      2.92109        -0.000607      0.000918     -0.000195
      2.99603      0.71899      9.83977        -0.006461     -0.003841     -0.001899
      2.91080      0.70001     16.74028         0.002889      0.001993      0.000045
     -2.76574      6.15312      3.87648        -0.005083      0.001499      0.002271
     -2.89987      6.31201     10.82678        -0.006735      0.003738      0.003389
     -2.75218      6.15147     17.69700        -0.001555      0.000209      0.000892
      7.49737      2.14067      2.92110        -0.000486     -0.000993     -0.000195
      7.43147      2.23515      9.83977         0.006557     -0.003688     -0.001883
      7.49054      2.17081     16.74029        -0.003172      0.001504      0.000054
      0.83019      2.80066      3.87648         0.001224     -0.005142      0.002248
      0.75965      2.60505     10.82677         0.000126     -0.007691      0.003384
      0.82484      2.81321     17.69700         0.000616     -0.001435      0.000920
      3.94959      5.42258      2.92110         0.001095      0.000068     -0.000197
      3.90073      5.31827      9.83978        -0.000087      0.007533     -0.001893
      3.92691      5.40158     16.74028         0.000288     -0.003491      0.000061
     -0.84647      4.02777      1.65934        -0.000790     -0.000719      0.000265
     -0.89472      4.09860      8.60152         0.000198     -0.001724     -0.001181
     -0.86317      4.05719     15.47319        -0.001397      0.001338      0.001264
      5.62616      4.24356      5.12122         0.001289     -0.002714      0.001750
      5.57582      4.31332     12.05569        -0.000573     -0.000892      0.001101
      5.62170      4.24639     18.94308         0.000992     -0.001394      0.000429
      1.71116      5.52546      1.65934         0.001032     -0.000335      0.000268
      1.67395      5.44826      8.60152         0.001354      0.001066     -0.001181
      1.69404      5.49629     15.47319        -0.000460     -0.001878      0.001265
      3.06405      2.75061      5.12122         0.001485      0.002577      0.001743
      3.02881      2.67214     12.05569         0.001051     -0.000048      0.001101
      3.06383      2.74534     18.94308         0.000756      0.001545      0.000429
     -0.86469      6.99159      1.65934        -0.000231      0.001064      0.000267
     -0.77923      6.99796      8.60152        -0.001596      0.000662     -0.001180
     -0.83086      6.99135     15.47318         0.001858      0.000541      0.001260
      5.63803      1.27823      5.12122        -0.002959      0.000010      0.001740
      5.72361      1.28695     12.05569        -0.000480      0.000955      0.001105
      5.64271      1.28068     18.94309        -0.001705     -0.000143      0.000427
      5.02200      1.03090      1.64637         0.000048      0.001019      0.000484
      5.11837      1.03979      8.57010         0.000415     -0.000079      0.009290
      5.05571      1.03133     15.47562         0.000286      0.001553     -0.002791
     -0.25899      7.24130      5.06380        -0.000038     -0.001601     -0.005463
     -0.07604      7.23072     12.02045         0.000931      0.000155     -0.005013
     -0.24527      7.24118     18.92000         0.000367     -0.001332     -0.001244
      6.14837      3.83373      1.64636        -0.000880     -0.000490      0.000486
      6.09249      3.91274      8.57008        -0.000154      0.000406      0.009293
      6.13115      3.86270     15.47562        -0.001491     -0.000526     -0.002797
     -1.36558      4.42748      5.06380         0.001241      0.000857     -0.005456
     -1.44789      4.59119     12.02046        -0.000628      0.000724     -0.005000
     -1.37234      4.43942     18.92000         0.000981      0.000977     -0.001243
      3.15787      3.40778      1.64637         0.000860     -0.000503      0.000480
      3.11738      3.31988      8.57009        -0.000276     -0.000295      0.009297
      3.14138      3.37838     15.47562         0.001205     -0.001014     -0.002794
      1.62456      4.87605      5.06380        -0.001365      0.000865     -0.005459
      1.52393      4.72291     12.02045        -0.000307     -0.000879     -0.004996
      1.61759      4.86422     18.92000        -0.001334      0.000370     -0.001242
      0.00000      0.00000      1.88769        -0.000002     -0.000004     -0.002412
      4.77608      8.27241      8.32330        -0.000001     -0.000000     -0.012683
      4.77608      8.27241     15.83327        -0.000003      0.000001      0.002559
      9.55215      0.00000      5.42472        -0.000003     -0.000010      0.002896
      9.55216     -0.00000     19.15414        -0.000001     -0.000000      0.001097
      1.19808      2.07302      1.67965         0.001543     -0.000379      0.000433
      1.13282      1.87827      8.49985         0.002017     -0.001508     -0.001478
      1.19588      2.02665     15.51879         0.002476     -0.000941      0.001374
      3.58882      6.23096      5.14258        -0.001238      0.001380     -0.000257
      3.49046      5.92983     11.99066        -0.000059      0.000918     -0.000417
      3.57635      6.19281     18.95753        -0.001419     -0.000047      0.000334
      7.15783      0.00106      1.67965        -0.000440      0.001528      0.000432
      7.35911      0.04192      8.49985         0.000301      0.002505     -0.001477
      7.19908      0.02233     15.51879        -0.000423      0.002616      0.001374
     -2.41450      8.26494      5.14258        -0.000576     -0.001754     -0.000258
      2.67154      0.05791     11.99065        -0.000764     -0.000509     -0.000418
     -2.37523      8.27322     18.95753         0.000747     -0.001207      0.000338
      5.97233      6.19833      1.67965        -0.001096     -0.001145      0.000434
      5.83630      6.35222      8.49985        -0.002316     -0.000991     -0.001472
      5.93328      6.22342     15.51879        -0.002050     -0.001672      0.001374
     -1.17432      2.04893      5.14258         0.001803      0.000386     -0.000255
      8.16623      2.28466     11.99065         0.000825     -0.000401     -0.000418
     -1.20112      2.07879     18.95753         0.000674      0.001255      0.000335
      0.00000      5.51494      6.83291        -0.000016     -0.000002     -0.002987
      0.00000      5.51494     13.78472         0.000004      0.000002     -0.001389
      0.00000      5.51494     20.69450        -0.000002      0.000002     -0.000824
      4.77608      2.75747      6.82209        -0.000010     -0.000007      0.003153
      4.77608      2.75747     13.77315        -0.000001      0.000002     -0.000538
      4.77608      2.75747     20.68010        -0.000000     -0.000001     -0.000713
      4.77608      2.75747      3.41759        -0.000007     -0.000008      0.000539
      4.77608      2.75747     10.23232        -0.000006      0.000000      0.004248
      4.77608      2.75747     17.24716         0.000001     -0.000001     -0.001352
     -0.00000      5.51494      3.38045        -0.000014     -0.000003     -0.002454
     -0.00000      5.51493     10.22209        -0.000001     -0.000001     -0.002542
     -0.00000      5.51494     17.21720         0.000000     -0.000001     -0.000886
      3.66785      0.25014      1.66793        -0.000463     -0.001275     -0.001151
      3.77392      0.25538      8.56847        -0.000718     -0.002431      0.001432
      3.70390      0.24907     15.48836        -0.000807     -0.000446     -0.000702
      1.09475      8.01843      5.11435         0.000054     -0.000982     -0.000181
      1.27175      8.03917     12.03983         0.000576     -0.001692      0.001616
      1.10839      8.02169     18.94487         0.001007     -0.001080     -0.000445
      7.50160      3.05138      1.66793         0.001283      0.000259     -0.001149
      7.44402      3.14062      8.56847         0.002505      0.000616      0.001410
      7.48451      3.08313     15.48836         0.000779     -0.000464     -0.000718
     -2.71547      5.21128      5.11435         0.001305      0.000640     -0.000221
     -2.82192      5.35419     12.03983         0.001197      0.001337      0.001609
     -2.72511      5.22147     18.94487         0.000400      0.001377     -0.000435
      3.15879      4.97089      1.66793        -0.000888      0.000947     -0.001110
      3.11028      4.87640      8.56847        -0.001730      0.001811      0.001415
      3.13983      4.94021     15.48836         0.000011      0.000890     -0.000720
      1.62071      3.31511      5.11435        -0.000945      0.000464     -0.000191
      1.55017      3.15147     12.03983        -0.001722      0.000260      0.001670
      1.61671      3.30167     18.94487        -0.001478     -0.000353     -0.000454
      9.55215      0.00000      6.43538        -0.000001     -0.000002      0.002138
      4.77608      8.27241     20.13338        -0.000001     -0.000000     -0.001969
      0.00000      0.00000      2.86739        -0.000002     -0.000000     -0.003995
     -4.77607      8.27241     16.81261        -0.000001     -0.000001      0.001327
 -----------------------------------------------------------------------------------
    total drift:                                0.000069      0.000083      0.000296


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09806263 eV

  energy  without entropy=     -918.09806263  energy(sigma->0) =     -918.09806263
 
 d Force = 0.2405157E-03[ 0.222E-03, 0.259E-03]  d Energy = 0.2446966E-03-0.418E-05
 d Force =-0.4800278E+00[-0.480E+00,-0.480E+00]  d Ewald  =-0.4800286E+00 0.770E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.75627     -0.00085      0.00009
     -0.00085    -42.75740     -0.00003
      0.00009     -0.00003    -45.74785
  FORCES: max atom, RMS     0.012683    0.003892
  FORCE total and by dimension    0.044206    0.012683
  Stress total and by dimension   75.823212   45.747850
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.377E-04   g(Stress)= 0.000E+00

 retain information from N=  9 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  37.0834
 eigenvalue spectrum of G is135.2323135.2323 20.8604 20.8604  8.0311  8.0311  1.0536  2.2247  2.2247


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60732.80 KBytes
  max/ min on nodes  :       5677.91       4739.61

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.20: real time   10.25


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.71: real time    1.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.80

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.1019012E-03  (-0.1831778E-01)
 number of electron     856.0000003 magnetization 
 augmentation part      122.1210792 magnetization 

 Broyden mixing:
  rms(total) = 0.62665E-02    rms(broyden)= 0.62098E-02
  rms(prec ) = 0.64057E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.64048443
  -Hartree energ DENC   =    -17846.05171149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29751783
  PAW double counting   =    101283.60743116  -101276.91061094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.93236200
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09796059 eV

  energy without entropy =     -918.09796059  energy(sigma->0) =     -918.09796059


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




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.3661826E-03  (-0.3969530E-03)
 number of electron     856.0000003 magnetization 
 augmentation part      122.1210103 magnetization 

 Broyden mixing:
  rms(total) = 0.29796E-02    rms(broyden)= 0.29656E-02
  rms(prec ) = 0.31661E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8696
  0.8696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.64048443
  -Hartree energ DENC   =    -17846.05697699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29789720
  PAW double counting   =    101284.45745710  -101277.76023253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.92824639
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09832677 eV

  energy without entropy =     -918.09832677  energy(sigma->0) =     -918.09832677


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




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4906
 total energy-change (2. order) : 0.2502021E-04  (-0.1298941E-04)
 number of electron     856.0000003 magnetization 
 augmentation part      122.1210364 magnetization 

 Broyden mixing:
  rms(total) = 0.20255E-02    rms(broyden)= 0.20239E-02
  rms(prec ) = 0.21665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7078
  1.0338  2.3818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.64048443
  -Hartree energ DENC   =    -17846.06072031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29788013
  PAW double counting   =    101284.45033032  -101277.75342870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.92413804
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09830175 eV

  energy without entropy =     -918.09830175  energy(sigma->0) =     -918.09830175


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




----------------------------------------- Iteration   11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4195
 total energy-change (2. order) : 0.8371630E-05  (-0.8839250E-05)
 number of electron     856.0000003 magnetization 
 augmentation part      122.1211091 magnetization 

 Broyden mixing:
  rms(total) = 0.70542E-03    rms(broyden)= 0.70461E-03
  rms(prec ) = 0.74551E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3347
  2.2160  0.8940  0.8940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.64048443
  -Hartree energ DENC   =    -17846.07014690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29764644
  PAW double counting   =    101284.44713883  -101277.75144588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.91326072
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09829338 eV

  energy without entropy =     -918.09829338  energy(sigma->0) =     -918.09829338


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




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  3308
 total energy-change (2. order) : 0.1850014E-05  (-0.5163973E-06)
 number of electron     856.0000003 magnetization 
 augmentation part      122.1210989 magnetization 

 Broyden mixing:
  rms(total) = 0.37625E-03    rms(broyden)= 0.37618E-03
  rms(prec ) = 0.39509E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4342
  2.1561  0.9183  1.3312  1.3312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.64048443
  -Hartree energ DENC   =    -17846.07112241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29773918
  PAW double counting   =    101284.48870007  -101277.79298168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.91240153
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09829153 eV

  energy without entropy =     -918.09829153  energy(sigma->0) =     -918.09829153


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




----------------------------------------- Iteration   11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  3418
 total energy-change (2. order) :-0.1144945E-06  (-0.4373346E-06)
 number of electron     856.0000003 magnetization 
 augmentation part      122.1210989 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.64048443
  -Hartree energ DENC   =    -17846.07275033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29780239
  PAW double counting   =    101284.56006038  -101277.86439915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.91077978
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09829164 eV

  energy without entropy =     -918.09829164  energy(sigma->0) =     -918.09829164


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4684       2 -71.2890       3 -71.8319       4 -71.2087       5 -71.9496
       6 -71.5577       7 -71.4684       8 -71.2890       9 -71.8319      10 -71.2087
      11 -71.9496      12 -71.5577      13 -71.4684      14 -71.2890      15 -71.8319
      16 -71.2087      17 -71.9496      18 -71.5577      19 -71.2911      20 -71.8549
      21 -71.6493      22 -71.3597      23 -71.4548      24 -71.7468      25 -71.2911
      26 -71.8549      27 -71.6493      28 -71.3597      29 -71.4548      30 -71.7468
      31 -71.2911      32 -71.8549      33 -71.6493      34 -71.3597      35 -71.4548
      36 -71.7468      37 -71.6586      38 -71.5624      39 -72.0218      40 -71.4890
      41 -72.1975      42 -71.8439      43 -71.6586      44 -71.5624      45 -72.0218
      46 -71.4890      47 -72.1975      48 -71.8439      49 -71.6586      50 -71.5624
      51 -72.0218      52 -71.4890      53 -72.1975      54 -71.8439      55 -71.6411
      56 -71.4513      57 -71.9916      58 -71.4522      59 -72.2933      60 -71.8238
      61 -71.6411      62 -71.4513      63 -71.9916      64 -71.4522      65 -72.2933
      66 -71.8238      67 -71.6411      68 -71.4513      69 -71.9916      70 -71.4522
      71 -72.2933      72 -71.8238      73 -71.1075      74 -68.7593      75 -71.4181
      76 -70.4181      77 -71.3112      78 -44.5290      79 -43.9239      80 -44.8424
      81 -44.3427      82 -45.3436      83 -44.7285      84 -44.5290      85 -43.9239
      86 -44.8424      87 -44.3427      88 -45.3436      89 -44.7285      90 -44.5290
      91 -43.9239      92 -44.8424      93 -44.3427      94 -45.3436      95 -44.7285
      96 -44.6632      97 -45.3550      98 -44.9275      99 -44.5791     100 -45.2717
     101 -44.8830     102 -44.7604     103 -44.9578     104 -45.0961     105 -44.6445
     106 -45.0027     107 -45.0371     108 -86.4786     109 -86.3776     110 -86.8374
     111 -86.3076     112 -87.0152     113 -86.6647     114 -86.4786     115 -86.3776
     116 -86.8374     117 -86.3076     118 -87.0152     119 -86.6647     120 -86.4786
     121 -86.3776     122 -86.8374     123 -86.3076     124 -87.0152     125 -86.6647
     126 -34.2356     127 -36.0156     128 -35.8029     129 -36.0775
 
 
 
 E-fermi :   3.3281     XC(G=0):  -9.9342     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4766      2.00000
      2     -36.4741      2.00000
      3     -36.4741      2.00000
      4     -36.4707      2.00000
      5     -36.3886      2.00000
      6     -36.2106      2.00000
      7     -36.1562      2.00000
      8     -36.1321      2.00000
      9     -36.0756      2.00000
     10     -36.0412      2.00000
     11     -36.0010      2.00000
     12     -35.9730      2.00000
     13     -35.9696      2.00000
     14     -35.9696      2.00000
     15     -35.8737      2.00000
     16     -35.8555      2.00000
     17     -35.8528      2.00000
     18     -35.8528      2.00000
     19     -35.7786      2.00000
     20     -35.7629      2.00000
     21     -35.6978      2.00000
     22     -35.6567      2.00000
     23     -35.6539      2.00000
     24     -35.6539      2.00000
     25     -35.4681      2.00000
     26     -35.4649      2.00000
     27     -35.4649      2.00000
     28     -35.0717      2.00000
     29     -35.0633      2.00000
     30     -35.0633      2.00000
     31     -18.6833      2.00000
     32     -18.6833      2.00000
     33     -18.6699      2.00000
     34     -18.5675      2.00000
     35     -18.5064      2.00000
     36     -18.5064      2.00000
     37     -18.3739      2.00000
     38     -18.3113      2.00000
     39     -18.3113      2.00000
     40     -18.1894      2.00000
     41     -18.1782      2.00000
     42     -18.1262      2.00000
     43     -18.1262      2.00000
     44     -18.1027      2.00000
     45     -18.1027      2.00000
     46     -18.0122      2.00000
     47     -17.9311      2.00000
     48     -17.9311      2.00000
     49     -17.8537      2.00000
     50     -17.7728      2.00000
     51     -17.7628      2.00000
     52     -17.7628      2.00000
     53     -17.6739      2.00000
     54     -17.6124      2.00000
     55     -17.6069      2.00000
     56     -17.6069      2.00000
     57     -17.5356      2.00000
     58     -17.5356      2.00000
     59     -17.5159      2.00000
     60     -17.4881      2.00000
     61     -17.4881      2.00000
     62     -17.4473      2.00000
     63     -17.4299      2.00000
     64     -17.3887      2.00000
     65     -17.3887      2.00000
     66     -17.3549      2.00000
     67     -17.3337      2.00000
     68     -17.3253      2.00000
     69     -17.3253      2.00000
     70     -17.2751      2.00000
     71     -17.2751      2.00000
     72     -17.2677      2.00000
     73     -17.2558      2.00000
     74     -17.2558      2.00000
     75     -17.2034      2.00000
     76     -17.2034      2.00000
     77     -17.2013      2.00000
     78     -17.1812      2.00000
     79     -17.1474      2.00000
     80     -17.1474      2.00000
     81     -17.1177      2.00000
     82     -17.1153      2.00000
     83     -17.1153      2.00000
     84     -17.0956      2.00000
     85     -17.0819      2.00000
     86     -17.0819      2.00000
     87     -17.0670      2.00000
     88     -17.0652      2.00000
     89     -17.0652      2.00000
     90     -17.0376      2.00000
     91     -17.0376      2.00000
     92     -17.0224      2.00000
     93     -17.0098      2.00000
     94     -16.9982      2.00000
     95     -16.9982      2.00000
     96     -16.9696      2.00000
     97     -16.9512      2.00000
     98     -16.9512      2.00000
     99     -16.9272      2.00000
    100     -16.9203      2.00000
    101     -16.9203      2.00000
    102     -16.8924      2.00000
    103     -16.8924      2.00000
    104     -16.8677      2.00000
    105     -16.8677      2.00000
    106     -16.8616      2.00000
    107     -16.8151      2.00000
    108     -16.8151      2.00000
    109     -16.8094      2.00000
    110     -16.7862      2.00000
    111     -16.7862      2.00000
    112     -16.7789      2.00000
    113     -16.7624      2.00000
    114     -16.7624      2.00000
    115     -16.7606      2.00000
    116     -16.7304      2.00000
    117     -16.7031      2.00000
    118     -16.7031      2.00000
    119     -16.6609      2.00000
    120     -16.6255      2.00000
    121     -16.6255      2.00000
    122     -16.5888      2.00000
    123     -16.5888      2.00000
    124     -16.5561      2.00000
    125     -16.5527      2.00000
    126     -16.5527      2.00000
    127     -16.4935      2.00000
    128     -16.4088      2.00000
    129     -16.4088      2.00000
    130     -16.3913      2.00000
    131     -16.2910      2.00000
    132     -16.2909      2.00000
    133     -16.2672      2.00000
    134     -16.2569      2.00000
    135     -16.2569      2.00000
    136     -16.2087      2.00000
    137     -16.0761      2.00000
    138     -16.0761      2.00000
    139     -15.8426      2.00000
    140     -15.8284      2.00000
    141     -15.8284      2.00000
    142     -15.7219      2.00000
    143     -15.7219      2.00000
    144     -15.6867      2.00000
    145     -15.6154      2.00000
    146     -15.6104      2.00000
    147     -15.6104      2.00000
    148     -15.5233      2.00000
    149     -15.5233      2.00000
    150     -15.4973      2.00000
    151     -15.4567      2.00000
    152     -15.4501      2.00000
    153     -15.4501      2.00000
    154     -15.4417      2.00000
    155     -15.4331      2.00000
    156     -15.4331      2.00000
    157     -15.4302      2.00000
    158     -15.4008      2.00000
    159     -15.4008      2.00000
    160     -15.3017      2.00000
    161     -15.3017      2.00000
    162     -15.2799      2.00000
    163     -15.2695      2.00000
    164     -15.2440      2.00000
    165     -15.2440      2.00000
    166     -15.2254      2.00000
    167     -15.2132      2.00000
    168     -15.2132      2.00000
    169     -15.1614      2.00000
    170     -15.1614      2.00000
    171     -15.1477      2.00000
    172     -15.1139      2.00000
    173     -15.1139      2.00000
    174     -15.0956      2.00000
    175     -15.0607      2.00000
    176     -15.0607      2.00000
    177     -15.0507      2.00000
    178     -15.0295      2.00000
    179     -15.0295      2.00000
    180     -15.0148      2.00000
    181     -14.9758      2.00000
    182     -14.9758      2.00000
    183     -14.9754      2.00000
    184     -14.9589      2.00000
    185     -14.9276      2.00000
    186     -14.9276      2.00000
    187     -14.9199      2.00000
    188     -14.8756      2.00000
    189     -14.8756      2.00000
    190     -14.8680      2.00000
    191     -14.8233      2.00000
    192     -14.7956      2.00000
    193     -14.7956      2.00000
    194     -14.7941      2.00000
    195     -14.6691      2.00000
    196     -13.8904      2.00000
    197     -10.8817      2.00000
    198      -5.6195      2.00000
    199      -5.3626      2.00000
    200      -5.3410      2.00000
    201      -5.3410      2.00000
    202      -5.1842      2.00000
    203      -5.1715      2.00000
    204      -5.1715      2.00000
    205      -5.0139      2.00000
    206      -4.9990      2.00000
    207      -4.9990      2.00000
    208      -4.9040      2.00000
    209      -4.8178      2.00000
    210      -4.8178      2.00000
    211      -4.7259      2.00000
    212      -4.7259      2.00000
    213      -4.6987      2.00000
    214      -4.6238      2.00000
    215      -4.6238      2.00000
    216      -3.4163      2.00000
    217      -3.4163      2.00000
    218      -3.4059      2.00000
    219      -3.3010      2.00000
    220      -3.3010      2.00000
    221      -3.2918      2.00000
    222      -3.2348      2.00000
    223      -3.1476      2.00000
    224      -3.1355      2.00000
    225      -3.1355      2.00000
    226      -3.0956      2.00000
    227      -3.0297      2.00000
    228      -3.0297      2.00000
    229      -3.0102      2.00000
    230      -2.9848      2.00000
    231      -2.9848      2.00000
    232      -2.9354      2.00000
    233      -2.9354      2.00000
    234      -2.9240      2.00000
    235      -2.8884      2.00000
    236      -2.8764      2.00000
    237      -2.8546      2.00000
    238      -2.8546      2.00000
    239      -2.8416      2.00000
    240      -2.8416      2.00000
    241      -2.7912      2.00000
    242      -2.7830      2.00000
    243      -2.7830      2.00000
    244      -2.7531      2.00000
    245      -2.7284      2.00000
    246      -2.7284      2.00000
    247      -2.6713      2.00000
    248      -2.6705      2.00000
    249      -2.6705      2.00000
    250      -2.6418      2.00000
    251      -2.6043      2.00000
    252      -2.6043      2.00000
    253      -2.6001      2.00000
    254      -2.5170      2.00000
    255      -2.5170      2.00000
    256      -2.5170      2.00000
    257      -2.4815      2.00000
    258      -2.4548      2.00000
    259      -2.4548      2.00000
    260      -2.4332      2.00000
    261      -2.4220      2.00000
    262      -2.4220      2.00000
    263      -2.3623      2.00000
    264      -2.3292      2.00000
    265      -2.3292      2.00000
    266      -2.3012      2.00000
    267      -2.2473      2.00000
    268      -2.2473      2.00000
    269      -2.2192      2.00000
    270      -2.1937      2.00000
    271      -2.1937      2.00000
    272      -1.9924      2.00000
    273      -1.5116      2.00000
    274      -1.4808      2.00000
    275      -1.3253      2.00000
    276      -1.2741      2.00000
    277      -1.2406      2.00000
    278      -1.2406      2.00000
    279      -1.1235      2.00000
    280      -1.0396      2.00000
    281      -1.0396      2.00000
    282      -1.0283      2.00000
    283      -0.9573      2.00000
    284      -0.9259      2.00000
    285      -0.8882      2.00000
    286      -0.8761      2.00000
    287      -0.8761      2.00000
    288      -0.8440      2.00000
    289      -0.8178      2.00000
    290      -0.8178      2.00000
    291      -0.7589      2.00000
    292      -0.7589      2.00000
    293      -0.7450      2.00000
    294      -0.7325      2.00000
    295      -0.7325      2.00000
    296      -0.7015      2.00000
    297      -0.7015      2.00000
    298      -0.6448      2.00000
    299      -0.6172      2.00000
    300      -0.6172      2.00000
    301      -0.6067      2.00000
    302      -0.5853      2.00000
    303      -0.5853      2.00000
    304      -0.5315      2.00000
    305      -0.5201      2.00000
    306      -0.5201      2.00000
    307      -0.5009      2.00000
    308      -0.5009      2.00000
    309      -0.4856      2.00000
    310      -0.4543      2.00000
    311      -0.4077      2.00000
    312      -0.4077      2.00000
    313      -0.3980      2.00000
    314      -0.3609      2.00000
    315      -0.3609      2.00000
    316      -0.3379      2.00000
    317      -0.3379      2.00000
    318      -0.3042      2.00000
    319      -0.3042      2.00000
    320      -0.2698      2.00000
    321      -0.2698      2.00000
    322      -0.2657      2.00000
    323      -0.2376      2.00000
    324      -0.1957      2.00000
    325      -0.1957      2.00000
    326      -0.1719      2.00000
    327      -0.1719      2.00000
    328      -0.1267      2.00000
    329      -0.1267      2.00000
    330      -0.1131      2.00000
    331      -0.0837      2.00000
    332      -0.0837      2.00000
    333      -0.0545      2.00000
    334      -0.0390      2.00000
    335      -0.0390      2.00000
    336      -0.0125      2.00000
    337       0.0248      2.00000
    338       0.0248      2.00000
    339       0.0532      2.00000
    340       0.0678      2.00000
    341       0.0678      2.00000
    342       0.0971      2.00000
    343       0.1669      2.00000
    344       0.1669      2.00000
    345       0.1782      2.00000
    346       0.1971      2.00000
    347       0.1971      2.00000
    348       0.1976      2.00000
    349       0.2080      2.00000
    350       0.2953      2.00000
    351       0.2953      2.00000
    352       0.3339      2.00000
    353       0.3339      2.00000
    354       0.3507      2.00000
    355       0.3609      2.00000
    356       0.4120      2.00000
    357       0.4120      2.00000
    358       0.4939      2.00000
    359       0.4939      2.00000
    360       0.5525      2.00000
    361       0.6358      2.00000
    362       0.6514      2.00000
    363       0.6514      2.00000
    364       0.6817      2.00000
    365       0.6817      2.00000
    366       0.7111      2.00000
    367       0.8074      2.00000
    368       0.8074      2.00000
    369       0.8503      2.00000
    370       0.8503      2.00000
    371       0.9095      2.00000
    372       0.9333      2.00000
    373       0.9333      2.00000
    374       0.9705      2.00000
    375       0.9837      2.00000
    376       0.9837      2.00000
    377       1.0222      2.00000
    378       1.0222      2.00000
    379       1.0237      2.00000
    380       1.0397      2.00000
    381       1.0397      2.00000
    382       1.1132      2.00000
    383       1.1805      2.00000
    384       1.1805      2.00000
    385       1.1826      2.00000
    386       1.2253      2.00000
    387       1.2323      2.00000
    388       1.2323      2.00000
    389       1.2821      2.00000
    390       1.2821      2.00000
    391       1.2907      2.00000
    392       1.3173      2.00000
    393       1.3173      2.00000
    394       1.3675      2.00000
    395       1.3675      2.00000
    396       1.3865      2.00000
    397       1.4024      2.00000
    398       1.4024      2.00000
    399       1.4091      2.00000
    400       1.4334      2.00000
    401       1.4334      2.00000
    402       1.4372      2.00000
    403       1.4784      2.00000
    404       1.4784      2.00000
    405       1.4814      2.00000
    406       1.5144      2.00000
    407       1.5144      2.00000
    408       1.5425      2.00000
    409       1.5841      2.00000
    410       1.5841      2.00000
    411       1.6093      2.00000
    412       1.6093      2.00000
    413       1.6135      2.00000
    414       1.6591      2.00000
    415       1.6817      2.00000
    416       1.6817      2.00000
    417       1.7472      2.00000
    418       1.7472      2.00000
    419       1.7948      2.00000
    420       1.8587      2.00000
    421       1.9204      2.00000
    422       1.9204      2.00000
    423       1.9754      2.00000
    424       2.0082      2.00000
    425       2.0082      2.00000
    426       2.9591      2.00000
    427       2.9591      2.00000
    428       3.0492      2.00000
    429       6.2418      0.00000
    430       7.3088      0.00000
    431       7.8293      0.00000
    432       7.9527      0.00000
    433       7.9783      0.00000
    434       7.9783      0.00000
    435       8.0092      0.00000
    436       8.2466      0.00000
    437       8.3129      0.00000
    438       8.3129      0.00000
    439       8.3531      0.00000
    440       8.4412      0.00000
    441       8.4877      0.00000
    442       8.4933      0.00000
    443       8.4933      0.00000
    444       8.5244      0.00000
    445       8.5588      0.00000
    446       8.5588      0.00000
    447       8.6364      0.00000
    448       8.6364      0.00000
    449       8.6469      0.00000
    450       8.6872      0.00000
    451       8.6872      0.00000
    452       8.7034      0.00000
    453       8.7440      0.00000
    454       8.7440      0.00000
    455       8.7474      0.00000
    456       8.8070      0.00000
    457       8.8070      0.00000
    458       8.8167      0.00000
    459       8.8958      0.00000
    460       8.8958      0.00000
    461       8.9096      0.00000
    462       8.9435      0.00000
    463       8.9435      0.00000
    464       8.9437      0.00000
    465       9.0057      0.00000
    466       9.0057      0.00000
    467       9.0293      0.00000
    468       9.0783      0.00000
    469       9.0783      0.00000
    470       9.1048      0.00000
    471       9.1048      0.00000
    472       9.1739      0.00000
    473       9.1869      0.00000
    474       9.1869      0.00000
    475       9.1991      0.00000
    476       9.2184      0.00000
    477       9.2184      0.00000
    478       9.2423      0.00000
    479       9.2423      0.00000
    480       9.2928      0.00000
    481       9.3010      0.00000
    482       9.3010      0.00000
    483       9.3188      0.00000
    484       9.3283      0.00000
    485       9.3283      0.00000
    486       9.3643      0.00000
    487       9.3643      0.00000
    488       9.3917      0.00000
    489       9.3917      0.00000
    490       9.4281      0.00000
    491       9.4383      0.00000
    492       9.4383      0.00000
    493       9.4612      0.00000
    494       9.4612      0.00000
    495       9.4628      0.00000
    496       9.4960      0.00000
    497       9.4960      0.00000
    498       9.5235      0.00000
    499       9.5559      0.00000
    500       9.5559      0.00000
    501       9.5882      0.00000
    502       9.6106      0.00000
    503       9.6106      0.00000
    504       9.6501      0.00000
    505       9.6501      0.00000
    506       9.6644      0.00000
    507       9.6644      0.00000
    508       9.6685      0.00000
    509       9.7213      0.00000
    510       9.7213      0.00000
    511       9.7450      0.00000
    512       9.7450      0.00000
    513       9.7524      0.00000
    514       9.7753      0.00000
    515       9.7754      0.00000
    516       9.8058      0.00000
    517       9.8238      0.00000
    518       9.8272      0.00000
    519       9.8413      0.00000
    520       9.8577      0.00000
    521       9.8702      0.00000
    522       9.8896      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4763      2.00000
      2     -36.4745      2.00000
      3     -36.4742      2.00000
      4     -36.4706      2.00000
      5     -36.3886      2.00000
      6     -36.2106      2.00000
      7     -36.1562      2.00000
      8     -36.1321      2.00000
      9     -36.0756      2.00000
     10     -36.0412      2.00000
     11     -36.0010      2.00000
     12     -35.9730      2.00000
     13     -35.9696      2.00000
     14     -35.9696      2.00000
     15     -35.8737      2.00000
     16     -35.8555      2.00000
     17     -35.8528      2.00000
     18     -35.8528      2.00000
     19     -35.7786      2.00000
     20     -35.7629      2.00000
     21     -35.6978      2.00000
     22     -35.6567      2.00000
     23     -35.6539      2.00000
     24     -35.6539      2.00000
     25     -35.4681      2.00000
     26     -35.4649      2.00000
     27     -35.4649      2.00000
     28     -35.0717      2.00000
     29     -35.0633      2.00000
     30     -35.0633      2.00000
     31     -18.7383      2.00000
     32     -18.6692      2.00000
     33     -18.6154      2.00000
     34     -18.5867      2.00000
     35     -18.5110      2.00000
     36     -18.4797      2.00000
     37     -18.4027      2.00000
     38     -18.3209      2.00000
     39     -18.2785      2.00000
     40     -18.2158      2.00000
     41     -18.1795      2.00000
     42     -18.1343      2.00000
     43     -18.1198      2.00000
     44     -18.1000      2.00000
     45     -18.0866      2.00000
     46     -18.0471      2.00000
     47     -17.9588      2.00000
     48     -17.8979      2.00000
     49     -17.8322      2.00000
     50     -17.8159      2.00000
     51     -17.7558      2.00000
     52     -17.6863      2.00000
     53     -17.6638      2.00000
     54     -17.6037      2.00000
     55     -17.5914      2.00000
     56     -17.5803      2.00000
     57     -17.5689      2.00000
     58     -17.5545      2.00000
     59     -17.5192      2.00000
     60     -17.5027      2.00000
     61     -17.4580      2.00000
     62     -17.4527      2.00000
     63     -17.4260      2.00000
     64     -17.4067      2.00000
     65     -17.3765      2.00000
     66     -17.3495      2.00000
     67     -17.3317      2.00000
     68     -17.3183      2.00000
     69     -17.3073      2.00000
     70     -17.2881      2.00000
     71     -17.2758      2.00000
     72     -17.2684      2.00000
     73     -17.2571      2.00000
     74     -17.2415      2.00000
     75     -17.2301      2.00000
     76     -17.2230      2.00000
     77     -17.1874      2.00000
     78     -17.1725      2.00000
     79     -17.1536      2.00000
     80     -17.1453      2.00000
     81     -17.1387      2.00000
     82     -17.1222      2.00000
     83     -17.1138      2.00000
     84     -17.0970      2.00000
     85     -17.0877      2.00000
     86     -17.0787      2.00000
     87     -17.0711      2.00000
     88     -17.0629      2.00000
     89     -17.0581      2.00000
     90     -17.0501      2.00000
     91     -17.0387      2.00000
     92     -17.0229      2.00000
     93     -17.0126      2.00000
     94     -17.0024      2.00000
     95     -16.9874      2.00000
     96     -16.9792      2.00000
     97     -16.9584      2.00000
     98     -16.9497      2.00000
     99     -16.9283      2.00000
    100     -16.9251      2.00000
    101     -16.9072      2.00000
    102     -16.8953      2.00000
    103     -16.8820      2.00000
    104     -16.8766      2.00000
    105     -16.8717      2.00000
    106     -16.8539      2.00000
    107     -16.8456      2.00000
    108     -16.8285      2.00000
    109     -16.8189      2.00000
    110     -16.8021      2.00000
    111     -16.7793      2.00000
    112     -16.7711      2.00000
    113     -16.7605      2.00000
    114     -16.7543      2.00000
    115     -16.7356      2.00000
    116     -16.7176      2.00000
    117     -16.7114      2.00000
    118     -16.7031      2.00000
    119     -16.6800      2.00000
    120     -16.6406      2.00000
    121     -16.6245      2.00000
    122     -16.5985      2.00000
    123     -16.5756      2.00000
    124     -16.5719      2.00000
    125     -16.5507      2.00000
    126     -16.5206      2.00000
    127     -16.4784      2.00000
    128     -16.4286      2.00000
    129     -16.4202      2.00000
    130     -16.3907      2.00000
    131     -16.2981      2.00000
    132     -16.2906      2.00000
    133     -16.2776      2.00000
    134     -16.2716      2.00000
    135     -16.2458      2.00000
    136     -16.1885      2.00000
    137     -16.0798      2.00000
    138     -16.0408      2.00000
    139     -15.8514      2.00000
    140     -15.8318      2.00000
    141     -15.7843      2.00000
    142     -15.7293      2.00000
    143     -15.6928      2.00000
    144     -15.6750      2.00000
    145     -15.6505      2.00000
    146     -15.6282      2.00000
    147     -15.5980      2.00000
    148     -15.5459      2.00000
    149     -15.5254      2.00000
    150     -15.5050      2.00000
    151     -15.4913      2.00000
    152     -15.4607      2.00000
    153     -15.4492      2.00000
    154     -15.4439      2.00000
    155     -15.4232      2.00000
    156     -15.4204      2.00000
    157     -15.4148      2.00000
    158     -15.3993      2.00000
    159     -15.3817      2.00000
    160     -15.3133      2.00000
    161     -15.2999      2.00000
    162     -15.2957      2.00000
    163     -15.2737      2.00000
    164     -15.2538      2.00000
    165     -15.2367      2.00000
    166     -15.2311      2.00000
    167     -15.2065      2.00000
    168     -15.1926      2.00000
    169     -15.1758      2.00000
    170     -15.1634      2.00000
    171     -15.1355      2.00000
    172     -15.1291      2.00000
    173     -15.1131      2.00000
    174     -15.1036      2.00000
    175     -15.0801      2.00000
    176     -15.0597      2.00000
    177     -15.0463      2.00000
    178     -15.0261      2.00000
    179     -15.0160      2.00000
    180     -15.0147      2.00000
    181     -14.9966      2.00000
    182     -14.9734      2.00000
    183     -14.9622      2.00000
    184     -14.9531      2.00000
    185     -14.9446      2.00000
    186     -14.9232      2.00000
    187     -14.9117      2.00000
    188     -14.8790      2.00000
    189     -14.8633      2.00000
    190     -14.8580      2.00000
    191     -14.8319      2.00000
    192     -14.8010      2.00000
    193     -14.7914      2.00000
    194     -14.7754      2.00000
    195     -14.6627      2.00000
    196     -13.8846      2.00000
    197     -10.8798      2.00000
    198      -5.5075      2.00000
    199      -5.4262      2.00000
    200      -5.3563      2.00000
    201      -5.3046      2.00000
    202      -5.2066      2.00000
    203      -5.1821      2.00000
    204      -5.1263      2.00000
    205      -5.0297      2.00000
    206      -5.0103      2.00000
    207      -4.9537      2.00000
    208      -4.8821      2.00000
    209      -4.8541      2.00000
    210      -4.8321      2.00000
    211      -4.7580      2.00000
    212      -4.7343      2.00000
    213      -4.7119      2.00000
    214      -4.6380      2.00000
    215      -4.5772      2.00000
    216      -3.6558      2.00000
    217      -3.5547      2.00000
    218      -3.3896      2.00000
    219      -3.3567      2.00000
    220      -3.3103      2.00000
    221      -3.2571      2.00000
    222      -3.2058      2.00000
    223      -3.1737      2.00000
    224      -3.1684      2.00000
    225      -3.1183      2.00000
    226      -3.1082      2.00000
    227      -3.0827      2.00000
    228      -3.0671      2.00000
    229      -3.0468      2.00000
    230      -3.0103      2.00000
    231      -3.0047      2.00000
    232      -2.9795      2.00000
    233      -2.9701      2.00000
    234      -2.9343      2.00000
    235      -2.9261      2.00000
    236      -2.8971      2.00000
    237      -2.8823      2.00000
    238      -2.8496      2.00000
    239      -2.8140      2.00000
    240      -2.8084      2.00000
    241      -2.7861      2.00000
    242      -2.7834      2.00000
    243      -2.7628      2.00000
    244      -2.7385      2.00000
    245      -2.7359      2.00000
    246      -2.7072      2.00000
    247      -2.6868      2.00000
    248      -2.6474      2.00000
    249      -2.6344      2.00000
    250      -2.6205      2.00000
    251      -2.6117      2.00000
    252      -2.5757      2.00000
    253      -2.5652      2.00000
    254      -2.5602      2.00000
    255      -2.5163      2.00000
    256      -2.4979      2.00000
    257      -2.4787      2.00000
    258      -2.4587      2.00000
    259      -2.4387      2.00000
    260      -2.4228      2.00000
    261      -2.4048      2.00000
    262      -2.3904      2.00000
    263      -2.3508      2.00000
    264      -2.2997      2.00000
    265      -2.2664      2.00000
    266      -2.2563      2.00000
    267      -2.2069      2.00000
    268      -2.2029      2.00000
    269      -2.1411      2.00000
    270      -2.1302      2.00000
    271      -2.1120      2.00000
    272      -1.9813      2.00000
    273      -1.5062      2.00000
    274      -1.3701      2.00000
    275      -1.2807      2.00000
    276      -1.2123      2.00000
    277      -1.1851      2.00000
    278      -1.1678      2.00000
    279      -1.1523      2.00000
    280      -1.0468      2.00000
    281      -1.0044      2.00000
    282      -0.9870      2.00000
    283      -0.9577      2.00000
    284      -0.9368      2.00000
    285      -0.9044      2.00000
    286      -0.8732      2.00000
    287      -0.8512      2.00000
    288      -0.8337      2.00000
    289      -0.8169      2.00000
    290      -0.8058      2.00000
    291      -0.7861      2.00000
    292      -0.7714      2.00000
    293      -0.7600      2.00000
    294      -0.7498      2.00000
    295      -0.7150      2.00000
    296      -0.6996      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6386      2.00000
    300      -0.6110      2.00000
    301      -0.5962      2.00000
    302      -0.5733      2.00000
    303      -0.5607      2.00000
    304      -0.5361      2.00000
    305      -0.5239      2.00000
    306      -0.5156      2.00000
    307      -0.4913      2.00000
    308      -0.4760      2.00000
    309      -0.4505      2.00000
    310      -0.4445      2.00000
    311      -0.4299      2.00000
    312      -0.4134      2.00000
    313      -0.4116      2.00000
    314      -0.3796      2.00000
    315      -0.3630      2.00000
    316      -0.3564      2.00000
    317      -0.3391      2.00000
    318      -0.3313      2.00000
    319      -0.3106      2.00000
    320      -0.3077      2.00000
    321      -0.2860      2.00000
    322      -0.2475      2.00000
    323      -0.2393      2.00000
    324      -0.2186      2.00000
    325      -0.2126      2.00000
    326      -0.1953      2.00000
    327      -0.1845      2.00000
    328      -0.1793      2.00000
    329      -0.1501      2.00000
    330      -0.1331      2.00000
    331      -0.1156      2.00000
    332      -0.0920      2.00000
    333      -0.0822      2.00000
    334      -0.0658      2.00000
    335      -0.0510      2.00000
    336      -0.0444      2.00000
    337      -0.0112      2.00000
    338       0.0009      2.00000
    339       0.0345      2.00000
    340       0.0512      2.00000
    341       0.0620      2.00000
    342       0.0932      2.00000
    343       0.1122      2.00000
    344       0.1399      2.00000
    345       0.1778      2.00000
    346       0.1836      2.00000
    347       0.2042      2.00000
    348       0.2230      2.00000
    349       0.2517      2.00000
    350       0.2878      2.00000
    351       0.3190      2.00000
    352       0.3317      2.00000
    353       0.3605      2.00000
    354       0.3886      2.00000
    355       0.4332      2.00000
    356       0.4503      2.00000
    357       0.4643      2.00000
    358       0.5000      2.00000
    359       0.5381      2.00000
    360       0.5975      2.00000
    361       0.6087      2.00000
    362       0.6293      2.00000
    363       0.6345      2.00000
    364       0.6826      2.00000
    365       0.6882      2.00000
    366       0.7250      2.00000
    367       0.7830      2.00000
    368       0.7971      2.00000
    369       0.8282      2.00000
    370       0.8767      2.00000
    371       0.9020      2.00000
    372       0.9460      2.00000
    373       0.9541      2.00000
    374       0.9585      2.00000
    375       0.9814      2.00000
    376       0.9904      2.00000
    377       1.0215      2.00000
    378       1.0337      2.00000
    379       1.0472      2.00000
    380       1.0740      2.00000
    381       1.1262      2.00000
    382       1.1347      2.00000
    383       1.1452      2.00000
    384       1.1557      2.00000
    385       1.1608      2.00000
    386       1.1854      2.00000
    387       1.1950      2.00000
    388       1.2042      2.00000
    389       1.2387      2.00000
    390       1.2612      2.00000
    391       1.2855      2.00000
    392       1.3021      2.00000
    393       1.3184      2.00000
    394       1.3384      2.00000
    395       1.3521      2.00000
    396       1.3678      2.00000
    397       1.3728      2.00000
    398       1.3974      2.00000
    399       1.4137      2.00000
    400       1.4176      2.00000
    401       1.4335      2.00000
    402       1.4506      2.00000
    403       1.4656      2.00000
    404       1.4790      2.00000
    405       1.4835      2.00000
    406       1.5155      2.00000
    407       1.5472      2.00000
    408       1.5610      2.00000
    409       1.5809      2.00000
    410       1.5913      2.00000
    411       1.6107      2.00000
    412       1.6295      2.00000
    413       1.6401      2.00000
    414       1.6608      2.00000
    415       1.7032      2.00000
    416       1.7180      2.00000
    417       1.7274      2.00000
    418       1.7554      2.00000
    419       1.7769      2.00000
    420       1.7800      2.00000
    421       1.8400      2.00000
    422       1.8958      2.00000
    423       1.9498      2.00000
    424       1.9713      2.00000
    425       2.0110      2.00000
    426       2.8734      2.00000
    427       2.9287      2.00000
    428       3.0570      2.00000
    429       6.5102      0.00000
    430       7.7060      0.00000
    431       7.7767      0.00000
    432       7.8784      0.00000
    433       7.9820      0.00000
    434       8.1072      0.00000
    435       8.1216      0.00000
    436       8.1849      0.00000
    437       8.2939      0.00000
    438       8.3303      0.00000
    439       8.3678      0.00000
    440       8.3805      0.00000
    441       8.4126      0.00000
    442       8.4547      0.00000
    443       8.4871      0.00000
    444       8.5273      0.00000
    445       8.5406      0.00000
    446       8.5878      0.00000
    447       8.5954      0.00000
    448       8.6463      0.00000
    449       8.6555      0.00000
    450       8.6650      0.00000
    451       8.7193      0.00000
    452       8.7412      0.00000
    453       8.7695      0.00000
    454       8.7883      0.00000
    455       8.8061      0.00000
    456       8.8119      0.00000
    457       8.8596      0.00000
    458       8.8697      0.00000
    459       8.8724      0.00000
    460       8.9028      0.00000
    461       8.9229      0.00000
    462       8.9359      0.00000
    463       8.9459      0.00000
    464       8.9808      0.00000
    465       9.0045      0.00000
    466       9.0090      0.00000
    467       9.0251      0.00000
    468       9.0512      0.00000
    469       9.0713      0.00000
    470       9.0967      0.00000
    471       9.1270      0.00000
    472       9.1416      0.00000
    473       9.1469      0.00000
    474       9.1625      0.00000
    475       9.1795      0.00000
    476       9.1947      0.00000
    477       9.2044      0.00000
    478       9.2143      0.00000
    479       9.2270      0.00000
    480       9.2419      0.00000
    481       9.2673      0.00000
    482       9.2807      0.00000
    483       9.2845      0.00000
    484       9.3022      0.00000
    485       9.3120      0.00000
    486       9.3247      0.00000
    487       9.3308      0.00000
    488       9.3584      0.00000
    489       9.3760      0.00000
    490       9.4073      0.00000
    491       9.4146      0.00000
    492       9.4388      0.00000
    493       9.4433      0.00000
    494       9.4522      0.00000
    495       9.4802      0.00000
    496       9.4852      0.00000
    497       9.5002      0.00000
    498       9.5092      0.00000
    499       9.5316      0.00000
    500       9.5435      0.00000
    501       9.5558      0.00000
    502       9.5711      0.00000
    503       9.5951      0.00000
    504       9.5972      0.00000
    505       9.6026      0.00000
    506       9.6309      0.00000
    507       9.6573      0.00000
    508       9.6655      0.00000
    509       9.6784      0.00000
    510       9.7163      0.00000
    511       9.7217      0.00000
    512       9.7275      0.00000
    513       9.7399      0.00000
    514       9.7568      0.00000
    515       9.7642      0.00000
    516       9.7741      0.00000
    517       9.7933      0.00000
    518       9.8067      0.00000
    519       9.8189      0.00000
    520       9.8421      0.00000
    521       9.8667      0.00000
    522       9.8919      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4763      2.00000
      2     -36.4745      2.00000
      3     -36.4742      2.00000
      4     -36.4706      2.00000
      5     -36.3886      2.00000
      6     -36.2106      2.00000
      7     -36.1562      2.00000
      8     -36.1321      2.00000
      9     -36.0756      2.00000
     10     -36.0412      2.00000
     11     -36.0010      2.00000
     12     -35.9730      2.00000
     13     -35.9696      2.00000
     14     -35.9696      2.00000
     15     -35.8737      2.00000
     16     -35.8555      2.00000
     17     -35.8528      2.00000
     18     -35.8528      2.00000
     19     -35.7786      2.00000
     20     -35.7629      2.00000
     21     -35.6978      2.00000
     22     -35.6567      2.00000
     23     -35.6539      2.00000
     24     -35.6539      2.00000
     25     -35.4681      2.00000
     26     -35.4649      2.00000
     27     -35.4649      2.00000
     28     -35.0717      2.00000
     29     -35.0633      2.00000
     30     -35.0633      2.00000
     31     -18.7383      2.00000
     32     -18.6692      2.00000
     33     -18.6154      2.00000
     34     -18.5867      2.00000
     35     -18.5110      2.00000
     36     -18.4797      2.00000
     37     -18.4027      2.00000
     38     -18.3209      2.00000
     39     -18.2785      2.00000
     40     -18.2158      2.00000
     41     -18.1795      2.00000
     42     -18.1343      2.00000
     43     -18.1198      2.00000
     44     -18.1000      2.00000
     45     -18.0866      2.00000
     46     -18.0471      2.00000
     47     -17.9588      2.00000
     48     -17.8979      2.00000
     49     -17.8322      2.00000
     50     -17.8159      2.00000
     51     -17.7558      2.00000
     52     -17.6863      2.00000
     53     -17.6638      2.00000
     54     -17.6037      2.00000
     55     -17.5914      2.00000
     56     -17.5803      2.00000
     57     -17.5689      2.00000
     58     -17.5545      2.00000
     59     -17.5192      2.00000
     60     -17.5027      2.00000
     61     -17.4580      2.00000
     62     -17.4527      2.00000
     63     -17.4260      2.00000
     64     -17.4067      2.00000
     65     -17.3765      2.00000
     66     -17.3495      2.00000
     67     -17.3317      2.00000
     68     -17.3183      2.00000
     69     -17.3073      2.00000
     70     -17.2881      2.00000
     71     -17.2758      2.00000
     72     -17.2684      2.00000
     73     -17.2571      2.00000
     74     -17.2415      2.00000
     75     -17.2301      2.00000
     76     -17.2230      2.00000
     77     -17.1874      2.00000
     78     -17.1725      2.00000
     79     -17.1536      2.00000
     80     -17.1453      2.00000
     81     -17.1387      2.00000
     82     -17.1222      2.00000
     83     -17.1138      2.00000
     84     -17.0970      2.00000
     85     -17.0877      2.00000
     86     -17.0787      2.00000
     87     -17.0711      2.00000
     88     -17.0629      2.00000
     89     -17.0581      2.00000
     90     -17.0501      2.00000
     91     -17.0387      2.00000
     92     -17.0229      2.00000
     93     -17.0126      2.00000
     94     -17.0024      2.00000
     95     -16.9874      2.00000
     96     -16.9792      2.00000
     97     -16.9584      2.00000
     98     -16.9497      2.00000
     99     -16.9283      2.00000
    100     -16.9251      2.00000
    101     -16.9072      2.00000
    102     -16.8953      2.00000
    103     -16.8820      2.00000
    104     -16.8766      2.00000
    105     -16.8717      2.00000
    106     -16.8539      2.00000
    107     -16.8456      2.00000
    108     -16.8285      2.00000
    109     -16.8189      2.00000
    110     -16.8021      2.00000
    111     -16.7793      2.00000
    112     -16.7711      2.00000
    113     -16.7605      2.00000
    114     -16.7543      2.00000
    115     -16.7356      2.00000
    116     -16.7176      2.00000
    117     -16.7114      2.00000
    118     -16.7031      2.00000
    119     -16.6800      2.00000
    120     -16.6406      2.00000
    121     -16.6245      2.00000
    122     -16.5985      2.00000
    123     -16.5756      2.00000
    124     -16.5719      2.00000
    125     -16.5507      2.00000
    126     -16.5206      2.00000
    127     -16.4784      2.00000
    128     -16.4286      2.00000
    129     -16.4202      2.00000
    130     -16.3907      2.00000
    131     -16.2981      2.00000
    132     -16.2906      2.00000
    133     -16.2776      2.00000
    134     -16.2716      2.00000
    135     -16.2458      2.00000
    136     -16.1885      2.00000
    137     -16.0798      2.00000
    138     -16.0408      2.00000
    139     -15.8514      2.00000
    140     -15.8318      2.00000
    141     -15.7843      2.00000
    142     -15.7293      2.00000
    143     -15.6927      2.00000
    144     -15.6750      2.00000
    145     -15.6505      2.00000
    146     -15.6282      2.00000
    147     -15.5980      2.00000
    148     -15.5459      2.00000
    149     -15.5254      2.00000
    150     -15.5050      2.00000
    151     -15.4913      2.00000
    152     -15.4607      2.00000
    153     -15.4492      2.00000
    154     -15.4439      2.00000
    155     -15.4232      2.00000
    156     -15.4204      2.00000
    157     -15.4148      2.00000
    158     -15.3993      2.00000
    159     -15.3817      2.00000
    160     -15.3133      2.00000
    161     -15.2999      2.00000
    162     -15.2957      2.00000
    163     -15.2737      2.00000
    164     -15.2538      2.00000
    165     -15.2367      2.00000
    166     -15.2311      2.00000
    167     -15.2065      2.00000
    168     -15.1926      2.00000
    169     -15.1758      2.00000
    170     -15.1634      2.00000
    171     -15.1355      2.00000
    172     -15.1291      2.00000
    173     -15.1131      2.00000
    174     -15.1036      2.00000
    175     -15.0801      2.00000
    176     -15.0597      2.00000
    177     -15.0463      2.00000
    178     -15.0261      2.00000
    179     -15.0160      2.00000
    180     -15.0147      2.00000
    181     -14.9966      2.00000
    182     -14.9734      2.00000
    183     -14.9622      2.00000
    184     -14.9531      2.00000
    185     -14.9446      2.00000
    186     -14.9232      2.00000
    187     -14.9117      2.00000
    188     -14.8790      2.00000
    189     -14.8633      2.00000
    190     -14.8580      2.00000
    191     -14.8319      2.00000
    192     -14.8010      2.00000
    193     -14.7914      2.00000
    194     -14.7754      2.00000
    195     -14.6627      2.00000
    196     -13.8846      2.00000
    197     -10.8798      2.00000
    198      -5.5075      2.00000
    199      -5.4262      2.00000
    200      -5.3563      2.00000
    201      -5.3046      2.00000
    202      -5.2066      2.00000
    203      -5.1821      2.00000
    204      -5.1263      2.00000
    205      -5.0297      2.00000
    206      -5.0103      2.00000
    207      -4.9537      2.00000
    208      -4.8821      2.00000
    209      -4.8541      2.00000
    210      -4.8321      2.00000
    211      -4.7580      2.00000
    212      -4.7343      2.00000
    213      -4.7119      2.00000
    214      -4.6380      2.00000
    215      -4.5772      2.00000
    216      -3.6558      2.00000
    217      -3.5547      2.00000
    218      -3.3896      2.00000
    219      -3.3567      2.00000
    220      -3.3103      2.00000
    221      -3.2571      2.00000
    222      -3.2058      2.00000
    223      -3.1737      2.00000
    224      -3.1684      2.00000
    225      -3.1183      2.00000
    226      -3.1082      2.00000
    227      -3.0827      2.00000
    228      -3.0671      2.00000
    229      -3.0468      2.00000
    230      -3.0103      2.00000
    231      -3.0047      2.00000
    232      -2.9795      2.00000
    233      -2.9701      2.00000
    234      -2.9343      2.00000
    235      -2.9261      2.00000
    236      -2.8971      2.00000
    237      -2.8823      2.00000
    238      -2.8496      2.00000
    239      -2.8140      2.00000
    240      -2.8084      2.00000
    241      -2.7861      2.00000
    242      -2.7834      2.00000
    243      -2.7628      2.00000
    244      -2.7385      2.00000
    245      -2.7359      2.00000
    246      -2.7072      2.00000
    247      -2.6868      2.00000
    248      -2.6474      2.00000
    249      -2.6344      2.00000
    250      -2.6205      2.00000
    251      -2.6117      2.00000
    252      -2.5757      2.00000
    253      -2.5652      2.00000
    254      -2.5602      2.00000
    255      -2.5163      2.00000
    256      -2.4979      2.00000
    257      -2.4787      2.00000
    258      -2.4587      2.00000
    259      -2.4387      2.00000
    260      -2.4228      2.00000
    261      -2.4048      2.00000
    262      -2.3904      2.00000
    263      -2.3508      2.00000
    264      -2.2997      2.00000
    265      -2.2664      2.00000
    266      -2.2563      2.00000
    267      -2.2069      2.00000
    268      -2.2030      2.00000
    269      -2.1411      2.00000
    270      -2.1302      2.00000
    271      -2.1120      2.00000
    272      -1.9813      2.00000
    273      -1.5062      2.00000
    274      -1.3701      2.00000
    275      -1.2807      2.00000
    276      -1.2123      2.00000
    277      -1.1851      2.00000
    278      -1.1678      2.00000
    279      -1.1523      2.00000
    280      -1.0468      2.00000
    281      -1.0044      2.00000
    282      -0.9870      2.00000
    283      -0.9577      2.00000
    284      -0.9368      2.00000
    285      -0.9044      2.00000
    286      -0.8732      2.00000
    287      -0.8512      2.00000
    288      -0.8337      2.00000
    289      -0.8169      2.00000
    290      -0.8058      2.00000
    291      -0.7861      2.00000
    292      -0.7714      2.00000
    293      -0.7600      2.00000
    294      -0.7498      2.00000
    295      -0.7150      2.00000
    296      -0.6996      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6386      2.00000
    300      -0.6110      2.00000
    301      -0.5962      2.00000
    302      -0.5733      2.00000
    303      -0.5607      2.00000
    304      -0.5361      2.00000
    305      -0.5239      2.00000
    306      -0.5156      2.00000
    307      -0.4913      2.00000
    308      -0.4760      2.00000
    309      -0.4505      2.00000
    310      -0.4445      2.00000
    311      -0.4299      2.00000
    312      -0.4134      2.00000
    313      -0.4116      2.00000
    314      -0.3796      2.00000
    315      -0.3630      2.00000
    316      -0.3564      2.00000
    317      -0.3391      2.00000
    318      -0.3313      2.00000
    319      -0.3106      2.00000
    320      -0.3077      2.00000
    321      -0.2860      2.00000
    322      -0.2475      2.00000
    323      -0.2393      2.00000
    324      -0.2186      2.00000
    325      -0.2126      2.00000
    326      -0.1953      2.00000
    327      -0.1845      2.00000
    328      -0.1793      2.00000
    329      -0.1501      2.00000
    330      -0.1331      2.00000
    331      -0.1156      2.00000
    332      -0.0920      2.00000
    333      -0.0822      2.00000
    334      -0.0658      2.00000
    335      -0.0510      2.00000
    336      -0.0444      2.00000
    337      -0.0112      2.00000
    338       0.0009      2.00000
    339       0.0345      2.00000
    340       0.0512      2.00000
    341       0.0620      2.00000
    342       0.0932      2.00000
    343       0.1122      2.00000
    344       0.1399      2.00000
    345       0.1778      2.00000
    346       0.1836      2.00000
    347       0.2042      2.00000
    348       0.2230      2.00000
    349       0.2517      2.00000
    350       0.2878      2.00000
    351       0.3190      2.00000
    352       0.3317      2.00000
    353       0.3605      2.00000
    354       0.3886      2.00000
    355       0.4332      2.00000
    356       0.4503      2.00000
    357       0.4643      2.00000
    358       0.5000      2.00000
    359       0.5381      2.00000
    360       0.5975      2.00000
    361       0.6087      2.00000
    362       0.6293      2.00000
    363       0.6345      2.00000
    364       0.6826      2.00000
    365       0.6882      2.00000
    366       0.7250      2.00000
    367       0.7830      2.00000
    368       0.7971      2.00000
    369       0.8282      2.00000
    370       0.8767      2.00000
    371       0.9020      2.00000
    372       0.9460      2.00000
    373       0.9541      2.00000
    374       0.9585      2.00000
    375       0.9814      2.00000
    376       0.9904      2.00000
    377       1.0215      2.00000
    378       1.0337      2.00000
    379       1.0472      2.00000
    380       1.0740      2.00000
    381       1.1262      2.00000
    382       1.1347      2.00000
    383       1.1452      2.00000
    384       1.1557      2.00000
    385       1.1608      2.00000
    386       1.1854      2.00000
    387       1.1950      2.00000
    388       1.2042      2.00000
    389       1.2387      2.00000
    390       1.2612      2.00000
    391       1.2855      2.00000
    392       1.3021      2.00000
    393       1.3184      2.00000
    394       1.3384      2.00000
    395       1.3521      2.00000
    396       1.3678      2.00000
    397       1.3728      2.00000
    398       1.3974      2.00000
    399       1.4137      2.00000
    400       1.4176      2.00000
    401       1.4335      2.00000
    402       1.4506      2.00000
    403       1.4656      2.00000
    404       1.4790      2.00000
    405       1.4835      2.00000
    406       1.5155      2.00000
    407       1.5472      2.00000
    408       1.5610      2.00000
    409       1.5809      2.00000
    410       1.5913      2.00000
    411       1.6107      2.00000
    412       1.6295      2.00000
    413       1.6401      2.00000
    414       1.6608      2.00000
    415       1.7032      2.00000
    416       1.7180      2.00000
    417       1.7274      2.00000
    418       1.7554      2.00000
    419       1.7769      2.00000
    420       1.7800      2.00000
    421       1.8400      2.00000
    422       1.8958      2.00000
    423       1.9498      2.00000
    424       1.9713      2.00000
    425       2.0110      2.00000
    426       2.8734      2.00000
    427       2.9287      2.00000
    428       3.0570      2.00000
    429       6.5102      0.00000
    430       7.7060      0.00000
    431       7.7767      0.00000
    432       7.8784      0.00000
    433       7.9820      0.00000
    434       8.1072      0.00000
    435       8.1216      0.00000
    436       8.1849      0.00000
    437       8.2939      0.00000
    438       8.3303      0.00000
    439       8.3678      0.00000
    440       8.3805      0.00000
    441       8.4126      0.00000
    442       8.4547      0.00000
    443       8.4871      0.00000
    444       8.5273      0.00000
    445       8.5406      0.00000
    446       8.5878      0.00000
    447       8.5954      0.00000
    448       8.6463      0.00000
    449       8.6555      0.00000
    450       8.6650      0.00000
    451       8.7193      0.00000
    452       8.7412      0.00000
    453       8.7695      0.00000
    454       8.7883      0.00000
    455       8.8061      0.00000
    456       8.8119      0.00000
    457       8.8596      0.00000
    458       8.8697      0.00000
    459       8.8724      0.00000
    460       8.9028      0.00000
    461       8.9229      0.00000
    462       8.9359      0.00000
    463       8.9459      0.00000
    464       8.9808      0.00000
    465       9.0045      0.00000
    466       9.0090      0.00000
    467       9.0251      0.00000
    468       9.0512      0.00000
    469       9.0713      0.00000
    470       9.0967      0.00000
    471       9.1270      0.00000
    472       9.1416      0.00000
    473       9.1469      0.00000
    474       9.1625      0.00000
    475       9.1795      0.00000
    476       9.1947      0.00000
    477       9.2044      0.00000
    478       9.2143      0.00000
    479       9.2270      0.00000
    480       9.2419      0.00000
    481       9.2673      0.00000
    482       9.2807      0.00000
    483       9.2845      0.00000
    484       9.3022      0.00000
    485       9.3120      0.00000
    486       9.3247      0.00000
    487       9.3308      0.00000
    488       9.3584      0.00000
    489       9.3760      0.00000
    490       9.4073      0.00000
    491       9.4146      0.00000
    492       9.4388      0.00000
    493       9.4433      0.00000
    494       9.4522      0.00000
    495       9.4802      0.00000
    496       9.4852      0.00000
    497       9.5002      0.00000
    498       9.5092      0.00000
    499       9.5316      0.00000
    500       9.5435      0.00000
    501       9.5558      0.00000
    502       9.5711      0.00000
    503       9.5951      0.00000
    504       9.5972      0.00000
    505       9.6026      0.00000
    506       9.6309      0.00000
    507       9.6572      0.00000
    508       9.6655      0.00000
    509       9.6784      0.00000
    510       9.7163      0.00000
    511       9.7217      0.00000
    512       9.7275      0.00000
    513       9.7399      0.00000
    514       9.7568      0.00000
    515       9.7642      0.00000
    516       9.7741      0.00000
    517       9.7934      0.00000
    518       9.8066      0.00000
    519       9.8189      0.00000
    520       9.8395      0.00000
    521       9.8646      0.00000
    522       9.8821      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4763      2.00000
      2     -36.4745      2.00000
      3     -36.4742      2.00000
      4     -36.4706      2.00000
      5     -36.3886      2.00000
      6     -36.2106      2.00000
      7     -36.1562      2.00000
      8     -36.1321      2.00000
      9     -36.0756      2.00000
     10     -36.0412      2.00000
     11     -36.0010      2.00000
     12     -35.9730      2.00000
     13     -35.9696      2.00000
     14     -35.9695      2.00000
     15     -35.8737      2.00000
     16     -35.8555      2.00000
     17     -35.8528      2.00000
     18     -35.8528      2.00000
     19     -35.7786      2.00000
     20     -35.7629      2.00000
     21     -35.6978      2.00000
     22     -35.6567      2.00000
     23     -35.6539      2.00000
     24     -35.6539      2.00000
     25     -35.4681      2.00000
     26     -35.4649      2.00000
     27     -35.4649      2.00000
     28     -35.0717      2.00000
     29     -35.0633      2.00000
     30     -35.0633      2.00000
     31     -18.7383      2.00000
     32     -18.6692      2.00000
     33     -18.6154      2.00000
     34     -18.5867      2.00000
     35     -18.5110      2.00000
     36     -18.4797      2.00000
     37     -18.4027      2.00000
     38     -18.3209      2.00000
     39     -18.2785      2.00000
     40     -18.2158      2.00000
     41     -18.1795      2.00000
     42     -18.1343      2.00000
     43     -18.1198      2.00000
     44     -18.1000      2.00000
     45     -18.0866      2.00000
     46     -18.0471      2.00000
     47     -17.9588      2.00000
     48     -17.8979      2.00000
     49     -17.8322      2.00000
     50     -17.8159      2.00000
     51     -17.7558      2.00000
     52     -17.6863      2.00000
     53     -17.6638      2.00000
     54     -17.6037      2.00000
     55     -17.5914      2.00000
     56     -17.5803      2.00000
     57     -17.5689      2.00000
     58     -17.5545      2.00000
     59     -17.5192      2.00000
     60     -17.5027      2.00000
     61     -17.4580      2.00000
     62     -17.4527      2.00000
     63     -17.4260      2.00000
     64     -17.4067      2.00000
     65     -17.3765      2.00000
     66     -17.3495      2.00000
     67     -17.3317      2.00000
     68     -17.3183      2.00000
     69     -17.3073      2.00000
     70     -17.2881      2.00000
     71     -17.2758      2.00000
     72     -17.2684      2.00000
     73     -17.2571      2.00000
     74     -17.2415      2.00000
     75     -17.2301      2.00000
     76     -17.2230      2.00000
     77     -17.1874      2.00000
     78     -17.1725      2.00000
     79     -17.1536      2.00000
     80     -17.1453      2.00000
     81     -17.1387      2.00000
     82     -17.1222      2.00000
     83     -17.1138      2.00000
     84     -17.0970      2.00000
     85     -17.0877      2.00000
     86     -17.0787      2.00000
     87     -17.0711      2.00000
     88     -17.0629      2.00000
     89     -17.0581      2.00000
     90     -17.0501      2.00000
     91     -17.0387      2.00000
     92     -17.0229      2.00000
     93     -17.0126      2.00000
     94     -17.0024      2.00000
     95     -16.9874      2.00000
     96     -16.9792      2.00000
     97     -16.9584      2.00000
     98     -16.9497      2.00000
     99     -16.9283      2.00000
    100     -16.9251      2.00000
    101     -16.9072      2.00000
    102     -16.8953      2.00000
    103     -16.8820      2.00000
    104     -16.8766      2.00000
    105     -16.8717      2.00000
    106     -16.8539      2.00000
    107     -16.8456      2.00000
    108     -16.8285      2.00000
    109     -16.8189      2.00000
    110     -16.8021      2.00000
    111     -16.7793      2.00000
    112     -16.7711      2.00000
    113     -16.7605      2.00000
    114     -16.7543      2.00000
    115     -16.7356      2.00000
    116     -16.7176      2.00000
    117     -16.7114      2.00000
    118     -16.7031      2.00000
    119     -16.6800      2.00000
    120     -16.6406      2.00000
    121     -16.6245      2.00000
    122     -16.5985      2.00000
    123     -16.5756      2.00000
    124     -16.5719      2.00000
    125     -16.5507      2.00000
    126     -16.5206      2.00000
    127     -16.4784      2.00000
    128     -16.4286      2.00000
    129     -16.4202      2.00000
    130     -16.3907      2.00000
    131     -16.2981      2.00000
    132     -16.2906      2.00000
    133     -16.2776      2.00000
    134     -16.2716      2.00000
    135     -16.2458      2.00000
    136     -16.1885      2.00000
    137     -16.0798      2.00000
    138     -16.0408      2.00000
    139     -15.8514      2.00000
    140     -15.8318      2.00000
    141     -15.7843      2.00000
    142     -15.7293      2.00000
    143     -15.6928      2.00000
    144     -15.6749      2.00000
    145     -15.6505      2.00000
    146     -15.6282      2.00000
    147     -15.5980      2.00000
    148     -15.5459      2.00000
    149     -15.5254      2.00000
    150     -15.5050      2.00000
    151     -15.4913      2.00000
    152     -15.4607      2.00000
    153     -15.4492      2.00000
    154     -15.4439      2.00000
    155     -15.4232      2.00000
    156     -15.4204      2.00000
    157     -15.4148      2.00000
    158     -15.3993      2.00000
    159     -15.3817      2.00000
    160     -15.3133      2.00000
    161     -15.2999      2.00000
    162     -15.2957      2.00000
    163     -15.2737      2.00000
    164     -15.2538      2.00000
    165     -15.2367      2.00000
    166     -15.2311      2.00000
    167     -15.2065      2.00000
    168     -15.1926      2.00000
    169     -15.1758      2.00000
    170     -15.1634      2.00000
    171     -15.1355      2.00000
    172     -15.1291      2.00000
    173     -15.1131      2.00000
    174     -15.1036      2.00000
    175     -15.0801      2.00000
    176     -15.0597      2.00000
    177     -15.0463      2.00000
    178     -15.0261      2.00000
    179     -15.0160      2.00000
    180     -15.0147      2.00000
    181     -14.9966      2.00000
    182     -14.9734      2.00000
    183     -14.9622      2.00000
    184     -14.9531      2.00000
    185     -14.9446      2.00000
    186     -14.9232      2.00000
    187     -14.9117      2.00000
    188     -14.8790      2.00000
    189     -14.8633      2.00000
    190     -14.8580      2.00000
    191     -14.8319      2.00000
    192     -14.8010      2.00000
    193     -14.7914      2.00000
    194     -14.7754      2.00000
    195     -14.6627      2.00000
    196     -13.8846      2.00000
    197     -10.8798      2.00000
    198      -5.5075      2.00000
    199      -5.4262      2.00000
    200      -5.3563      2.00000
    201      -5.3046      2.00000
    202      -5.2066      2.00000
    203      -5.1821      2.00000
    204      -5.1263      2.00000
    205      -5.0297      2.00000
    206      -5.0103      2.00000
    207      -4.9537      2.00000
    208      -4.8821      2.00000
    209      -4.8541      2.00000
    210      -4.8321      2.00000
    211      -4.7580      2.00000
    212      -4.7343      2.00000
    213      -4.7119      2.00000
    214      -4.6380      2.00000
    215      -4.5772      2.00000
    216      -3.6558      2.00000
    217      -3.5547      2.00000
    218      -3.3896      2.00000
    219      -3.3567      2.00000
    220      -3.3103      2.00000
    221      -3.2571      2.00000
    222      -3.2058      2.00000
    223      -3.1737      2.00000
    224      -3.1684      2.00000
    225      -3.1183      2.00000
    226      -3.1082      2.00000
    227      -3.0827      2.00000
    228      -3.0671      2.00000
    229      -3.0468      2.00000
    230      -3.0103      2.00000
    231      -3.0047      2.00000
    232      -2.9795      2.00000
    233      -2.9701      2.00000
    234      -2.9343      2.00000
    235      -2.9261      2.00000
    236      -2.8971      2.00000
    237      -2.8823      2.00000
    238      -2.8496      2.00000
    239      -2.8140      2.00000
    240      -2.8084      2.00000
    241      -2.7860      2.00000
    242      -2.7834      2.00000
    243      -2.7628      2.00000
    244      -2.7385      2.00000
    245      -2.7359      2.00000
    246      -2.7072      2.00000
    247      -2.6868      2.00000
    248      -2.6474      2.00000
    249      -2.6344      2.00000
    250      -2.6205      2.00000
    251      -2.6117      2.00000
    252      -2.5757      2.00000
    253      -2.5652      2.00000
    254      -2.5602      2.00000
    255      -2.5163      2.00000
    256      -2.4979      2.00000
    257      -2.4787      2.00000
    258      -2.4587      2.00000
    259      -2.4387      2.00000
    260      -2.4228      2.00000
    261      -2.4048      2.00000
    262      -2.3904      2.00000
    263      -2.3508      2.00000
    264      -2.2997      2.00000
    265      -2.2664      2.00000
    266      -2.2563      2.00000
    267      -2.2069      2.00000
    268      -2.2030      2.00000
    269      -2.1411      2.00000
    270      -2.1302      2.00000
    271      -2.1120      2.00000
    272      -1.9813      2.00000
    273      -1.5062      2.00000
    274      -1.3701      2.00000
    275      -1.2807      2.00000
    276      -1.2123      2.00000
    277      -1.1851      2.00000
    278      -1.1678      2.00000
    279      -1.1523      2.00000
    280      -1.0468      2.00000
    281      -1.0044      2.00000
    282      -0.9870      2.00000
    283      -0.9577      2.00000
    284      -0.9368      2.00000
    285      -0.9044      2.00000
    286      -0.8732      2.00000
    287      -0.8512      2.00000
    288      -0.8337      2.00000
    289      -0.8169      2.00000
    290      -0.8058      2.00000
    291      -0.7861      2.00000
    292      -0.7714      2.00000
    293      -0.7600      2.00000
    294      -0.7498      2.00000
    295      -0.7150      2.00000
    296      -0.6996      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6386      2.00000
    300      -0.6110      2.00000
    301      -0.5962      2.00000
    302      -0.5733      2.00000
    303      -0.5607      2.00000
    304      -0.5361      2.00000
    305      -0.5239      2.00000
    306      -0.5156      2.00000
    307      -0.4913      2.00000
    308      -0.4760      2.00000
    309      -0.4505      2.00000
    310      -0.4445      2.00000
    311      -0.4299      2.00000
    312      -0.4134      2.00000
    313      -0.4116      2.00000
    314      -0.3796      2.00000
    315      -0.3630      2.00000
    316      -0.3564      2.00000
    317      -0.3391      2.00000
    318      -0.3313      2.00000
    319      -0.3106      2.00000
    320      -0.3077      2.00000
    321      -0.2860      2.00000
    322      -0.2475      2.00000
    323      -0.2393      2.00000
    324      -0.2186      2.00000
    325      -0.2126      2.00000
    326      -0.1953      2.00000
    327      -0.1845      2.00000
    328      -0.1793      2.00000
    329      -0.1501      2.00000
    330      -0.1331      2.00000
    331      -0.1156      2.00000
    332      -0.0920      2.00000
    333      -0.0822      2.00000
    334      -0.0658      2.00000
    335      -0.0510      2.00000
    336      -0.0444      2.00000
    337      -0.0112      2.00000
    338       0.0009      2.00000
    339       0.0345      2.00000
    340       0.0512      2.00000
    341       0.0620      2.00000
    342       0.0932      2.00000
    343       0.1122      2.00000
    344       0.1399      2.00000
    345       0.1778      2.00000
    346       0.1836      2.00000
    347       0.2042      2.00000
    348       0.2230      2.00000
    349       0.2517      2.00000
    350       0.2878      2.00000
    351       0.3190      2.00000
    352       0.3317      2.00000
    353       0.3605      2.00000
    354       0.3886      2.00000
    355       0.4332      2.00000
    356       0.4503      2.00000
    357       0.4643      2.00000
    358       0.5000      2.00000
    359       0.5381      2.00000
    360       0.5975      2.00000
    361       0.6087      2.00000
    362       0.6293      2.00000
    363       0.6345      2.00000
    364       0.6826      2.00000
    365       0.6882      2.00000
    366       0.7250      2.00000
    367       0.7830      2.00000
    368       0.7971      2.00000
    369       0.8282      2.00000
    370       0.8767      2.00000
    371       0.9020      2.00000
    372       0.9460      2.00000
    373       0.9541      2.00000
    374       0.9585      2.00000
    375       0.9814      2.00000
    376       0.9904      2.00000
    377       1.0215      2.00000
    378       1.0337      2.00000
    379       1.0472      2.00000
    380       1.0740      2.00000
    381       1.1262      2.00000
    382       1.1347      2.00000
    383       1.1452      2.00000
    384       1.1557      2.00000
    385       1.1608      2.00000
    386       1.1854      2.00000
    387       1.1950      2.00000
    388       1.2042      2.00000
    389       1.2387      2.00000
    390       1.2612      2.00000
    391       1.2855      2.00000
    392       1.3021      2.00000
    393       1.3184      2.00000
    394       1.3384      2.00000
    395       1.3521      2.00000
    396       1.3678      2.00000
    397       1.3728      2.00000
    398       1.3974      2.00000
    399       1.4137      2.00000
    400       1.4176      2.00000
    401       1.4335      2.00000
    402       1.4506      2.00000
    403       1.4656      2.00000
    404       1.4790      2.00000
    405       1.4835      2.00000
    406       1.5155      2.00000
    407       1.5472      2.00000
    408       1.5610      2.00000
    409       1.5809      2.00000
    410       1.5913      2.00000
    411       1.6107      2.00000
    412       1.6295      2.00000
    413       1.6401      2.00000
    414       1.6608      2.00000
    415       1.7032      2.00000
    416       1.7180      2.00000
    417       1.7274      2.00000
    418       1.7554      2.00000
    419       1.7769      2.00000
    420       1.7800      2.00000
    421       1.8400      2.00000
    422       1.8958      2.00000
    423       1.9498      2.00000
    424       1.9713      2.00000
    425       2.0110      2.00000
    426       2.8734      2.00000
    427       2.9287      2.00000
    428       3.0570      2.00000
    429       6.5102      0.00000
    430       7.7060      0.00000
    431       7.7767      0.00000
    432       7.8784      0.00000
    433       7.9820      0.00000
    434       8.1072      0.00000
    435       8.1216      0.00000
    436       8.1849      0.00000
    437       8.2939      0.00000
    438       8.3303      0.00000
    439       8.3678      0.00000
    440       8.3805      0.00000
    441       8.4126      0.00000
    442       8.4547      0.00000
    443       8.4871      0.00000
    444       8.5273      0.00000
    445       8.5406      0.00000
    446       8.5878      0.00000
    447       8.5954      0.00000
    448       8.6463      0.00000
    449       8.6555      0.00000
    450       8.6650      0.00000
    451       8.7193      0.00000
    452       8.7412      0.00000
    453       8.7695      0.00000
    454       8.7883      0.00000
    455       8.8061      0.00000
    456       8.8119      0.00000
    457       8.8596      0.00000
    458       8.8697      0.00000
    459       8.8724      0.00000
    460       8.9028      0.00000
    461       8.9229      0.00000
    462       8.9359      0.00000
    463       8.9459      0.00000
    464       8.9808      0.00000
    465       9.0045      0.00000
    466       9.0090      0.00000
    467       9.0251      0.00000
    468       9.0512      0.00000
    469       9.0713      0.00000
    470       9.0967      0.00000
    471       9.1270      0.00000
    472       9.1416      0.00000
    473       9.1469      0.00000
    474       9.1625      0.00000
    475       9.1795      0.00000
    476       9.1947      0.00000
    477       9.2044      0.00000
    478       9.2143      0.00000
    479       9.2270      0.00000
    480       9.2419      0.00000
    481       9.2673      0.00000
    482       9.2807      0.00000
    483       9.2845      0.00000
    484       9.3022      0.00000
    485       9.3120      0.00000
    486       9.3247      0.00000
    487       9.3308      0.00000
    488       9.3584      0.00000
    489       9.3760      0.00000
    490       9.4073      0.00000
    491       9.4146      0.00000
    492       9.4388      0.00000
    493       9.4433      0.00000
    494       9.4522      0.00000
    495       9.4802      0.00000
    496       9.4852      0.00000
    497       9.5002      0.00000
    498       9.5092      0.00000
    499       9.5316      0.00000
    500       9.5435      0.00000
    501       9.5558      0.00000
    502       9.5711      0.00000
    503       9.5951      0.00000
    504       9.5972      0.00000
    505       9.6026      0.00000
    506       9.6309      0.00000
    507       9.6572      0.00000
    508       9.6655      0.00000
    509       9.6784      0.00000
    510       9.7163      0.00000
    511       9.7217      0.00000
    512       9.7275      0.00000
    513       9.7399      0.00000
    514       9.7568      0.00000
    515       9.7642      0.00000
    516       9.7741      0.00000
    517       9.7933      0.00000
    518       9.8066      0.00000
    519       9.8192      0.00000
    520       9.8393      0.00000
    521       9.8763      0.00000
    522       9.8853      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
 12.370 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.371  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.559   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.335
 -0.030   0.038  10.298  -0.035  -0.026 -12.239   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.380  -0.093
  0.052  -0.067  -0.026   0.069  10.335   0.035  -0.093 -12.289
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.263  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.263  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.05
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.27: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16534.52556-16534.52328-15384.05010     0.00261    -0.00428    -0.00128
  Hartree  5746.91506  5746.91671  6352.24518     0.00195    -0.00198    -0.00015
  E(xc)   -4016.80790 -4016.80803 -4012.49307    -0.00012    -0.00001    -0.00000
  Local   -2325.96175 -2325.96877 -4042.41932    -0.00725     0.00605     0.00139
  n-local -2152.95666 -2152.95626 -2165.11910     0.00123    -0.00007    -0.00006
  augment  1155.40086  1155.40306  1157.98350     0.00107     0.00002     0.00001
  Kinetic 14970.12030 14970.11974 14933.03637    -0.00056     0.00029     0.00015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.74922   -42.75039   -45.75010    -0.00106     0.00002     0.00006
  in kB     -41.80331   -41.80445   -44.73779    -0.00104     0.00002     0.00005
  external pressure =      -42.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.936E+02 0.278E+01 0.110E+03   -.111E+03 0.695E+01 -.136E+03   0.170E+02 -.973E+01 0.264E+02   -.224E-03 -.495E-04 -.270E-03
   0.826E+02 0.598E+01 0.627E+02   -.999E+02 0.359E+01 -.904E+02   0.172E+02 -.957E+01 0.277E+02   -.305E-03 -.566E-04 0.459E-03
   0.133E+03 0.183E+02 0.135E+03   -.150E+03 -.845E+01 -.161E+03   0.175E+02 -.990E+01 0.263E+02   -.339E-03 -.147E-03 -.259E-03
   -.744E+02 0.252E+01 -.139E+03   0.902E+02 -.131E+02 0.167E+03   -.159E+02 0.106E+02 -.281E+02   0.234E-03 0.671E-04 0.572E-03
   -.152E+03 -.810E+01 -.694E+02   0.169E+03 -.195E+01 0.966E+02   -.174E+02 0.101E+02 -.272E+02   0.293E-03 -.521E-05 -.403E-03
   -.892E+02 -.304E+01 -.886E+02   0.106E+03 -.722E+01 0.116E+03   -.168E+02 0.103E+02 -.278E+02   0.258E-03 0.377E-04 -.102E-04
   -.492E+02 0.797E+02 0.110E+03   0.493E+02 -.993E+02 -.136E+03   -.653E-01 0.196E+02 0.264E+02   0.154E-03 -.169E-03 -.270E-03
   -.465E+02 0.686E+02 0.627E+02   0.468E+02 -.883E+02 -.904E+02   -.328E+00 0.197E+02 0.277E+02   0.204E-03 -.237E-03 0.460E-03
   -.822E+02 0.106E+03 0.135E+03   0.823E+02 -.126E+03 -.161E+03   -.163E+00 0.201E+02 0.263E+02   0.297E-03 -.220E-03 -.259E-03
   0.350E+02 -.657E+02 -.139E+03   -.338E+02 0.847E+02 0.167E+03   -.125E+01 -.190E+02 -.281E+02   -.176E-03 0.175E-03 0.569E-03
   0.829E+02 -.127E+03 -.694E+02   -.829E+02 0.147E+03 0.966E+02   0.691E-02 -.201E+02 -.272E+02   -.142E-03 0.258E-03 -.403E-03
   0.472E+02 -.757E+02 -.886E+02   -.467E+02 0.954E+02 0.116E+03   -.486E+00 -.197E+02 -.278E+02   -.161E-03 0.206E-03 -.938E-05
   -.444E+02 -.825E+02 0.110E+03   0.613E+02 0.923E+02 -.136E+03   -.169E+02 -.984E+01 0.264E+02   0.690E-04 0.218E-03 -.270E-03
   -.361E+02 -.746E+02 0.627E+02   0.530E+02 0.847E+02 -.904E+02   -.169E+02 -.101E+02 0.277E+02   0.101E-03 0.295E-03 0.461E-03
   -.504E+02 -.124E+03 0.135E+03   0.677E+02 0.134E+03 -.161E+03   -.173E+02 -.102E+02 0.263E+02   0.429E-04 0.368E-03 -.260E-03
   0.394E+02 0.632E+02 -.139E+03   -.565E+02 -.716E+02 0.167E+03   0.171E+02 0.843E+01 -.281E+02   -.639E-04 -.238E-03 0.569E-03
   0.689E+02 0.135E+03 -.694E+02   -.863E+02 -.146E+03 0.966E+02   0.174E+02 0.101E+02 -.272E+02   -.152E-03 -.252E-03 -.404E-03
   0.419E+02 0.787E+02 -.886E+02   -.592E+02 -.882E+02 0.116E+03   0.173E+02 0.942E+01 -.278E+02   -.978E-04 -.243E-03 -.925E-05
   -.941E+02 -.357E+01 0.900E+02   0.112E+03 -.583E+01 -.116E+03   -.176E+02 0.940E+01 0.263E+02   0.838E-04 -.365E-04 -.351E-03
   -.151E+03 -.153E+02 0.743E+02   0.170E+03 0.686E+01 -.103E+03   -.190E+02 0.846E+01 0.287E+02   0.195E-03 -.151E-03 -.203E-03
   -.932E+02 -.129E+01 0.132E+03   0.110E+03 -.843E+01 -.158E+03   -.170E+02 0.972E+01 0.265E+02   0.308E-03 0.436E-04 0.570E-04
   0.882E+02 0.301E+01 -.109E+03   -.105E+03 0.712E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   -.130E-03 -.135E-04 -.297E-03
   0.124E+03 0.128E+02 -.133E+03   -.141E+03 -.221E+01 0.158E+03   0.168E+02 -.106E+02 -.249E+02   -.210E-03 -.192E-03 0.982E-04
   0.927E+02 0.723E+01 -.671E+02   -.110E+03 0.267E+01 0.949E+02   0.170E+02 -.990E+01 -.279E+02   -.419E-03 -.108E-03 0.256E-03
   0.502E+02 -.797E+02 0.900E+02   -.508E+02 0.996E+02 -.116E+03   0.638E+00 -.199E+02 0.263E+02   -.790E-05 0.861E-04 -.352E-03
   0.889E+02 -.123E+03 0.743E+02   -.911E+02 0.144E+03 -.103E+03   0.215E+01 -.206E+02 0.287E+02   0.343E-04 0.245E-03 -.202E-03
   0.477E+02 -.801E+02 0.132E+03   -.478E+02 0.997E+02 -.158E+03   0.105E+00 -.196E+02 0.265E+02   -.189E-03 0.246E-03 0.565E-04
   -.467E+02 0.748E+02 -.109E+03   0.463E+02 -.945E+02 0.137E+03   0.344E+00 0.197E+02 -.280E+02   0.784E-04 -.106E-03 -.295E-03
   -.731E+02 0.101E+03 -.133E+03   0.724E+02 -.121E+03 0.158E+03   0.725E+00 0.199E+02 -.249E+02   0.272E-03 -.854E-04 0.100E-03
   -.526E+02 0.766E+02 -.671E+02   0.525E+02 -.963E+02 0.949E+02   0.942E-01 0.196E+02 -.279E+02   0.303E-03 -.309E-03 0.255E-03
   0.440E+02 0.833E+02 0.900E+02   -.609E+02 -.938E+02 -.116E+03   0.169E+02 0.105E+02 0.263E+02   -.726E-04 -.512E-04 -.352E-03
   0.624E+02 0.139E+03 0.743E+02   -.792E+02 -.151E+03 -.103E+03   0.168E+02 0.122E+02 0.287E+02   -.229E-03 -.924E-04 -.202E-03
   0.455E+02 0.813E+02 0.132E+03   -.624E+02 -.913E+02 -.158E+03   0.169E+02 0.990E+01 0.265E+02   -.118E-03 -.289E-03 0.566E-04
   -.415E+02 -.779E+02 -.109E+03   0.587E+02 0.874E+02 0.137E+03   -.172E+02 -.953E+01 -.280E+02   0.522E-04 0.121E-03 -.295E-03
   -.510E+02 -.114E+03 -.133E+03   0.686E+02 0.123E+03 0.158E+03   -.176E+02 -.931E+01 -.249E+02   -.623E-04 0.277E-03 0.998E-04
   -.401E+02 -.839E+02 -.671E+02   0.571E+02 0.936E+02 0.949E+02   -.170E+02 -.973E+01 -.279E+02   0.115E-03 0.417E-03 0.255E-03
   -.631E+02 -.244E+02 0.357E+01   0.888E+02 0.436E+02 -.355E+01   -.257E+02 -.193E+02 -.136E-01   0.834E-05 -.784E-04 -.342E-03
   -.681E+02 -.162E+02 -.428E+02   0.943E+02 0.348E+02 0.426E+02   -.262E+02 -.186E+02 0.220E+00   0.280E-04 -.721E-04 0.474E-03
   -.672E+02 -.189E+02 0.376E+02   0.931E+02 0.381E+02 -.375E+02   -.259E+02 -.192E+02 -.723E-01   -.295E-04 -.174E-03 -.100E-03
   0.631E+02 0.230E+02 -.171E+02   -.890E+02 -.420E+02 0.173E+02   0.258E+02 0.190E+02 -.243E+00   0.291E-04 0.146E-03 0.131E-03
   0.550E+02 0.135E+02 -.656E+00   -.789E+02 -.350E+02 0.521E+00   0.239E+02 0.214E+02 0.137E+00   0.170E-03 0.332E-03 -.216E-03
   0.634E+02 0.247E+02 0.201E+02   -.891E+02 -.440E+02 -.199E+02   0.257E+02 0.193E+02 -.244E+00   0.156E-05 0.177E-03 0.762E-04
   0.526E+02 -.425E+02 0.356E+01   -.822E+02 0.551E+02 -.355E+01   0.295E+02 -.126E+02 -.136E-01   0.628E-04 0.451E-04 -.342E-03
   0.481E+02 -.509E+02 -.428E+02   -.773E+02 0.643E+02 0.426E+02   0.292E+02 -.134E+02 0.220E+00   0.477E-04 0.593E-04 0.473E-03
   0.499E+02 -.487E+02 0.376E+02   -.795E+02 0.616E+02 -.375E+02   0.295E+02 -.128E+02 -.723E-01   0.165E-03 0.606E-04 -.100E-03
   -.515E+02 0.432E+02 -.171E+02   0.808E+02 -.560E+02 0.173E+02   -.294E+02 0.129E+02 -.243E+00   -.142E-03 -.503E-04 0.134E-03
   -.392E+02 0.408E+02 -.656E+00   0.697E+02 -.508E+02 0.520E+00   -.305E+02 0.100E+02 0.137E+00   -.373E-03 -.189E-04 -.216E-03
   -.531E+02 0.426E+02 0.201E+02   0.827E+02 -.552E+02 -.199E+02   -.296E+02 0.126E+02 -.244E+00   -.154E-03 -.885E-04 0.763E-04
   0.105E+02 0.668E+02 0.356E+01   -.660E+01 -.987E+02 -.355E+01   -.387E+01 0.319E+02 -.136E-01   -.718E-04 0.324E-04 -.343E-03
   0.200E+02 0.671E+02 -.428E+02   -.170E+02 -.991E+02 0.426E+02   -.296E+01 0.320E+02 0.220E+00   -.769E-04 0.133E-04 0.474E-03
   0.172E+02 0.676E+02 0.376E+02   -.136E+02 -.996E+02 -.375E+02   -.368E+01 0.320E+02 -.723E-01   -.135E-03 0.112E-03 -.100E-03
   -.117E+02 -.662E+02 -.171E+02   0.812E+01 0.980E+02 0.173E+02   0.355E+01 -.319E+02 -.243E+00   0.113E-03 -.988E-04 0.132E-03
   -.158E+02 -.544E+02 -.656E+00   0.917E+01 0.858E+02 0.520E+00   0.660E+01 -.314E+02 0.137E+00   0.202E-03 -.313E-03 -.216E-03
   -.104E+02 -.673E+02 0.201E+02   0.648E+01 0.992E+02 -.199E+02   0.388E+01 -.319E+02 -.244E+00   0.153E-03 -.890E-04 0.759E-04
   -.856E+02 0.116E+02 0.441E+01   0.114E+03 0.324E+01 -.463E+01   -.284E+02 -.149E+02 0.225E+00   -.208E-04 -.928E-04 -.295E-03
   -.103E+03 0.319E+02 -.379E+02   0.133E+03 -.174E+02 0.375E+02   -.301E+02 -.145E+02 0.426E+00   0.285E-06 -.138E-03 0.205E-03
   -.896E+02 0.188E+02 0.328E+02   0.118E+03 -.377E+01 -.328E+02   -.285E+02 -.150E+02 0.164E-01   -.104E-03 -.190E-03 0.397E-04
   0.872E+02 -.135E+02 -.141E+02   -.116E+03 -.115E+01 0.131E+02   0.287E+02 0.146E+02 0.101E+01   0.123E-03 0.146E-03 0.171E-03
   0.710E+02 0.847E+01 0.108E+01   -.970E+02 -.245E+02 -.175E+01   0.260E+02 0.160E+02 0.661E+00   -.469E-04 -.184E-03 -.202E-03
   0.851E+02 -.107E+02 0.241E+02   -.113E+03 -.422E+01 -.244E+02   0.283E+02 0.149E+02 0.320E+00   0.408E-04 0.108E-03 0.125E-03
   0.327E+02 -.799E+02 0.441E+01   -.598E+02 0.970E+02 -.463E+01   0.270E+02 -.171E+02 0.225E+00   0.917E-04 0.280E-04 -.295E-03
   0.237E+02 -.105E+03 -.379E+02   -.513E+02 0.124E+03 0.375E+02   0.276E+02 -.189E+02 0.426E+00   0.121E-03 0.660E-04 0.204E-03
   0.286E+02 -.870E+02 0.328E+02   -.558E+02 0.104E+03 -.328E+02   0.273E+02 -.172E+02 0.164E-01   0.218E-03 0.307E-05 0.394E-04
   -.319E+02 0.822E+02 -.141E+02   0.589E+02 -.998E+02 0.131E+02   -.270E+02 0.176E+02 0.101E+01   -.186E-03 0.299E-04 0.175E-03
   -.428E+02 0.572E+02 0.108E+01   0.697E+02 -.718E+02 -.174E+01   -.269E+02 0.145E+02 0.661E+00   0.184E-03 0.514E-04 -.201E-03
   -.333E+02 0.791E+02 0.241E+02   0.604E+02 -.962E+02 -.244E+02   -.271E+02 0.171E+02 0.320E+00   -.113E-03 -.189E-04 0.126E-03
   0.528E+02 0.683E+02 0.441E+01   -.541E+02 -.100E+03 -.463E+01   0.131E+01 0.320E+02 0.225E+00   -.707E-04 0.639E-04 -.295E-03
   0.789E+02 0.729E+02 -.379E+02   -.814E+02 -.106E+03 0.375E+02   0.253E+01 0.333E+02 0.426E+00   -.119E-03 0.674E-04 0.206E-03
   0.611E+02 0.682E+02 0.328E+02   -.623E+02 -.100E+03 -.328E+02   0.128E+01 0.322E+02 0.164E-01   -.113E-03 0.185E-03 0.388E-04
   -.552E+02 -.687E+02 -.141E+02   0.569E+02 0.101E+03 0.131E+02   -.171E+01 -.322E+02 0.101E+01   0.665E-04 -.179E-03 0.178E-03
   -.282E+02 -.657E+02 0.108E+01   0.273E+02 0.963E+02 -.175E+01   0.864E+00 -.306E+02 0.661E+00   -.137E-03 0.132E-03 -.202E-03
   -.519E+02 -.684E+02 0.241E+02   0.531E+02 0.100E+03 -.244E+02   -.124E+01 -.320E+02 0.320E+00   0.726E-04 -.899E-04 0.125E-03
   0.619E-04 -.391E-03 0.365E+02   -.138E-03 0.398E-03 -.692E+02   0.768E-04 -.882E-05 0.327E+02   0.574E-07 0.145E-05 -.386E-03
   0.160E-03 -.161E-03 -.946E+02   -.164E-03 0.177E-03 0.950E+02   0.453E-05 -.156E-04 -.385E+00   0.660E-06 0.174E-05 0.904E-03
   -.162E-05 -.396E-03 0.106E+03   -.322E-04 0.384E-03 -.139E+03   0.298E-04 0.131E-04 0.326E+02   0.402E-06 0.349E-06 -.126E-04
   0.323E-03 0.469E-03 0.301E+02   -.331E-03 -.489E-03 -.573E+02   0.742E-05 0.151E-04 0.272E+02   -.355E-06 0.123E-05 0.387E-03
   0.309E-03 0.130E-03 0.515E+02   -.351E-03 -.693E-04 -.843E+02   0.398E-04 -.601E-04 0.327E+02   0.615E-06 0.101E-05 0.207E-05
   0.107E+03 0.481E+02 0.181E+02   -.105E+03 -.489E+02 -.175E+02   -.194E+01 0.773E+00 -.603E+00   -.152E-03 -.121E-03 -.566E-03
   0.105E+03 0.262E+02 -.127E+03   -.105E+03 -.295E+02 0.126E+03   -.270E+00 0.337E+01 0.126E+01   -.388E-03 -.461E-03 0.704E-03
   0.127E+03 0.676E+02 0.100E+03   -.126E+03 -.686E+02 -.995E+02   -.179E+01 0.947E+00 -.611E+00   -.418E-03 -.709E-03 0.117E-03
   -.103E+03 -.393E+02 -.139E+02   0.102E+03 0.405E+02 0.144E+02   0.185E+01 -.113E+01 -.465E+00   0.503E-04 0.190E-03 0.455E-03
   -.152E+03 -.191E+03 -.197E+02   0.149E+03 0.188E+03 0.188E+02   0.318E+01 0.223E+01 0.893E+00   -.158E-03 0.475E-03 -.179E-03
   -.107E+03 -.491E+02 0.477E+02   0.105E+03 0.498E+02 -.471E+02   0.200E+01 -.698E+00 -.585E+00   0.291E-03 0.468E-03 -.507E-04
   -.951E+02 0.685E+02 0.181E+02   0.948E+02 -.664E+02 -.175E+02   0.303E+00 -.207E+01 -.603E+00   0.180E-03 -.686E-04 -.563E-03
   -.753E+02 0.782E+02 -.127E+03   0.781E+02 -.763E+02 0.126E+03   -.278E+01 -.192E+01 0.126E+01   0.593E-03 -.106E-03 0.703E-03
   -.122E+03 0.765E+02 0.100E+03   0.122E+03 -.745E+02 -.995E+02   0.759E-01 -.203E+01 -.611E+00   0.824E-03 -.411E-05 0.115E-03
   0.858E+02 -.699E+02 -.139E+02   -.858E+02 0.677E+02 0.144E+02   0.588E-01 0.217E+01 -.465E+00   -.195E-03 -.454E-04 0.462E-03
   0.241E+03 -.363E+02 -.197E+02   -.237E+03 0.346E+02 0.188E+02   -.352E+01 0.164E+01 0.893E+00   -.334E-03 -.374E-03 -.182E-03
   0.960E+02 -.681E+02 0.477E+02   -.956E+02 0.661E+02 -.471E+02   -.398E+00 0.208E+01 -.585E+00   -.549E-03 0.195E-04 -.504E-04
   -.117E+02 -.117E+03 0.181E+02   0.101E+02 0.115E+03 -.175E+02   0.164E+01 0.130E+01 -.603E+00   -.279E-04 0.192E-03 -.566E-03
   -.300E+02 -.104E+03 -.127E+03   0.270E+02 0.106E+03 0.126E+03   0.305E+01 -.145E+01 0.126E+01   -.200E-03 0.572E-03 0.706E-03
   -.516E+01 -.144E+03 0.100E+03   0.344E+01 0.143E+03 -.995E+02   0.172E+01 0.108E+01 -.611E+00   -.408E-03 0.717E-03 0.116E-03
   0.176E+02 0.109E+03 -.139E+02   -.157E+02 -.108E+03 0.144E+02   -.191E+01 -.103E+01 -.465E+00   0.138E-03 -.140E-03 0.456E-03
   -.891E+02 0.227E+03 -.197E+02   0.887E+02 -.223E+03 0.188E+02   0.339E+00 -.387E+01 0.893E+00   0.492E-03 -.101E-03 -.182E-03
   0.110E+02 0.117E+03 0.477E+02   -.942E+01 -.116E+03 -.471E+02   -.161E+01 -.139E+01 -.585E+00   0.261E-03 -.485E-03 -.505E-04
   0.260E-03 0.477E-03 -.108E+03   -.262E-03 -.451E-03 0.108E+03   -.257E-05 -.168E-04 -.312E+00   -.174E-06 -.207E-05 0.111E-02
   0.574E-03 0.760E-03 0.653E+01   -.542E-03 -.752E-03 -.574E+01   -.249E-04 -.304E-05 -.786E+00   -.719E-06 -.122E-05 -.100E-02
   0.891E-03 0.564E-03 -.213E+02   -.876E-03 -.560E-03 0.220E+02   -.143E-04 0.655E-06 -.697E+00   -.210E-05 0.135E-06 -.396E-04
   -.106E-03 -.328E-03 0.472E+01   0.921E-04 0.341E-03 -.515E+01   0.123E-04 -.381E-05 0.429E+00   -.232E-05 -.547E-05 0.975E-03
   -.160E-03 0.272E-03 0.972E+02   0.163E-03 -.264E-03 -.966E+02   0.420E-06 -.349E-05 -.638E+00   -.214E-06 -.149E-05 -.439E-03
   -.436E-03 -.299E-03 0.810E+02   0.436E-03 0.302E-03 -.806E+02   0.263E-06 -.293E-05 -.412E+00   -.134E-06 -.190E-05 -.244E-03
   -.603E-03 -.466E-03 -.544E+02   0.581E-03 0.481E-03 0.550E+02   0.193E-04 -.127E-04 -.634E+00   -.377E-06 -.126E-05 -.488E-03
   0.977E-03 0.876E-03 -.135E+03   -.944E-03 -.864E-03 0.133E+03   -.305E-04 -.631E-05 0.204E+01   -.229E-06 -.349E-05 -.114E-03
   -.602E-03 0.421E-03 0.314E+01   0.588E-03 -.395E-03 -.241E+01   0.145E-04 -.214E-04 -.736E+00   0.250E-06 -.275E-05 0.430E-03
   0.683E-03 0.683E-05 0.483E+02   -.677E-03 -.552E-05 -.479E+02   -.480E-05 0.868E-05 -.400E+00   -.882E-06 -.325E-05 -.919E-03
   -.360E-03 -.136E-02 -.375E+02   0.371E-03 0.134E-02 0.353E+02   -.919E-05 0.181E-04 0.225E+01   0.138E-05 -.476E-06 0.375E-03
   0.197E-03 0.137E-02 0.111E+03   -.194E-03 -.136E-02 -.111E+03   -.209E-05 -.134E-04 -.248E+00   -.100E-05 -.704E-07 0.101E-03
   0.972E+01 0.407E+02 0.353E+01   -.108E+02 -.400E+02 -.306E+01   0.111E+01 -.755E+00 -.472E+00   -.304E-03 0.605E-05 -.282E-03
   0.132E+02 0.501E+02 -.344E+02   -.135E+02 -.493E+02 0.338E+02   0.250E+00 -.744E+00 0.597E+00   -.314E-03 -.876E-04 0.111E-03
   0.170E+02 0.466E+02 0.305E+02   -.180E+02 -.459E+02 -.302E+02   0.963E+00 -.752E+00 -.291E+00   -.638E-03 -.160E-04 0.637E-04
   -.814E+01 -.412E+02 -.145E+02   0.912E+01 0.403E+02 0.148E+02   -.974E+00 0.817E+00 -.376E+00   0.523E-03 -.341E-04 0.116E-03
   -.395E+02 -.293E+02 0.286E+00   0.418E+02 0.286E+02 -.593E+00   -.237E+01 0.716E+00 0.307E+00   0.152E-03 -.452E-03 -.335E-03
   -.999E+01 -.408E+02 0.196E+02   0.111E+02 0.400E+02 -.192E+02   -.109E+01 0.778E+00 -.422E+00   0.440E-03 -.319E-04 0.735E-04
   -.401E+02 -.119E+02 0.353E+01   0.400E+02 0.106E+02 -.306E+01   0.986E-01 0.134E+01 -.472E+00   0.148E-03 -.266E-03 -.281E-03
   -.500E+02 -.136E+02 -.344E+02   0.495E+02 0.130E+02 0.338E+02   0.519E+00 0.589E+00 0.597E+00   0.237E-03 -.228E-03 0.112E-03
   -.489E+02 -.857E+01 0.305E+02   0.487E+02 0.736E+01 -.302E+02   0.170E+00 0.121E+01 -.291E+00   0.334E-03 -.546E-03 0.626E-04
   0.397E+02 0.135E+02 -.145E+02   -.395E+02 -.123E+02 0.148E+02   -.220E+00 -.125E+01 -.376E+00   -.226E-03 0.465E-03 0.119E-03
   0.451E+02 -.195E+02 0.285E+00   -.457E+02 0.219E+02 -.592E+00   0.562E+00 -.241E+01 0.307E+00   0.317E-03 0.359E-03 -.335E-03
   0.403E+02 0.117E+02 0.196E+02   -.402E+02 -.104E+02 -.192E+02   -.129E+00 -.133E+01 -.422E+00   -.190E-03 0.399E-03 0.738E-04
   0.304E+02 -.288E+02 0.353E+01   -.292E+02 0.294E+02 -.306E+01   -.121E+01 -.584E+00 -.472E+00   0.157E-03 0.259E-03 -.280E-03
   0.367E+02 -.365E+02 -.344E+02   -.360E+02 0.363E+02 0.338E+02   -.769E+00 0.155E+00 0.597E+00   0.751E-04 0.315E-03 0.114E-03
   0.319E+02 -.381E+02 0.305E+02   -.307E+02 0.385E+02 -.302E+02   -.113E+01 -.458E+00 -.291E+00   0.306E-03 0.560E-03 0.611E-04
   -.316E+02 0.276E+02 -.145E+02   0.304E+02 -.281E+02 0.148E+02   0.119E+01 0.435E+00 -.376E+00   -.290E-03 -.431E-03 0.119E-03
   -.566E+01 0.488E+02 0.285E+00   0.385E+01 -.505E+02 -.592E+00   0.180E+01 0.169E+01 0.307E+00   -.469E-03 0.947E-04 -.334E-03
   -.303E+02 0.290E+02 0.196E+02   0.291E+02 -.296E+02 -.192E+02   0.122E+01 0.555E+00 -.422E+00   -.249E-03 -.367E-03 0.737E-04
   0.194E-04 0.209E-04 -.628E+02   -.179E-04 -.225E-04 0.697E+02   -.192E-05 -.115E-05 -.691E+01   -.432E-07 0.176E-06 0.100E-03
   -.346E-04 0.107E-03 -.728E+02   0.420E-04 -.125E-03 0.807E+02   -.816E-05 0.176E-04 -.785E+01   0.111E-06 0.188E-06 -.516E-04
   -.759E-04 -.629E-04 -.759E+02   0.919E-04 0.670E-04 0.837E+02   -.175E-04 -.443E-05 -.783E+01   -.257E-07 0.229E-06 -.204E-04
   -.642E-05 -.627E-04 -.650E+02   0.109E-04 0.633E-04 0.729E+02   -.474E-05 -.104E-05 -.787E+01   0.226E-07 0.815E-07 -.283E-04
 -----------------------------------------------------------------------------------------------
   -.298E-03 0.193E-03 -.932E+02   -.851E-13 0.302E-12 0.568E-13   0.239E-03 -.557E-04 0.932E+02   0.954E-06 -.696E-05 0.497E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85327      0.69424      0.41725        -0.000058      0.000218     -0.000422
      2.96939      0.68554      7.31906         0.005740      0.002972     -0.001431
      2.90113      0.69986     14.23376        -0.001780     -0.001833      0.000380
      1.85092      7.53730      6.37954        -0.004487     -0.002098      0.001343
      2.07863      7.58810     13.29003        -0.004409     -0.002765      0.003089
      1.89099      7.55845     20.19952        -0.000570     -0.001246      0.000033
      7.52429      2.12388      0.41725        -0.000157     -0.000162     -0.000425
      7.47377      2.22879      7.31906        -0.005434      0.003480     -0.001430
      7.49550      2.16251     14.23376         0.002483     -0.000624      0.000382
     -2.67688      6.10671      6.37954         0.004065     -0.002826      0.001366
     -2.83473      6.27851     13.29003         0.004602     -0.002442      0.003081
     -2.71524      6.13084     20.19952         0.001361      0.000132      0.000038
      3.95068      5.45429      0.41725         0.000221     -0.000055     -0.000437
      3.88508      5.35808      7.31906        -0.000311     -0.006465     -0.001408
      3.93162      5.41003     14.23376        -0.000700      0.002458      0.000386
      0.82595      2.90081      6.37954         0.000415      0.004929      0.001352
      0.75609      2.67820     13.29003        -0.000188      0.005189      0.003097
      0.82424      2.85553     20.19952        -0.000796      0.001124      0.000026
      1.93603      7.59158      3.87679         0.003763      0.002913      0.001866
      2.14093      7.62835     10.82727         0.006332      0.003197      0.003454
      1.92734      7.58027     17.69706         0.001843      0.001116      0.000484
      2.88143      0.70924      2.92110        -0.001046      0.000558     -0.001258
      2.99537      0.71856      9.83954        -0.007205     -0.003764     -0.001795
      2.91142      0.70031     16.74036         0.001382      0.001476     -0.000089
     -2.76645      6.15327      3.87679        -0.004408      0.001813      0.001853
     -2.90072      6.31233     10.82727        -0.005938      0.003898      0.003443
     -2.75230      6.15140     17.69706        -0.001888      0.001032      0.000479
      7.49723      2.14078      2.92110         0.000046     -0.001189     -0.001259
      7.43217      2.23480      9.83954         0.006871     -0.004364     -0.001791
      7.48997      2.17120     16.74036        -0.001960      0.000462     -0.000086
      0.83041      2.79996      3.87679         0.000632     -0.004719      0.001851
      0.75979      2.60416     10.82726        -0.000395     -0.007088      0.003457
      0.82496      2.81314     17.69706         0.000051     -0.002148      0.000489
      3.94958      5.42240      2.92110         0.000992      0.000624     -0.001271
      3.90068      5.31905      9.83954         0.000347      0.008132     -0.001800
      3.92686      5.40089     16.74036         0.000582     -0.001928     -0.000087
     -0.84646      4.02780      1.65941         0.000238     -0.000301     -0.000357
     -0.89462      4.09851      8.60137         0.001078     -0.001019     -0.001116
     -0.86324      4.05738     15.47337        -0.001388      0.001385      0.000710
      5.62644      4.24312      5.12138         0.001639     -0.001242      0.001788
      5.57579      4.31316     12.05582        -0.000148     -0.000130      0.001504
      5.62182      4.24618     18.94313         0.001212     -0.000631     -0.000012
      1.71113      5.52545      1.65941         0.000158      0.000338     -0.000353
      1.67397      5.44839      8.60137         0.000344      0.001455     -0.001118
      1.69391      5.49614     15.47337        -0.000503     -0.001901      0.000712
      3.06429      2.75108      5.12138         0.000229      0.002055      0.001786
      3.02895      2.67220     12.05582         0.000211     -0.000082      0.001508
      3.06395      2.74555     18.94313        -0.000053      0.001361     -0.000012
     -0.86467      6.99157      1.65941        -0.000382     -0.000045     -0.000358
     -0.77936      6.99791      8.60137        -0.001424     -0.000419     -0.001113
     -0.83066      6.99131     15.47337         0.001904      0.000518      0.000704
      5.63751      1.27821      5.12139        -0.001894     -0.000765      0.001784
      5.72349      1.28705     12.05582        -0.000027      0.000211      0.001509
      5.64247      1.28068     18.94313        -0.001148     -0.000729     -0.000012
      5.02213      1.03082      1.64636        -0.000562      0.001254      0.000640
      5.11850      1.03971      8.57122        -0.000027     -0.000968      0.009227
      5.05591      1.03131     15.47519        -0.000422      0.001589     -0.002445
     -0.25906      7.24118      5.06310        -0.000024     -0.002031     -0.005461
     -0.07601      7.23078     12.01993         0.000885     -0.000448     -0.005286
     -0.24536      7.24114     18.91976         0.000475     -0.001726     -0.000808
      6.14838      3.83389      1.64635        -0.000790     -0.001127      0.000641
      6.09249      3.91289      8.57121         0.000845      0.000468      0.009230
      6.13106      3.86289     15.47519        -0.001180     -0.001149     -0.002454
     -1.36544      4.42748      5.06310         0.001767      0.001000     -0.005463
     -1.44795      4.59119     12.01994        -0.000076      0.000971     -0.005265
     -1.37226      4.43936     18.91976         0.001261      0.001268     -0.000807
      3.15773      3.40771      1.64636         0.001359     -0.000125      0.000637
      3.11725      3.31980      8.57121        -0.000818      0.000508      0.009232
      3.14126      3.37821     15.47519         0.001588     -0.000449     -0.002452
      1.62449      4.87617      5.06310        -0.001753      0.001071     -0.005461
      1.52396      4.72286     12.01994        -0.000793     -0.000583     -0.005253
      1.61761      4.86432     18.91976        -0.001735      0.000444     -0.000802
      0.00000      0.00000      1.88723         0.000001     -0.000002     -0.003408
      4.77608      8.27241      8.32132         0.000002      0.000000     -0.010008
      4.77608      8.27241     15.83340        -0.000003      0.000000      0.001891
      9.55215      0.00000      5.42494        -0.000000     -0.000005      0.001939
      9.55215     -0.00000     19.15407        -0.000000      0.000001     -0.000991
      1.19822      2.07304      1.67965         0.001130     -0.000855      0.000633
      1.13301      1.87839      8.49977         0.001308     -0.003273     -0.001862
      1.19612      2.02663     15.51892         0.001823     -0.001411      0.001263
      3.58874      6.23099      5.14254        -0.000510      0.001949      0.000037
      3.49045      5.92994     11.99063         0.000202      0.000848     -0.000820
      3.57623      6.19271     18.95750        -0.000931      0.000367      0.000504
      7.15775      0.00117      1.67966         0.000176      0.001403      0.000633
      7.35892      0.04202      8.49977         0.002183      0.002770     -0.001863
      7.19898      0.02255     15.51893         0.000315      0.002281      0.001262
     -2.41449      8.26486      5.14254        -0.001433     -0.001414      0.000040
      2.67145      0.05785     11.99063        -0.000835     -0.000250     -0.000821
     -2.37509      8.27316     18.95750         0.000148     -0.000995      0.000505
      5.97227      6.19820      1.67965        -0.001303     -0.000555      0.000634
      5.83630      6.35200      8.49977        -0.003488      0.000503     -0.001860
      5.93314      6.22322     15.51892        -0.002128     -0.000870      0.001262
     -1.17426      2.04897      5.14254         0.001942     -0.000534      0.000043
      8.16633      2.28462     11.99063         0.000632     -0.000595     -0.000823
     -1.20115      2.07894     18.95750         0.000786      0.000626      0.000504
      0.00000      5.51494      6.83246        -0.000004      0.000006     -0.002381
      0.00000      5.51494     13.78457         0.000006      0.000004     -0.000511
      0.00000      5.51494     20.69429        -0.000001      0.000004      0.000188
      4.77608      2.75747      6.82253        -0.000003      0.000003      0.002203
      4.77608      2.75747     13.77313         0.000003      0.000002     -0.000779
      4.77608      2.75747     20.68008         0.000001     -0.000003     -0.000600
      4.77608      2.75747      3.41756        -0.000002      0.000001      0.002014
      4.77608      2.75747     10.23295         0.000002      0.000001      0.002365
      4.77608      2.75747     17.24686         0.000001      0.000001      0.000298
     -0.00000      5.51494      3.38020         0.000000      0.000006     -0.002378
     -0.00000      5.51493     10.22194         0.000004     -0.000002     -0.004010
     -0.00000      5.51494     17.21719         0.000000      0.000001     -0.001196
      3.66795      0.25011      1.66792        -0.000067      0.000492     -0.000245
      3.77401      0.25534      8.56856        -0.000506     -0.000085      0.001093
      3.70412      0.24900     15.48830         0.000089      0.000357     -0.000307
      1.09456      8.01848      5.11436        -0.001076      0.000101     -0.000513
      1.27173      8.03927     12.03998         0.000634      0.000124      0.000417
      1.10827      8.02171     18.94488         0.000133     -0.000378     -0.000049
      7.50158      3.05149      1.66792        -0.000420     -0.000302     -0.000245
      7.44402      3.14072      8.56856         0.000314     -0.000399      0.001091
      7.48446      3.08335     15.48830        -0.000368     -0.000031     -0.000318
     -2.71542      5.21109      5.11435         0.000411     -0.001038     -0.000503
     -2.82200      5.35413     12.03999        -0.000426      0.000484      0.000412
     -2.72507      5.22134     18.94487         0.000252      0.000297     -0.000048
      3.15870      4.97082      1.66792         0.000475     -0.000212     -0.000219
      3.11021      4.87635      8.56856         0.000197      0.000492      0.001081
      3.13967      4.94005     15.48830         0.000215     -0.000296     -0.000316
      1.62085      3.31525      5.11435         0.000716      0.000814     -0.000494
      1.55027      3.15143     12.03998        -0.000255     -0.000535      0.000365
      1.61680      3.30176     18.94487        -0.000384      0.000077     -0.000060
      9.55215      0.00000      6.43575        -0.000000     -0.000004      0.002525
      4.77608      8.27241     20.13327        -0.000000     -0.000001      0.000342
      0.00000      0.00000      2.86691        -0.000001     -0.000001     -0.002477
     -4.77607      8.27241     16.81273         0.000000     -0.000001      0.002397
 -----------------------------------------------------------------------------------
    total drift:                               -0.000058      0.000131      0.001867


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09829164 eV

  energy  without entropy=     -918.09829164  energy(sigma->0) =     -918.09829164
 
 d Force = 0.2238604E-03[ 0.209E-03, 0.238E-03]  d Energy = 0.2290079E-03-0.515E-05
 d Force =-0.4795477E+00[-0.479E+00,-0.480E+00]  d Ewald  =-0.4795482E+00 0.548E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.74922     -0.00106      0.00006
     -0.00106    -42.75039      0.00002
      0.00006      0.00002    -45.75010
  FORCES: max atom, RMS     0.010008    0.003628
  FORCE total and by dimension    0.041201    0.010008
  Stress total and by dimension   75.816644   45.750103
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.328E-04   g(Stress)= 0.000E+00

 retain information from N= 10 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  72.7221
 eigenvalue spectrum of G is317.9110317.9110 24.9252 24.9252 15.0397 15.0397  1.0467  1.4835  4.4697  4.4697


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


    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      60731.23 KBytes
  max/ min on nodes  :       5677.40       4739.61

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   16.36: real time   16.55


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.71: real time    1.72
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.80

 eigenvalue-minimisations  :  4302
 total energy-change (2. order) : 0.4867790E-04  (-0.1252437E-01)
 number of electron     856.0000001 magnetization 
 augmentation part      122.1210844 magnetization 

 Broyden mixing:
  rms(total) = 0.51253E-02    rms(broyden)= 0.50767E-02
  rms(prec ) = 0.52366E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.38838914
  -Hartree energ DENC   =    -17846.31999254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29785754
  PAW double counting   =    101284.55370713  -101277.85808523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.91559988
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09824285 eV

  energy without entropy =     -918.09824285  energy(sigma->0) =     -918.09824285


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




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.2495791E-03  (-0.2698052E-03)
 number of electron     856.0000001 magnetization 
 augmentation part      122.1210377 magnetization 

 Broyden mixing:
  rms(total) = 0.24546E-02    rms(broyden)= 0.24428E-02
  rms(prec ) = 0.26065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8621
  0.8621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.38838914
  -Hartree energ DENC   =    -17846.32305966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29802366
  PAW double counting   =    101284.80489364  -101278.10871191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.91350829
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09849243 eV

  energy without entropy =     -918.09849243  energy(sigma->0) =     -918.09849243


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




----------------------------------------- Iteration   12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.41

 eigenvalue-minimisations  :  4878
 total energy-change (2. order) : 0.1673459E-04  (-0.8793427E-05)
 number of electron     856.0000001 magnetization 
 augmentation part      122.1210553 magnetization 

 Broyden mixing:
  rms(total) = 0.16832E-02    rms(broyden)= 0.16818E-02
  rms(prec ) = 0.17991E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7271
  1.0306  2.4236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.38838914
  -Hartree energ DENC   =    -17846.32678738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29806321
  PAW double counting   =    101284.73650485  -101278.04036129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.90976522
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09847569 eV

  energy without entropy =     -918.09847569  energy(sigma->0) =     -918.09847569


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




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) : 0.5444133E-05  (-0.6181953E-05)
 number of electron     856.0000001 magnetization 
 augmentation part      122.1210918 magnetization 

 Broyden mixing:
  rms(total) = 0.61870E-03    rms(broyden)= 0.61807E-03
  rms(prec ) = 0.65409E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3264
  2.2493  0.8386  0.8915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.38838914
  -Hartree energ DENC   =    -17846.33658614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29804794
  PAW double counting   =    101284.61151621  -101277.91597273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.89934567
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09847025 eV

  energy without entropy =     -918.09847025  energy(sigma->0) =     -918.09847025


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




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.61: real time    0.61
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  2893
 total energy-change (2. order) : 0.1396795E-05  (-0.3197266E-06)
 number of electron     856.0000001 magnetization 
 augmentation part      122.1210930 magnetization 

 Broyden mixing:
  rms(total) = 0.33945E-03    rms(broyden)= 0.33941E-03
  rms(prec ) = 0.35690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4434
  2.1694  0.9252  1.3395  1.3395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.38838914
  -Hartree energ DENC   =    -17846.33643095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29807021
  PAW double counting   =    101284.64037621  -101277.94480829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.89954618
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09846885 eV

  energy without entropy =     -918.09846885  energy(sigma->0) =     -918.09846885


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




----------------------------------------- Iteration   12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.4757021E-07  (-0.3665244E-06)
 number of electron     856.0000001 magnetization 
 augmentation part      122.1210930 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3115.06643671
  Ewald energy   TEWEN  =    -48452.38838914
  -Hartree energ DENC   =    -17846.33741519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3597.29812013
  PAW double counting   =    101284.68153236  -101277.98601748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8023.89855887
  atomic energy  EATOM  =     66685.46582258
  ---------------------------------------------------
  free energy    TOTEN  =      -918.09846890 eV

  energy without entropy =     -918.09846890  energy(sigma->0) =     -918.09846890


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




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.4684       2 -71.2894       3 -71.8319       4 -71.2086       5 -71.9495
       6 -71.5576       7 -71.4683       8 -71.2894       9 -71.8318      10 -71.2086
      11 -71.9495      12 -71.5576      13 -71.4683      14 -71.2894      15 -71.8318
      16 -71.2086      17 -71.9495      18 -71.5576      19 -71.2909      20 -71.8552
      21 -71.6493      22 -71.3596      23 -71.4549      24 -71.7469      25 -71.2909
      26 -71.8552      27 -71.6493      28 -71.3595      29 -71.4549      30 -71.7468
      31 -71.2909      32 -71.8552      33 -71.6493      34 -71.3595      35 -71.4549
      36 -71.7469      37 -71.6586      38 -71.5625      39 -72.0215      40 -71.4886
      41 -72.1979      42 -71.8437      43 -71.6586      44 -71.5625      45 -72.0215
      46 -71.4886      47 -72.1978      48 -71.8437      49 -71.6586      50 -71.5625
      51 -72.0215      52 -71.4886      53 -72.1979      54 -71.8437      55 -71.6411
      56 -71.4515      57 -71.9914      58 -71.4518      59 -72.2935      60 -71.8236
      61 -71.6411      62 -71.4515      63 -71.9914      64 -71.4518      65 -72.2935
      66 -71.8236      67 -71.6411      68 -71.4515      69 -71.9914      70 -71.4518
      71 -72.2935      72 -71.8236      73 -71.1078      74 -68.7602      75 -71.4185
      76 -70.4163      77 -71.3112      78 -44.5289      79 -43.9249      80 -44.8422
      81 -44.3430      82 -45.3440      83 -44.7288      84 -44.5289      85 -43.9249
      86 -44.8422      87 -44.3430      88 -45.3440      89 -44.7288      90 -44.5289
      91 -43.9249      92 -44.8422      93 -44.3430      94 -45.3440      95 -44.7288
      96 -44.6629      97 -45.3557      98 -44.9274      99 -44.5793     100 -45.2706
     101 -44.8826     102 -44.7600     103 -44.9576     104 -45.0959     105 -44.6432
     106 -45.0027     107 -45.0360     108 -86.4785     109 -86.3778     110 -86.8373
     111 -86.3074     112 -87.0154     113 -86.6646     114 -86.4785     115 -86.3778
     116 -86.8373     117 -86.3074     118 -87.0154     119 -86.6646     120 -86.4785
     121 -86.3778     122 -86.8373     123 -86.3074     124 -87.0154     125 -86.6646
     126 -34.2311     127 -36.0154     128 -35.8030     129 -36.0777
 
 
 
 E-fermi :   3.3274     XC(G=0):  -9.9342     alpha+bet :-11.4903


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4770      2.00000
      2     -36.4744      2.00000
      3     -36.4744      2.00000
      4     -36.4712      2.00000
      5     -36.3876      2.00000
      6     -36.2104      2.00000
      7     -36.1551      2.00000
      8     -36.1322      2.00000
      9     -36.0754      2.00000
     10     -36.0411      2.00000
     11     -36.0006      2.00000
     12     -35.9728      2.00000
     13     -35.9693      2.00000
     14     -35.9693      2.00000
     15     -35.8733      2.00000
     16     -35.8557      2.00000
     17     -35.8531      2.00000
     18     -35.8531      2.00000
     19     -35.7781      2.00000
     20     -35.7619      2.00000
     21     -35.6979      2.00000
     22     -35.6566      2.00000
     23     -35.6539      2.00000
     24     -35.6539      2.00000
     25     -35.4683      2.00000
     26     -35.4651      2.00000
     27     -35.4651      2.00000
     28     -35.0727      2.00000
     29     -35.0643      2.00000
     30     -35.0643      2.00000
     31     -18.6835      2.00000
     32     -18.6835      2.00000
     33     -18.6700      2.00000
     34     -18.5675      2.00000
     35     -18.5063      2.00000
     36     -18.5063      2.00000
     37     -18.3738      2.00000
     38     -18.3112      2.00000
     39     -18.3112      2.00000
     40     -18.1894      2.00000
     41     -18.1784      2.00000
     42     -18.1261      2.00000
     43     -18.1261      2.00000
     44     -18.1029      2.00000
     45     -18.1029      2.00000
     46     -18.0120      2.00000
     47     -17.9309      2.00000
     48     -17.9309      2.00000
     49     -17.8537      2.00000
     50     -17.7731      2.00000
     51     -17.7631      2.00000
     52     -17.7631      2.00000
     53     -17.6741      2.00000
     54     -17.6126      2.00000
     55     -17.6071      2.00000
     56     -17.6071      2.00000
     57     -17.5358      2.00000
     58     -17.5358      2.00000
     59     -17.5158      2.00000
     60     -17.4879      2.00000
     61     -17.4879      2.00000
     62     -17.4471      2.00000
     63     -17.4298      2.00000
     64     -17.3887      2.00000
     65     -17.3887      2.00000
     66     -17.3548      2.00000
     67     -17.3334      2.00000
     68     -17.3251      2.00000
     69     -17.3251      2.00000
     70     -17.2752      2.00000
     71     -17.2752      2.00000
     72     -17.2675      2.00000
     73     -17.2555      2.00000
     74     -17.2555      2.00000
     75     -17.2032      2.00000
     76     -17.2032      2.00000
     77     -17.2012      2.00000
     78     -17.1810      2.00000
     79     -17.1472      2.00000
     80     -17.1472      2.00000
     81     -17.1176      2.00000
     82     -17.1152      2.00000
     83     -17.1152      2.00000
     84     -17.0954      2.00000
     85     -17.0817      2.00000
     86     -17.0817      2.00000
     87     -17.0670      2.00000
     88     -17.0651      2.00000
     89     -17.0651      2.00000
     90     -17.0375      2.00000
     91     -17.0375      2.00000
     92     -17.0224      2.00000
     93     -17.0097      2.00000
     94     -16.9982      2.00000
     95     -16.9982      2.00000
     96     -16.9693      2.00000
     97     -16.9510      2.00000
     98     -16.9510      2.00000
     99     -16.9271      2.00000
    100     -16.9201      2.00000
    101     -16.9201      2.00000
    102     -16.8921      2.00000
    103     -16.8921      2.00000
    104     -16.8676      2.00000
    105     -16.8676      2.00000
    106     -16.8615      2.00000
    107     -16.8150      2.00000
    108     -16.8150      2.00000
    109     -16.8091      2.00000
    110     -16.7861      2.00000
    111     -16.7861      2.00000
    112     -16.7788      2.00000
    113     -16.7623      2.00000
    114     -16.7623      2.00000
    115     -16.7604      2.00000
    116     -16.7303      2.00000
    117     -16.7030      2.00000
    118     -16.7030      2.00000
    119     -16.6607      2.00000
    120     -16.6255      2.00000
    121     -16.6255      2.00000
    122     -16.5888      2.00000
    123     -16.5888      2.00000
    124     -16.5562      2.00000
    125     -16.5527      2.00000
    126     -16.5527      2.00000
    127     -16.4936      2.00000
    128     -16.4090      2.00000
    129     -16.4090      2.00000
    130     -16.3920      2.00000
    131     -16.2916      2.00000
    132     -16.2916      2.00000
    133     -16.2679      2.00000
    134     -16.2577      2.00000
    135     -16.2577      2.00000
    136     -16.2094      2.00000
    137     -16.0770      2.00000
    138     -16.0770      2.00000
    139     -15.8427      2.00000
    140     -15.8286      2.00000
    141     -15.8286      2.00000
    142     -15.7220      2.00000
    143     -15.7220      2.00000
    144     -15.6868      2.00000
    145     -15.6154      2.00000
    146     -15.6104      2.00000
    147     -15.6104      2.00000
    148     -15.5232      2.00000
    149     -15.5232      2.00000
    150     -15.4973      2.00000
    151     -15.4567      2.00000
    152     -15.4501      2.00000
    153     -15.4501      2.00000
    154     -15.4416      2.00000
    155     -15.4331      2.00000
    156     -15.4331      2.00000
    157     -15.4302      2.00000
    158     -15.4008      2.00000
    159     -15.4008      2.00000
    160     -15.3016      2.00000
    161     -15.3016      2.00000
    162     -15.2798      2.00000
    163     -15.2693      2.00000
    164     -15.2439      2.00000
    165     -15.2439      2.00000
    166     -15.2254      2.00000
    167     -15.2131      2.00000
    168     -15.2131      2.00000
    169     -15.1614      2.00000
    170     -15.1614      2.00000
    171     -15.1477      2.00000
    172     -15.1137      2.00000
    173     -15.1137      2.00000
    174     -15.0956      2.00000
    175     -15.0606      2.00000
    176     -15.0606      2.00000
    177     -15.0507      2.00000
    178     -15.0295      2.00000
    179     -15.0295      2.00000
    180     -15.0148      2.00000
    181     -14.9759      2.00000
    182     -14.9759      2.00000
    183     -14.9755      2.00000
    184     -14.9590      2.00000
    185     -14.9278      2.00000
    186     -14.9278      2.00000
    187     -14.9199      2.00000
    188     -14.8756      2.00000
    189     -14.8756      2.00000
    190     -14.8680      2.00000
    191     -14.8233      2.00000
    192     -14.7955      2.00000
    193     -14.7955      2.00000
    194     -14.7941      2.00000
    195     -14.6692      2.00000
    196     -13.8883      2.00000
    197     -10.8831      2.00000
    198      -5.6197      2.00000
    199      -5.3626      2.00000
    200      -5.3412      2.00000
    201      -5.3411      2.00000
    202      -5.1842      2.00000
    203      -5.1714      2.00000
    204      -5.1714      2.00000
    205      -5.0138      2.00000
    206      -4.9989      2.00000
    207      -4.9989      2.00000
    208      -4.9040      2.00000
    209      -4.8177      2.00000
    210      -4.8177      2.00000
    211      -4.7260      2.00000
    212      -4.7260      2.00000
    213      -4.6986      2.00000
    214      -4.6235      2.00000
    215      -4.6235      2.00000
    216      -3.4165      2.00000
    217      -3.4165      2.00000
    218      -3.4061      2.00000
    219      -3.3010      2.00000
    220      -3.3010      2.00000
    221      -3.2921      2.00000
    222      -3.2348      2.00000
    223      -3.1477      2.00000
    224      -3.1354      2.00000
    225      -3.1354      2.00000
    226      -3.0957      2.00000
    227      -3.0297      2.00000
    228      -3.0297      2.00000
    229      -3.0102      2.00000
    230      -2.9849      2.00000
    231      -2.9849      2.00000
    232      -2.9354      2.00000
    233      -2.9354      2.00000
    234      -2.9239      2.00000
    235      -2.8884      2.00000
    236      -2.8764      2.00000
    237      -2.8546      2.00000
    238      -2.8546      2.00000
    239      -2.8416      2.00000
    240      -2.8416      2.00000
    241      -2.7910      2.00000
    242      -2.7828      2.00000
    243      -2.7828      2.00000
    244      -2.7531      2.00000
    245      -2.7283      2.00000
    246      -2.7283      2.00000
    247      -2.6713      2.00000
    248      -2.6704      2.00000
    249      -2.6704      2.00000
    250      -2.6417      2.00000
    251      -2.6041      2.00000
    252      -2.6041      2.00000
    253      -2.6001      2.00000
    254      -2.5171      2.00000
    255      -2.5171      2.00000
    256      -2.5169      2.00000
    257      -2.4814      2.00000
    258      -2.4548      2.00000
    259      -2.4548      2.00000
    260      -2.4333      2.00000
    261      -2.4218      2.00000
    262      -2.4218      2.00000
    263      -2.3623      2.00000
    264      -2.3293      2.00000
    265      -2.3293      2.00000
    266      -2.3010      2.00000
    267      -2.2472      2.00000
    268      -2.2472      2.00000
    269      -2.2192      2.00000
    270      -2.1935      2.00000
    271      -2.1935      2.00000
    272      -1.9920      2.00000
    273      -1.5105      2.00000
    274      -1.4809      2.00000
    275      -1.3254      2.00000
    276      -1.2741      2.00000
    277      -1.2409      2.00000
    278      -1.2409      2.00000
    279      -1.1236      2.00000
    280      -1.0395      2.00000
    281      -1.0395      2.00000
    282      -1.0283      2.00000
    283      -0.9572      2.00000
    284      -0.9259      2.00000
    285      -0.8883      2.00000
    286      -0.8761      2.00000
    287      -0.8761      2.00000
    288      -0.8441      2.00000
    289      -0.8177      2.00000
    290      -0.8177      2.00000
    291      -0.7590      2.00000
    292      -0.7590      2.00000
    293      -0.7449      2.00000
    294      -0.7324      2.00000
    295      -0.7324      2.00000
    296      -0.7015      2.00000
    297      -0.7015      2.00000
    298      -0.6448      2.00000
    299      -0.6172      2.00000
    300      -0.6172      2.00000
    301      -0.6067      2.00000
    302      -0.5853      2.00000
    303      -0.5853      2.00000
    304      -0.5316      2.00000
    305      -0.5200      2.00000
    306      -0.5200      2.00000
    307      -0.5009      2.00000
    308      -0.5009      2.00000
    309      -0.4855      2.00000
    310      -0.4542      2.00000
    311      -0.4077      2.00000
    312      -0.4077      2.00000
    313      -0.3980      2.00000
    314      -0.3608      2.00000
    315      -0.3608      2.00000
    316      -0.3378      2.00000
    317      -0.3378      2.00000
    318      -0.3042      2.00000
    319      -0.3042      2.00000
    320      -0.2699      2.00000
    321      -0.2699      2.00000
    322      -0.2656      2.00000
    323      -0.2375      2.00000
    324      -0.1957      2.00000
    325      -0.1957      2.00000
    326      -0.1718      2.00000
    327      -0.1718      2.00000
    328      -0.1266      2.00000
    329      -0.1266      2.00000
    330      -0.1131      2.00000
    331      -0.0835      2.00000
    332      -0.0835      2.00000
    333      -0.0545      2.00000
    334      -0.0392      2.00000
    335      -0.0392      2.00000
    336      -0.0125      2.00000
    337       0.0248      2.00000
    338       0.0248      2.00000
    339       0.0532      2.00000
    340       0.0678      2.00000
    341       0.0678      2.00000
    342       0.0972      2.00000
    343       0.1669      2.00000
    344       0.1669      2.00000
    345       0.1782      2.00000
    346       0.1971      2.00000
    347       0.1971      2.00000
    348       0.1977      2.00000
    349       0.2080      2.00000
    350       0.2954      2.00000
    351       0.2954      2.00000
    352       0.3340      2.00000
    353       0.3340      2.00000
    354       0.3508      2.00000
    355       0.3607      2.00000
    356       0.4120      2.00000
    357       0.4120      2.00000
    358       0.4939      2.00000
    359       0.4939      2.00000
    360       0.5527      2.00000
    361       0.6358      2.00000
    362       0.6515      2.00000
    363       0.6515      2.00000
    364       0.6817      2.00000
    365       0.6817      2.00000
    366       0.7111      2.00000
    367       0.8073      2.00000
    368       0.8073      2.00000
    369       0.8503      2.00000
    370       0.8503      2.00000
    371       0.9097      2.00000
    372       0.9331      2.00000
    373       0.9331      2.00000
    374       0.9705      2.00000
    375       0.9836      2.00000
    376       0.9836      2.00000
    377       1.0221      2.00000
    378       1.0221      2.00000
    379       1.0238      2.00000
    380       1.0396      2.00000
    381       1.0396      2.00000
    382       1.1132      2.00000
    383       1.1806      2.00000
    384       1.1806      2.00000
    385       1.1826      2.00000
    386       1.2253      2.00000
    387       1.2324      2.00000
    388       1.2324      2.00000
    389       1.2825      2.00000
    390       1.2825      2.00000
    391       1.2908      2.00000
    392       1.3174      2.00000
    393       1.3174      2.00000
    394       1.3675      2.00000
    395       1.3675      2.00000
    396       1.3865      2.00000
    397       1.4025      2.00000
    398       1.4025      2.00000
    399       1.4093      2.00000
    400       1.4335      2.00000
    401       1.4335      2.00000
    402       1.4373      2.00000
    403       1.4784      2.00000
    404       1.4784      2.00000
    405       1.4813      2.00000
    406       1.5145      2.00000
    407       1.5145      2.00000
    408       1.5427      2.00000
    409       1.5840      2.00000
    410       1.5840      2.00000
    411       1.6094      2.00000
    412       1.6094      2.00000
    413       1.6136      2.00000
    414       1.6591      2.00000
    415       1.6817      2.00000
    416       1.6817      2.00000
    417       1.7473      2.00000
    418       1.7473      2.00000
    419       1.7950      2.00000
    420       1.8585      2.00000
    421       1.9205      2.00000
    422       1.9205      2.00000
    423       1.9756      2.00000
    424       2.0086      2.00000
    425       2.0086      2.00000
    426       2.9583      2.00000
    427       2.9583      2.00000
    428       3.0487      2.00000
    429       6.2415      0.00000
    430       7.3088      0.00000
    431       7.8293      0.00000
    432       7.9526      0.00000
    433       7.9781      0.00000
    434       7.9781      0.00000
    435       8.0091      0.00000
    436       8.2463      0.00000
    437       8.3131      0.00000
    438       8.3131      0.00000
    439       8.3530      0.00000
    440       8.4414      0.00000
    441       8.4877      0.00000
    442       8.4933      0.00000
    443       8.4933      0.00000
    444       8.5247      0.00000
    445       8.5586      0.00000
    446       8.5586      0.00000
    447       8.6364      0.00000
    448       8.6364      0.00000
    449       8.6468      0.00000
    450       8.6872      0.00000
    451       8.6872      0.00000
    452       8.7033      0.00000
    453       8.7438      0.00000
    454       8.7438      0.00000
    455       8.7472      0.00000
    456       8.8070      0.00000
    457       8.8070      0.00000
    458       8.8170      0.00000
    459       8.8961      0.00000
    460       8.8961      0.00000
    461       8.9099      0.00000
    462       8.9435      0.00000
    463       8.9435      0.00000
    464       8.9435      0.00000
    465       9.0061      0.00000
    466       9.0061      0.00000
    467       9.0293      0.00000
    468       9.0785      0.00000
    469       9.0785      0.00000
    470       9.1046      0.00000
    471       9.1046      0.00000
    472       9.1741      0.00000
    473       9.1870      0.00000
    474       9.1870      0.00000
    475       9.1991      0.00000
    476       9.2185      0.00000
    477       9.2185      0.00000
    478       9.2425      0.00000
    479       9.2425      0.00000
    480       9.2927      0.00000
    481       9.3010      0.00000
    482       9.3010      0.00000
    483       9.3189      0.00000
    484       9.3284      0.00000
    485       9.3284      0.00000
    486       9.3643      0.00000
    487       9.3643      0.00000
    488       9.3918      0.00000
    489       9.3918      0.00000
    490       9.4282      0.00000
    491       9.4383      0.00000
    492       9.4383      0.00000
    493       9.4613      0.00000
    494       9.4613      0.00000
    495       9.4629      0.00000
    496       9.4962      0.00000
    497       9.4962      0.00000
    498       9.5237      0.00000
    499       9.5560      0.00000
    500       9.5560      0.00000
    501       9.5884      0.00000
    502       9.6104      0.00000
    503       9.6104      0.00000
    504       9.6501      0.00000
    505       9.6501      0.00000
    506       9.6645      0.00000
    507       9.6645      0.00000
    508       9.6686      0.00000
    509       9.7214      0.00000
    510       9.7214      0.00000
    511       9.7449      0.00000
    512       9.7449      0.00000
    513       9.7522      0.00000
    514       9.7752      0.00000
    515       9.7753      0.00000
    516       9.8058      0.00000
    517       9.8239      0.00000
    518       9.8268      0.00000
    519       9.8410      0.00000
    520       9.8557      0.00000
    521       9.8690      0.00000
    522       9.8862      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4767      2.00000
      2     -36.4748      2.00000
      3     -36.4745      2.00000
      4     -36.4711      2.00000
      5     -36.3876      2.00000
      6     -36.2104      2.00000
      7     -36.1551      2.00000
      8     -36.1322      2.00000
      9     -36.0754      2.00000
     10     -36.0411      2.00000
     11     -36.0006      2.00000
     12     -35.9728      2.00000
     13     -35.9693      2.00000
     14     -35.9693      2.00000
     15     -35.8733      2.00000
     16     -35.8557      2.00000
     17     -35.8531      2.00000
     18     -35.8530      2.00000
     19     -35.7781      2.00000
     20     -35.7619      2.00000
     21     -35.6979      2.00000
     22     -35.6567      2.00000
     23     -35.6539      2.00000
     24     -35.6539      2.00000
     25     -35.4683      2.00000
     26     -35.4651      2.00000
     27     -35.4651      2.00000
     28     -35.0727      2.00000
     29     -35.0643      2.00000
     30     -35.0643      2.00000
     31     -18.7384      2.00000
     32     -18.6694      2.00000
     33     -18.6154      2.00000
     34     -18.5867      2.00000
     35     -18.5110      2.00000
     36     -18.4797      2.00000
     37     -18.4026      2.00000
     38     -18.3208      2.00000
     39     -18.2784      2.00000
     40     -18.2157      2.00000
     41     -18.1797      2.00000
     42     -18.1342      2.00000
     43     -18.1199      2.00000
     44     -18.0999      2.00000
     45     -18.0866      2.00000
     46     -18.0469      2.00000
     47     -17.9586      2.00000
     48     -17.8977      2.00000
     49     -17.8324      2.00000
     50     -17.8161      2.00000
     51     -17.7560      2.00000
     52     -17.6864      2.00000
     53     -17.6638      2.00000
     54     -17.6039      2.00000
     55     -17.5915      2.00000
     56     -17.5805      2.00000
     57     -17.5690      2.00000
     58     -17.5547      2.00000
     59     -17.5192      2.00000
     60     -17.5026      2.00000
     61     -17.4579      2.00000
     62     -17.4526      2.00000
     63     -17.4257      2.00000
     64     -17.4065      2.00000
     65     -17.3763      2.00000
     66     -17.3495      2.00000
     67     -17.3315      2.00000
     68     -17.3183      2.00000
     69     -17.3072      2.00000
     70     -17.2881      2.00000
     71     -17.2758      2.00000
     72     -17.2683      2.00000
     73     -17.2568      2.00000
     74     -17.2414      2.00000
     75     -17.2298      2.00000
     76     -17.2227      2.00000
     77     -17.1872      2.00000
     78     -17.1723      2.00000
     79     -17.1535      2.00000
     80     -17.1452      2.00000
     81     -17.1386      2.00000
     82     -17.1221      2.00000
     83     -17.1136      2.00000
     84     -17.0969      2.00000
     85     -17.0877      2.00000
     86     -17.0786      2.00000
     87     -17.0709      2.00000
     88     -17.0627      2.00000
     89     -17.0579      2.00000
     90     -17.0500      2.00000
     91     -17.0386      2.00000
     92     -17.0228      2.00000
     93     -17.0125      2.00000
     94     -17.0023      2.00000
     95     -16.9873      2.00000
     96     -16.9791      2.00000
     97     -16.9583      2.00000
     98     -16.9495      2.00000
     99     -16.9280      2.00000
    100     -16.9250      2.00000
    101     -16.9071      2.00000
    102     -16.8952      2.00000
    103     -16.8818      2.00000
    104     -16.8764      2.00000
    105     -16.8715      2.00000
    106     -16.8536      2.00000
    107     -16.8456      2.00000
    108     -16.8285      2.00000
    109     -16.8186      2.00000
    110     -16.8020      2.00000
    111     -16.7791      2.00000
    112     -16.7710      2.00000
    113     -16.7603      2.00000
    114     -16.7542      2.00000
    115     -16.7355      2.00000
    116     -16.7174      2.00000
    117     -16.7113      2.00000
    118     -16.7030      2.00000
    119     -16.6799      2.00000
    120     -16.6406      2.00000
    121     -16.6245      2.00000
    122     -16.5985      2.00000
    123     -16.5757      2.00000
    124     -16.5719      2.00000
    125     -16.5507      2.00000
    126     -16.5205      2.00000
    127     -16.4785      2.00000
    128     -16.4288      2.00000
    129     -16.4205      2.00000
    130     -16.3912      2.00000
    131     -16.2988      2.00000
    132     -16.2913      2.00000
    133     -16.2781      2.00000
    134     -16.2724      2.00000
    135     -16.2466      2.00000
    136     -16.1892      2.00000
    137     -16.0807      2.00000
    138     -16.0417      2.00000
    139     -15.8516      2.00000
    140     -15.8319      2.00000
    141     -15.7845      2.00000
    142     -15.7294      2.00000
    143     -15.6929      2.00000
    144     -15.6751      2.00000
    145     -15.6504      2.00000
    146     -15.6282      2.00000
    147     -15.5979      2.00000
    148     -15.5459      2.00000
    149     -15.5255      2.00000
    150     -15.5049      2.00000
    151     -15.4912      2.00000
    152     -15.4607      2.00000
    153     -15.4492      2.00000
    154     -15.4439      2.00000
    155     -15.4232      2.00000
    156     -15.4204      2.00000
    157     -15.4148      2.00000
    158     -15.3992      2.00000
    159     -15.3816      2.00000
    160     -15.3133      2.00000
    161     -15.2999      2.00000
    162     -15.2956      2.00000
    163     -15.2736      2.00000
    164     -15.2537      2.00000
    165     -15.2366      2.00000
    166     -15.2310      2.00000
    167     -15.2064      2.00000
    168     -15.1926      2.00000
    169     -15.1758      2.00000
    170     -15.1633      2.00000
    171     -15.1355      2.00000
    172     -15.1290      2.00000
    173     -15.1130      2.00000
    174     -15.1035      2.00000
    175     -15.0800      2.00000
    176     -15.0597      2.00000
    177     -15.0462      2.00000
    178     -15.0261      2.00000
    179     -15.0159      2.00000
    180     -15.0146      2.00000
    181     -14.9967      2.00000
    182     -14.9735      2.00000
    183     -14.9623      2.00000
    184     -14.9532      2.00000
    185     -14.9448      2.00000
    186     -14.9235      2.00000
    187     -14.9117      2.00000
    188     -14.8790      2.00000
    189     -14.8633      2.00000
    190     -14.8580      2.00000
    191     -14.8318      2.00000
    192     -14.8009      2.00000
    193     -14.7914      2.00000
    194     -14.7754      2.00000
    195     -14.6628      2.00000
    196     -13.8825      2.00000
    197     -10.8812      2.00000
    198      -5.5077      2.00000
    199      -5.4263      2.00000
    200      -5.3565      2.00000
    201      -5.3046      2.00000
    202      -5.2065      2.00000
    203      -5.1820      2.00000
    204      -5.1262      2.00000
    205      -5.0296      2.00000
    206      -5.0101      2.00000
    207      -4.9536      2.00000
    208      -4.8822      2.00000
    209      -4.8541      2.00000
    210      -4.8320      2.00000
    211      -4.7581      2.00000
    212      -4.7344      2.00000
    213      -4.7119      2.00000
    214      -4.6377      2.00000
    215      -4.5770      2.00000
    216      -3.6561      2.00000
    217      -3.5547      2.00000
    218      -3.3898      2.00000
    219      -3.3567      2.00000
    220      -3.3104      2.00000
    221      -3.2571      2.00000
    222      -3.2059      2.00000
    223      -3.1737      2.00000
    224      -3.1684      2.00000
    225      -3.1183      2.00000
    226      -3.1082      2.00000
    227      -3.0828      2.00000
    228      -3.0671      2.00000
    229      -3.0468      2.00000
    230      -3.0104      2.00000
    231      -3.0045      2.00000
    232      -2.9795      2.00000
    233      -2.9701      2.00000
    234      -2.9346      2.00000
    235      -2.9262      2.00000
    236      -2.8970      2.00000
    237      -2.8823      2.00000
    238      -2.8496      2.00000
    239      -2.8139      2.00000
    240      -2.8083      2.00000
    241      -2.7860      2.00000
    242      -2.7833      2.00000
    243      -2.7627      2.00000
    244      -2.7385      2.00000
    245      -2.7361      2.00000
    246      -2.7072      2.00000
    247      -2.6866      2.00000
    248      -2.6473      2.00000
    249      -2.6342      2.00000
    250      -2.6204      2.00000
    251      -2.6116      2.00000
    252      -2.5757      2.00000
    253      -2.5652      2.00000
    254      -2.5602      2.00000
    255      -2.5164      2.00000
    256      -2.4979      2.00000
    257      -2.4786      2.00000
    258      -2.4588      2.00000
    259      -2.4387      2.00000
    260      -2.4228      2.00000
    261      -2.4048      2.00000
    262      -2.3904      2.00000
    263      -2.3509      2.00000
    264      -2.2997      2.00000
    265      -2.2663      2.00000
    266      -2.2561      2.00000
    267      -2.2067      2.00000
    268      -2.2028      2.00000
    269      -2.1410      2.00000
    270      -2.1302      2.00000
    271      -2.1117      2.00000
    272      -1.9810      2.00000
    273      -1.5051      2.00000
    274      -1.3703      2.00000
    275      -1.2808      2.00000
    276      -1.2124      2.00000
    277      -1.1852      2.00000
    278      -1.1679      2.00000
    279      -1.1524      2.00000
    280      -1.0468      2.00000
    281      -1.0044      2.00000
    282      -0.9870      2.00000
    283      -0.9577      2.00000
    284      -0.9368      2.00000
    285      -0.9045      2.00000
    286      -0.8732      2.00000
    287      -0.8512      2.00000
    288      -0.8337      2.00000
    289      -0.8169      2.00000
    290      -0.8059      2.00000
    291      -0.7860      2.00000
    292      -0.7713      2.00000
    293      -0.7601      2.00000
    294      -0.7497      2.00000
    295      -0.7151      2.00000
    296      -0.6995      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6386      2.00000
    300      -0.6110      2.00000
    301      -0.5962      2.00000
    302      -0.5733      2.00000
    303      -0.5606      2.00000
    304      -0.5360      2.00000
    305      -0.5238      2.00000
    306      -0.5156      2.00000
    307      -0.4914      2.00000
    308      -0.4760      2.00000
    309      -0.4505      2.00000
    310      -0.4446      2.00000
    311      -0.4299      2.00000
    312      -0.4134      2.00000
    313      -0.4115      2.00000
    314      -0.3796      2.00000
    315      -0.3629      2.00000
    316      -0.3564      2.00000
    317      -0.3391      2.00000
    318      -0.3313      2.00000
    319      -0.3107      2.00000
    320      -0.3077      2.00000
    321      -0.2860      2.00000
    322      -0.2475      2.00000
    323      -0.2393      2.00000
    324      -0.2186      2.00000
    325      -0.2126      2.00000
    326      -0.1954      2.00000
    327      -0.1844      2.00000
    328      -0.1793      2.00000
    329      -0.1500      2.00000
    330      -0.1331      2.00000
    331      -0.1156      2.00000
    332      -0.0919      2.00000
    333      -0.0822      2.00000
    334      -0.0657      2.00000
    335      -0.0509      2.00000
    336      -0.0444      2.00000
    337      -0.0113      2.00000
    338       0.0009      2.00000
    339       0.0345      2.00000
    340       0.0512      2.00000
    341       0.0621      2.00000
    342       0.0932      2.00000
    343       0.1122      2.00000
    344       0.1400      2.00000
    345       0.1778      2.00000
    346       0.1836      2.00000
    347       0.2043      2.00000
    348       0.2231      2.00000
    349       0.2517      2.00000
    350       0.2879      2.00000
    351       0.3191      2.00000
    352       0.3317      2.00000
    353       0.3606      2.00000
    354       0.3887      2.00000
    355       0.4332      2.00000
    356       0.4504      2.00000
    357       0.4642      2.00000
    358       0.5001      2.00000
    359       0.5381      2.00000
    360       0.5974      2.00000
    361       0.6088      2.00000
    362       0.6296      2.00000
    363       0.6345      2.00000
    364       0.6827      2.00000
    365       0.6882      2.00000
    366       0.7249      2.00000
    367       0.7829      2.00000
    368       0.7972      2.00000
    369       0.8282      2.00000
    370       0.8767      2.00000
    371       0.9020      2.00000
    372       0.9459      2.00000
    373       0.9541      2.00000
    374       0.9584      2.00000
    375       0.9815      2.00000
    376       0.9903      2.00000
    377       1.0214      2.00000
    378       1.0336      2.00000
    379       1.0472      2.00000
    380       1.0740      2.00000
    381       1.1262      2.00000
    382       1.1347      2.00000
    383       1.1452      2.00000
    384       1.1557      2.00000
    385       1.1608      2.00000
    386       1.1854      2.00000
    387       1.1951      2.00000
    388       1.2044      2.00000
    389       1.2388      2.00000
    390       1.2614      2.00000
    391       1.2854      2.00000
    392       1.3022      2.00000
    393       1.3185      2.00000
    394       1.3384      2.00000
    395       1.3521      2.00000
    396       1.3678      2.00000
    397       1.3728      2.00000
    398       1.3975      2.00000
    399       1.4138      2.00000
    400       1.4176      2.00000
    401       1.4335      2.00000
    402       1.4507      2.00000
    403       1.4657      2.00000
    404       1.4792      2.00000
    405       1.4836      2.00000
    406       1.5156      2.00000
    407       1.5473      2.00000
    408       1.5611      2.00000
    409       1.5809      2.00000
    410       1.5914      2.00000
    411       1.6109      2.00000
    412       1.6295      2.00000
    413       1.6402      2.00000
    414       1.6608      2.00000
    415       1.7035      2.00000
    416       1.7185      2.00000
    417       1.7275      2.00000
    418       1.7556      2.00000
    419       1.7768      2.00000
    420       1.7800      2.00000
    421       1.8402      2.00000
    422       1.8958      2.00000
    423       1.9497      2.00000
    424       1.9716      2.00000
    425       2.0110      2.00000
    426       2.8726      2.00000
    427       2.9279      2.00000
    428       3.0564      2.00000
    429       6.5098      0.00000
    430       7.7060      0.00000
    431       7.7766      0.00000
    432       7.8782      0.00000
    433       7.9821      0.00000
    434       8.1073      0.00000
    435       8.1214      0.00000
    436       8.1847      0.00000
    437       8.2938      0.00000
    438       8.3304      0.00000
    439       8.3679      0.00000
    440       8.3805      0.00000
    441       8.4125      0.00000
    442       8.4548      0.00000
    443       8.4871      0.00000
    444       8.5274      0.00000
    445       8.5404      0.00000
    446       8.5878      0.00000
    447       8.5954      0.00000
    448       8.6463      0.00000
    449       8.6556      0.00000
    450       8.6650      0.00000
    451       8.7194      0.00000
    452       8.7412      0.00000
    453       8.7696      0.00000
    454       8.7885      0.00000
    455       8.8062      0.00000
    456       8.8120      0.00000
    457       8.8596      0.00000
    458       8.8698      0.00000
    459       8.8725      0.00000
    460       8.9029      0.00000
    461       8.9229      0.00000
    462       8.9360      0.00000
    463       8.9459      0.00000
    464       8.9808      0.00000
    465       9.0047      0.00000
    466       9.0090      0.00000
    467       9.0252      0.00000
    468       9.0512      0.00000
    469       9.0714      0.00000
    470       9.0969      0.00000
    471       9.1269      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1626      0.00000
    475       9.1795      0.00000
    476       9.1947      0.00000
    477       9.2045      0.00000
    478       9.2144      0.00000
    479       9.2271      0.00000
    480       9.2419      0.00000
    481       9.2675      0.00000
    482       9.2808      0.00000
    483       9.2843      0.00000
    484       9.3023      0.00000
    485       9.3118      0.00000
    486       9.3247      0.00000
    487       9.3309      0.00000
    488       9.3585      0.00000
    489       9.3762      0.00000
    490       9.4074      0.00000
    491       9.4146      0.00000
    492       9.4389      0.00000
    493       9.4433      0.00000
    494       9.4523      0.00000
    495       9.4802      0.00000
    496       9.4852      0.00000
    497       9.5003      0.00000
    498       9.5092      0.00000
    499       9.5316      0.00000
    500       9.5437      0.00000
    501       9.5558      0.00000
    502       9.5711      0.00000
    503       9.5950      0.00000
    504       9.5972      0.00000
    505       9.6027      0.00000
    506       9.6309      0.00000
    507       9.6570      0.00000
    508       9.6656      0.00000
    509       9.6785      0.00000
    510       9.7163      0.00000
    511       9.7217      0.00000
    512       9.7274      0.00000
    513       9.7399      0.00000
    514       9.7569      0.00000
    515       9.7641      0.00000
    516       9.7742      0.00000
    517       9.7933      0.00000
    518       9.8067      0.00000
    519       9.8189      0.00000
    520       9.8414      0.00000
    521       9.8664      0.00000
    522       9.8912      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4767      2.00000
      2     -36.4748      2.00000
      3     -36.4745      2.00000
      4     -36.4711      2.00000
      5     -36.3876      2.00000
      6     -36.2104      2.00000
      7     -36.1551      2.00000
      8     -36.1322      2.00000
      9     -36.0754      2.00000
     10     -36.0411      2.00000
     11     -36.0006      2.00000
     12     -35.9728      2.00000
     13     -35.9693      2.00000
     14     -35.9693      2.00000
     15     -35.8733      2.00000
     16     -35.8557      2.00000
     17     -35.8531      2.00000
     18     -35.8530      2.00000
     19     -35.7781      2.00000
     20     -35.7619      2.00000
     21     -35.6979      2.00000
     22     -35.6567      2.00000
     23     -35.6539      2.00000
     24     -35.6539      2.00000
     25     -35.4683      2.00000
     26     -35.4651      2.00000
     27     -35.4651      2.00000
     28     -35.0727      2.00000
     29     -35.0643      2.00000
     30     -35.0643      2.00000
     31     -18.7384      2.00000
     32     -18.6694      2.00000
     33     -18.6154      2.00000
     34     -18.5867      2.00000
     35     -18.5110      2.00000
     36     -18.4797      2.00000
     37     -18.4026      2.00000
     38     -18.3208      2.00000
     39     -18.2784      2.00000
     40     -18.2157      2.00000
     41     -18.1797      2.00000
     42     -18.1342      2.00000
     43     -18.1199      2.00000
     44     -18.0999      2.00000
     45     -18.0866      2.00000
     46     -18.0469      2.00000
     47     -17.9586      2.00000
     48     -17.8977      2.00000
     49     -17.8324      2.00000
     50     -17.8161      2.00000
     51     -17.7560      2.00000
     52     -17.6864      2.00000
     53     -17.6638      2.00000
     54     -17.6039      2.00000
     55     -17.5915      2.00000
     56     -17.5805      2.00000
     57     -17.5690      2.00000
     58     -17.5547      2.00000
     59     -17.5192      2.00000
     60     -17.5026      2.00000
     61     -17.4579      2.00000
     62     -17.4526      2.00000
     63     -17.4257      2.00000
     64     -17.4065      2.00000
     65     -17.3763      2.00000
     66     -17.3495      2.00000
     67     -17.3315      2.00000
     68     -17.3183      2.00000
     69     -17.3072      2.00000
     70     -17.2881      2.00000
     71     -17.2758      2.00000
     72     -17.2683      2.00000
     73     -17.2568      2.00000
     74     -17.2414      2.00000
     75     -17.2298      2.00000
     76     -17.2227      2.00000
     77     -17.1872      2.00000
     78     -17.1723      2.00000
     79     -17.1535      2.00000
     80     -17.1452      2.00000
     81     -17.1386      2.00000
     82     -17.1221      2.00000
     83     -17.1136      2.00000
     84     -17.0969      2.00000
     85     -17.0877      2.00000
     86     -17.0786      2.00000
     87     -17.0709      2.00000
     88     -17.0627      2.00000
     89     -17.0579      2.00000
     90     -17.0500      2.00000
     91     -17.0386      2.00000
     92     -17.0228      2.00000
     93     -17.0124      2.00000
     94     -17.0023      2.00000
     95     -16.9873      2.00000
     96     -16.9791      2.00000
     97     -16.9583      2.00000
     98     -16.9495      2.00000
     99     -16.9280      2.00000
    100     -16.9250      2.00000
    101     -16.9071      2.00000
    102     -16.8952      2.00000
    103     -16.8818      2.00000
    104     -16.8764      2.00000
    105     -16.8715      2.00000
    106     -16.8536      2.00000
    107     -16.8456      2.00000
    108     -16.8285      2.00000
    109     -16.8186      2.00000
    110     -16.8020      2.00000
    111     -16.7791      2.00000
    112     -16.7710      2.00000
    113     -16.7603      2.00000
    114     -16.7542      2.00000
    115     -16.7355      2.00000
    116     -16.7174      2.00000
    117     -16.7113      2.00000
    118     -16.7030      2.00000
    119     -16.6799      2.00000
    120     -16.6406      2.00000
    121     -16.6245      2.00000
    122     -16.5985      2.00000
    123     -16.5757      2.00000
    124     -16.5719      2.00000
    125     -16.5507      2.00000
    126     -16.5205      2.00000
    127     -16.4785      2.00000
    128     -16.4288      2.00000
    129     -16.4205      2.00000
    130     -16.3912      2.00000
    131     -16.2988      2.00000
    132     -16.2913      2.00000
    133     -16.2781      2.00000
    134     -16.2724      2.00000
    135     -16.2466      2.00000
    136     -16.1892      2.00000
    137     -16.0807      2.00000
    138     -16.0417      2.00000
    139     -15.8516      2.00000
    140     -15.8319      2.00000
    141     -15.7845      2.00000
    142     -15.7294      2.00000
    143     -15.6929      2.00000
    144     -15.6751      2.00000
    145     -15.6504      2.00000
    146     -15.6282      2.00000
    147     -15.5979      2.00000
    148     -15.5459      2.00000
    149     -15.5255      2.00000
    150     -15.5049      2.00000
    151     -15.4912      2.00000
    152     -15.4607      2.00000
    153     -15.4492      2.00000
    154     -15.4439      2.00000
    155     -15.4232      2.00000
    156     -15.4204      2.00000
    157     -15.4148      2.00000
    158     -15.3992      2.00000
    159     -15.3816      2.00000
    160     -15.3133      2.00000
    161     -15.2999      2.00000
    162     -15.2956      2.00000
    163     -15.2736      2.00000
    164     -15.2537      2.00000
    165     -15.2366      2.00000
    166     -15.2310      2.00000
    167     -15.2064      2.00000
    168     -15.1926      2.00000
    169     -15.1758      2.00000
    170     -15.1633      2.00000
    171     -15.1355      2.00000
    172     -15.1290      2.00000
    173     -15.1130      2.00000
    174     -15.1035      2.00000
    175     -15.0800      2.00000
    176     -15.0597      2.00000
    177     -15.0462      2.00000
    178     -15.0261      2.00000
    179     -15.0159      2.00000
    180     -15.0146      2.00000
    181     -14.9967      2.00000
    182     -14.9735      2.00000
    183     -14.9623      2.00000
    184     -14.9531      2.00000
    185     -14.9448      2.00000
    186     -14.9235      2.00000
    187     -14.9117      2.00000
    188     -14.8790      2.00000
    189     -14.8633      2.00000
    190     -14.8580      2.00000
    191     -14.8318      2.00000
    192     -14.8009      2.00000
    193     -14.7914      2.00000
    194     -14.7754      2.00000
    195     -14.6628      2.00000
    196     -13.8825      2.00000
    197     -10.8812      2.00000
    198      -5.5077      2.00000
    199      -5.4263      2.00000
    200      -5.3565      2.00000
    201      -5.3046      2.00000
    202      -5.2065      2.00000
    203      -5.1820      2.00000
    204      -5.1262      2.00000
    205      -5.0296      2.00000
    206      -5.0101      2.00000
    207      -4.9536      2.00000
    208      -4.8822      2.00000
    209      -4.8541      2.00000
    210      -4.8320      2.00000
    211      -4.7581      2.00000
    212      -4.7344      2.00000
    213      -4.7119      2.00000
    214      -4.6377      2.00000
    215      -4.5770      2.00000
    216      -3.6561      2.00000
    217      -3.5547      2.00000
    218      -3.3898      2.00000
    219      -3.3567      2.00000
    220      -3.3104      2.00000
    221      -3.2571      2.00000
    222      -3.2059      2.00000
    223      -3.1737      2.00000
    224      -3.1684      2.00000
    225      -3.1183      2.00000
    226      -3.1082      2.00000
    227      -3.0828      2.00000
    228      -3.0671      2.00000
    229      -3.0468      2.00000
    230      -3.0104      2.00000
    231      -3.0045      2.00000
    232      -2.9795      2.00000
    233      -2.9701      2.00000
    234      -2.9346      2.00000
    235      -2.9262      2.00000
    236      -2.8970      2.00000
    237      -2.8823      2.00000
    238      -2.8496      2.00000
    239      -2.8139      2.00000
    240      -2.8083      2.00000
    241      -2.7860      2.00000
    242      -2.7833      2.00000
    243      -2.7627      2.00000
    244      -2.7385      2.00000
    245      -2.7361      2.00000
    246      -2.7072      2.00000
    247      -2.6866      2.00000
    248      -2.6473      2.00000
    249      -2.6342      2.00000
    250      -2.6204      2.00000
    251      -2.6116      2.00000
    252      -2.5757      2.00000
    253      -2.5652      2.00000
    254      -2.5602      2.00000
    255      -2.5164      2.00000
    256      -2.4979      2.00000
    257      -2.4786      2.00000
    258      -2.4588      2.00000
    259      -2.4387      2.00000
    260      -2.4228      2.00000
    261      -2.4048      2.00000
    262      -2.3904      2.00000
    263      -2.3509      2.00000
    264      -2.2997      2.00000
    265      -2.2663      2.00000
    266      -2.2561      2.00000
    267      -2.2067      2.00000
    268      -2.2029      2.00000
    269      -2.1410      2.00000
    270      -2.1302      2.00000
    271      -2.1117      2.00000
    272      -1.9810      2.00000
    273      -1.5051      2.00000
    274      -1.3703      2.00000
    275      -1.2808      2.00000
    276      -1.2124      2.00000
    277      -1.1852      2.00000
    278      -1.1679      2.00000
    279      -1.1524      2.00000
    280      -1.0468      2.00000
    281      -1.0044      2.00000
    282      -0.9870      2.00000
    283      -0.9577      2.00000
    284      -0.9368      2.00000
    285      -0.9045      2.00000
    286      -0.8732      2.00000
    287      -0.8512      2.00000
    288      -0.8337      2.00000
    289      -0.8169      2.00000
    290      -0.8059      2.00000
    291      -0.7860      2.00000
    292      -0.7713      2.00000
    293      -0.7601      2.00000
    294      -0.7497      2.00000
    295      -0.7151      2.00000
    296      -0.6995      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6386      2.00000
    300      -0.6110      2.00000
    301      -0.5962      2.00000
    302      -0.5733      2.00000
    303      -0.5606      2.00000
    304      -0.5360      2.00000
    305      -0.5238      2.00000
    306      -0.5156      2.00000
    307      -0.4914      2.00000
    308      -0.4760      2.00000
    309      -0.4505      2.00000
    310      -0.4446      2.00000
    311      -0.4299      2.00000
    312      -0.4134      2.00000
    313      -0.4115      2.00000
    314      -0.3796      2.00000
    315      -0.3629      2.00000
    316      -0.3564      2.00000
    317      -0.3391      2.00000
    318      -0.3313      2.00000
    319      -0.3107      2.00000
    320      -0.3077      2.00000
    321      -0.2860      2.00000
    322      -0.2475      2.00000
    323      -0.2393      2.00000
    324      -0.2186      2.00000
    325      -0.2126      2.00000
    326      -0.1954      2.00000
    327      -0.1844      2.00000
    328      -0.1793      2.00000
    329      -0.1499      2.00000
    330      -0.1331      2.00000
    331      -0.1156      2.00000
    332      -0.0919      2.00000
    333      -0.0822      2.00000
    334      -0.0657      2.00000
    335      -0.0509      2.00000
    336      -0.0444      2.00000
    337      -0.0113      2.00000
    338       0.0009      2.00000
    339       0.0345      2.00000
    340       0.0512      2.00000
    341       0.0621      2.00000
    342       0.0932      2.00000
    343       0.1122      2.00000
    344       0.1400      2.00000
    345       0.1778      2.00000
    346       0.1836      2.00000
    347       0.2043      2.00000
    348       0.2231      2.00000
    349       0.2517      2.00000
    350       0.2879      2.00000
    351       0.3191      2.00000
    352       0.3317      2.00000
    353       0.3606      2.00000
    354       0.3887      2.00000
    355       0.4332      2.00000
    356       0.4504      2.00000
    357       0.4642      2.00000
    358       0.5001      2.00000
    359       0.5381      2.00000
    360       0.5974      2.00000
    361       0.6088      2.00000
    362       0.6296      2.00000
    363       0.6345      2.00000
    364       0.6827      2.00000
    365       0.6882      2.00000
    366       0.7249      2.00000
    367       0.7829      2.00000
    368       0.7972      2.00000
    369       0.8282      2.00000
    370       0.8766      2.00000
    371       0.9020      2.00000
    372       0.9459      2.00000
    373       0.9541      2.00000
    374       0.9584      2.00000
    375       0.9815      2.00000
    376       0.9903      2.00000
    377       1.0214      2.00000
    378       1.0336      2.00000
    379       1.0472      2.00000
    380       1.0740      2.00000
    381       1.1262      2.00000
    382       1.1347      2.00000
    383       1.1452      2.00000
    384       1.1557      2.00000
    385       1.1608      2.00000
    386       1.1854      2.00000
    387       1.1951      2.00000
    388       1.2044      2.00000
    389       1.2388      2.00000
    390       1.2614      2.00000
    391       1.2854      2.00000
    392       1.3022      2.00000
    393       1.3185      2.00000
    394       1.3384      2.00000
    395       1.3521      2.00000
    396       1.3678      2.00000
    397       1.3728      2.00000
    398       1.3975      2.00000
    399       1.4138      2.00000
    400       1.4176      2.00000
    401       1.4335      2.00000
    402       1.4507      2.00000
    403       1.4657      2.00000
    404       1.4792      2.00000
    405       1.4836      2.00000
    406       1.5156      2.00000
    407       1.5473      2.00000
    408       1.5611      2.00000
    409       1.5809      2.00000
    410       1.5914      2.00000
    411       1.6109      2.00000
    412       1.6295      2.00000
    413       1.6402      2.00000
    414       1.6608      2.00000
    415       1.7035      2.00000
    416       1.7185      2.00000
    417       1.7275      2.00000
    418       1.7556      2.00000
    419       1.7768      2.00000
    420       1.7800      2.00000
    421       1.8402      2.00000
    422       1.8958      2.00000
    423       1.9497      2.00000
    424       1.9716      2.00000
    425       2.0110      2.00000
    426       2.8726      2.00000
    427       2.9279      2.00000
    428       3.0564      2.00000
    429       6.5098      0.00000
    430       7.7060      0.00000
    431       7.7766      0.00000
    432       7.8782      0.00000
    433       7.9821      0.00000
    434       8.1073      0.00000
    435       8.1214      0.00000
    436       8.1847      0.00000
    437       8.2938      0.00000
    438       8.3304      0.00000
    439       8.3679      0.00000
    440       8.3805      0.00000
    441       8.4125      0.00000
    442       8.4548      0.00000
    443       8.4871      0.00000
    444       8.5274      0.00000
    445       8.5404      0.00000
    446       8.5878      0.00000
    447       8.5954      0.00000
    448       8.6463      0.00000
    449       8.6556      0.00000
    450       8.6650      0.00000
    451       8.7194      0.00000
    452       8.7412      0.00000
    453       8.7696      0.00000
    454       8.7885      0.00000
    455       8.8062      0.00000
    456       8.8120      0.00000
    457       8.8596      0.00000
    458       8.8698      0.00000
    459       8.8725      0.00000
    460       8.9029      0.00000
    461       8.9229      0.00000
    462       8.9360      0.00000
    463       8.9459      0.00000
    464       8.9808      0.00000
    465       9.0047      0.00000
    466       9.0090      0.00000
    467       9.0252      0.00000
    468       9.0512      0.00000
    469       9.0714      0.00000
    470       9.0969      0.00000
    471       9.1269      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1626      0.00000
    475       9.1795      0.00000
    476       9.1947      0.00000
    477       9.2045      0.00000
    478       9.2144      0.00000
    479       9.2271      0.00000
    480       9.2419      0.00000
    481       9.2675      0.00000
    482       9.2808      0.00000
    483       9.2843      0.00000
    484       9.3023      0.00000
    485       9.3118      0.00000
    486       9.3247      0.00000
    487       9.3309      0.00000
    488       9.3585      0.00000
    489       9.3762      0.00000
    490       9.4074      0.00000
    491       9.4146      0.00000
    492       9.4389      0.00000
    493       9.4433      0.00000
    494       9.4523      0.00000
    495       9.4802      0.00000
    496       9.4852      0.00000
    497       9.5003      0.00000
    498       9.5092      0.00000
    499       9.5316      0.00000
    500       9.5437      0.00000
    501       9.5558      0.00000
    502       9.5711      0.00000
    503       9.5950      0.00000
    504       9.5972      0.00000
    505       9.6027      0.00000
    506       9.6309      0.00000
    507       9.6570      0.00000
    508       9.6656      0.00000
    509       9.6785      0.00000
    510       9.7163      0.00000
    511       9.7217      0.00000
    512       9.7274      0.00000
    513       9.7399      0.00000
    514       9.7569      0.00000
    515       9.7641      0.00000
    516       9.7742      0.00000
    517       9.7933      0.00000
    518       9.8066      0.00000
    519       9.8188      0.00000
    520       9.8391      0.00000
    521       9.8643      0.00000
    522       9.8821      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4767      2.00000
      2     -36.4748      2.00000
      3     -36.4745      2.00000
      4     -36.4711      2.00000
      5     -36.3876      2.00000
      6     -36.2104      2.00000
      7     -36.1551      2.00000
      8     -36.1322      2.00000
      9     -36.0754      2.00000
     10     -36.0411      2.00000
     11     -36.0006      2.00000
     12     -35.9728      2.00000
     13     -35.9693      2.00000
     14     -35.9693      2.00000
     15     -35.8733      2.00000
     16     -35.8557      2.00000
     17     -35.8531      2.00000
     18     -35.8530      2.00000
     19     -35.7781      2.00000
     20     -35.7619      2.00000
     21     -35.6979      2.00000
     22     -35.6567      2.00000
     23     -35.6539      2.00000
     24     -35.6539      2.00000
     25     -35.4683      2.00000
     26     -35.4651      2.00000
     27     -35.4651      2.00000
     28     -35.0727      2.00000
     29     -35.0643      2.00000
     30     -35.0643      2.00000
     31     -18.7384      2.00000
     32     -18.6694      2.00000
     33     -18.6154      2.00000
     34     -18.5867      2.00000
     35     -18.5110      2.00000
     36     -18.4797      2.00000
     37     -18.4026      2.00000
     38     -18.3208      2.00000
     39     -18.2784      2.00000
     40     -18.2157      2.00000
     41     -18.1797      2.00000
     42     -18.1342      2.00000
     43     -18.1199      2.00000
     44     -18.0999      2.00000
     45     -18.0866      2.00000
     46     -18.0469      2.00000
     47     -17.9586      2.00000
     48     -17.8977      2.00000
     49     -17.8324      2.00000
     50     -17.8161      2.00000
     51     -17.7560      2.00000
     52     -17.6864      2.00000
     53     -17.6638      2.00000
     54     -17.6039      2.00000
     55     -17.5915      2.00000
     56     -17.5805      2.00000
     57     -17.5690      2.00000
     58     -17.5547      2.00000
     59     -17.5192      2.00000
     60     -17.5026      2.00000
     61     -17.4579      2.00000
     62     -17.4526      2.00000
     63     -17.4257      2.00000
     64     -17.4065      2.00000
     65     -17.3763      2.00000
     66     -17.3495      2.00000
     67     -17.3315      2.00000
     68     -17.3183      2.00000
     69     -17.3072      2.00000
     70     -17.2881      2.00000
     71     -17.2758      2.00000
     72     -17.2683      2.00000
     73     -17.2568      2.00000
     74     -17.2414      2.00000
     75     -17.2298      2.00000
     76     -17.2227      2.00000
     77     -17.1872      2.00000
     78     -17.1723      2.00000
     79     -17.1535      2.00000
     80     -17.1452      2.00000
     81     -17.1386      2.00000
     82     -17.1221      2.00000
     83     -17.1136      2.00000
     84     -17.0969      2.00000
     85     -17.0877      2.00000
     86     -17.0786      2.00000
     87     -17.0709      2.00000
     88     -17.0627      2.00000
     89     -17.0579      2.00000
     90     -17.0500      2.00000
     91     -17.0386      2.00000
     92     -17.0228      2.00000
     93     -17.0124      2.00000
     94     -17.0023      2.00000
     95     -16.9873      2.00000
     96     -16.9791      2.00000
     97     -16.9583      2.00000
     98     -16.9495      2.00000
     99     -16.9280      2.00000
    100     -16.9250      2.00000
    101     -16.9071      2.00000
    102     -16.8952      2.00000
    103     -16.8818      2.00000
    104     -16.8764      2.00000
    105     -16.8715      2.00000
    106     -16.8536      2.00000
    107     -16.8456      2.00000
    108     -16.8285      2.00000
    109     -16.8186      2.00000
    110     -16.8020      2.00000
    111     -16.7791      2.00000
    112     -16.7710      2.00000
    113     -16.7603      2.00000
    114     -16.7542      2.00000
    115     -16.7355      2.00000
    116     -16.7174      2.00000
    117     -16.7113      2.00000
    118     -16.7030      2.00000
    119     -16.6799      2.00000
    120     -16.6406      2.00000
    121     -16.6245      2.00000
    122     -16.5985      2.00000
    123     -16.5757      2.00000
    124     -16.5719      2.00000
    125     -16.5507      2.00000
    126     -16.5205      2.00000
    127     -16.4785      2.00000
    128     -16.4288      2.00000
    129     -16.4205      2.00000
    130     -16.3912      2.00000
    131     -16.2988      2.00000
    132     -16.2913      2.00000
    133     -16.2781      2.00000
    134     -16.2724      2.00000
    135     -16.2466      2.00000
    136     -16.1892      2.00000
    137     -16.0807      2.00000
    138     -16.0417      2.00000
    139     -15.8516      2.00000
    140     -15.8319      2.00000
    141     -15.7845      2.00000
    142     -15.7294      2.00000
    143     -15.6929      2.00000
    144     -15.6751      2.00000
    145     -15.6504      2.00000
    146     -15.6282      2.00000
    147     -15.5979      2.00000
    148     -15.5459      2.00000
    149     -15.5255      2.00000
    150     -15.5049      2.00000
    151     -15.4912      2.00000
    152     -15.4607      2.00000
    153     -15.4492      2.00000
    154     -15.4439      2.00000
    155     -15.4232      2.00000
    156     -15.4204      2.00000
    157     -15.4148      2.00000
    158     -15.3992      2.00000
    159     -15.3816      2.00000
    160     -15.3133      2.00000
    161     -15.2999      2.00000
    162     -15.2956      2.00000
    163     -15.2736      2.00000
    164     -15.2537      2.00000
    165     -15.2366      2.00000
    166     -15.2310      2.00000
    167     -15.2064      2.00000
    168     -15.1926      2.00000
    169     -15.1758      2.00000
    170     -15.1633      2.00000
    171     -15.1355      2.00000
    172     -15.1290      2.00000
    173     -15.1130      2.00000
    174     -15.1035      2.00000
    175     -15.0800      2.00000
    176     -15.0597      2.00000
    177     -15.0462      2.00000
    178     -15.0261      2.00000
    179     -15.0159      2.00000
    180     -15.0146      2.00000
    181     -14.9967      2.00000
    182     -14.9735      2.00000
    183     -14.9623      2.00000
    184     -14.9531      2.00000
    185     -14.9448      2.00000
    186     -14.9235      2.00000
    187     -14.9117      2.00000
    188     -14.8790      2.00000
    189     -14.8633      2.00000
    190     -14.8580      2.00000
    191     -14.8318      2.00000
    192     -14.8009      2.00000
    193     -14.7914      2.00000
    194     -14.7754      2.00000
    195     -14.6628      2.00000
    196     -13.8825      2.00000
    197     -10.8812      2.00000
    198      -5.5077      2.00000
    199      -5.4263      2.00000
    200      -5.3565      2.00000
    201      -5.3046      2.00000
    202      -5.2065      2.00000
    203      -5.1820      2.00000
    204      -5.1262      2.00000
    205      -5.0296      2.00000
    206      -5.0101      2.00000
    207      -4.9536      2.00000
    208      -4.8822      2.00000
    209      -4.8541      2.00000
    210      -4.8320      2.00000
    211      -4.7581      2.00000
    212      -4.7344      2.00000
    213      -4.7119      2.00000
    214      -4.6377      2.00000
    215      -4.5770      2.00000
    216      -3.6561      2.00000
    217      -3.5547      2.00000
    218      -3.3898      2.00000
    219      -3.3567      2.00000
    220      -3.3104      2.00000
    221      -3.2571      2.00000
    222      -3.2059      2.00000
    223      -3.1737      2.00000
    224      -3.1684      2.00000
    225      -3.1183      2.00000
    226      -3.1082      2.00000
    227      -3.0828      2.00000
    228      -3.0671      2.00000
    229      -3.0468      2.00000
    230      -3.0104      2.00000
    231      -3.0045      2.00000
    232      -2.9795      2.00000
    233      -2.9701      2.00000
    234      -2.9346      2.00000
    235      -2.9262      2.00000
    236      -2.8970      2.00000
    237      -2.8823      2.00000
    238      -2.8496      2.00000
    239      -2.8139      2.00000
    240      -2.8083      2.00000
    241      -2.7860      2.00000
    242      -2.7833      2.00000
    243      -2.7627      2.00000
    244      -2.7385      2.00000
    245      -2.7361      2.00000
    246      -2.7072      2.00000
    247      -2.6866      2.00000
    248      -2.6473      2.00000
    249      -2.6342      2.00000
    250      -2.6204      2.00000
    251      -2.6116      2.00000
    252      -2.5757      2.00000
    253      -2.5652      2.00000
    254      -2.5602      2.00000
    255      -2.5164      2.00000
    256      -2.4979      2.00000
    257      -2.4786      2.00000
    258      -2.4588      2.00000
    259      -2.4387      2.00000
    260      -2.4228      2.00000
    261      -2.4048      2.00000
    262      -2.3904      2.00000
    263      -2.3509      2.00000
    264      -2.2997      2.00000
    265      -2.2663      2.00000
    266      -2.2561      2.00000
    267      -2.2067      2.00000
    268      -2.2028      2.00000
    269      -2.1410      2.00000
    270      -2.1302      2.00000
    271      -2.1117      2.00000
    272      -1.9810      2.00000
    273      -1.5051      2.00000
    274      -1.3703      2.00000
    275      -1.2808      2.00000
    276      -1.2124      2.00000
    277      -1.1852      2.00000
    278      -1.1679      2.00000
    279      -1.1524      2.00000
    280      -1.0468      2.00000
    281      -1.0044      2.00000
    282      -0.9870      2.00000
    283      -0.9577      2.00000
    284      -0.9368      2.00000
    285      -0.9045      2.00000
    286      -0.8732      2.00000
    287      -0.8512      2.00000
    288      -0.8337      2.00000
    289      -0.8169      2.00000
    290      -0.8059      2.00000
    291      -0.7860      2.00000
    292      -0.7713      2.00000
    293      -0.7601      2.00000
    294      -0.7497      2.00000
    295      -0.7151      2.00000
    296      -0.6995      2.00000
    297      -0.6872      2.00000
    298      -0.6492      2.00000
    299      -0.6386      2.00000
    300      -0.6110      2.00000
    301      -0.5962      2.00000
    302      -0.5733      2.00000
    303      -0.5606      2.00000
    304      -0.5360      2.00000
    305      -0.5238      2.00000
    306      -0.5156      2.00000
    307      -0.4914      2.00000
    308      -0.4760      2.00000
    309      -0.4505      2.00000
    310      -0.4446      2.00000
    311      -0.4299      2.00000
    312      -0.4134      2.00000
    313      -0.4115      2.00000
    314      -0.3797      2.00000
    315      -0.3629      2.00000
    316      -0.3564      2.00000
    317      -0.3391      2.00000
    318      -0.3313      2.00000
    319      -0.3107      2.00000
    320      -0.3077      2.00000
    321      -0.2860      2.00000
    322      -0.2475      2.00000
    323      -0.2393      2.00000
    324      -0.2186      2.00000
    325      -0.2126      2.00000
    326      -0.1954      2.00000
    327      -0.1844      2.00000
    328      -0.1793      2.00000
    329      -0.1499      2.00000
    330      -0.1331      2.00000
    331      -0.1156      2.00000
    332      -0.0919      2.00000
    333      -0.0822      2.00000
    334      -0.0657      2.00000
    335      -0.0509      2.00000
    336      -0.0444      2.00000
    337      -0.0113      2.00000
    338       0.0009      2.00000
    339       0.0345      2.00000
    340       0.0512      2.00000
    341       0.0621      2.00000
    342       0.0932      2.00000
    343       0.1122      2.00000
    344       0.1400      2.00000
    345       0.1778      2.00000
    346       0.1836      2.00000
    347       0.2043      2.00000
    348       0.2231      2.00000
    349       0.2517      2.00000
    350       0.2879      2.00000
    351       0.3191      2.00000
    352       0.3317      2.00000
    353       0.3606      2.00000
    354       0.3887      2.00000
    355       0.4332      2.00000
    356       0.4504      2.00000
    357       0.4642      2.00000
    358       0.5001      2.00000
    359       0.5381      2.00000
    360       0.5974      2.00000
    361       0.6088      2.00000
    362       0.6296      2.00000
    363       0.6345      2.00000
    364       0.6827      2.00000
    365       0.6882      2.00000
    366       0.7249      2.00000
    367       0.7829      2.00000
    368       0.7972      2.00000
    369       0.8282      2.00000
    370       0.8767      2.00000
    371       0.9020      2.00000
    372       0.9459      2.00000
    373       0.9541      2.00000
    374       0.9584      2.00000
    375       0.9815      2.00000
    376       0.9903      2.00000
    377       1.0214      2.00000
    378       1.0336      2.00000
    379       1.0472      2.00000
    380       1.0740      2.00000
    381       1.1262      2.00000
    382       1.1347      2.00000
    383       1.1452      2.00000
    384       1.1557      2.00000
    385       1.1608      2.00000
    386       1.1854      2.00000
    387       1.1951      2.00000
    388       1.2044      2.00000
    389       1.2388      2.00000
    390       1.2614      2.00000
    391       1.2854      2.00000
    392       1.3022      2.00000
    393       1.3185      2.00000
    394       1.3384      2.00000
    395       1.3521      2.00000
    396       1.3678      2.00000
    397       1.3728      2.00000
    398       1.3975      2.00000
    399       1.4138      2.00000
    400       1.4176      2.00000
    401       1.4335      2.00000
    402       1.4507      2.00000
    403       1.4657      2.00000
    404       1.4792      2.00000
    405       1.4836      2.00000
    406       1.5156      2.00000
    407       1.5473      2.00000
    408       1.5611      2.00000
    409       1.5809      2.00000
    410       1.5914      2.00000
    411       1.6109      2.00000
    412       1.6295      2.00000
    413       1.6402      2.00000
    414       1.6608      2.00000
    415       1.7035      2.00000
    416       1.7185      2.00000
    417       1.7275      2.00000
    418       1.7556      2.00000
    419       1.7768      2.00000
    420       1.7800      2.00000
    421       1.8402      2.00000
    422       1.8958      2.00000
    423       1.9497      2.00000
    424       1.9716      2.00000
    425       2.0110      2.00000
    426       2.8726      2.00000
    427       2.9279      2.00000
    428       3.0564      2.00000
    429       6.5098      0.00000
    430       7.7060      0.00000
    431       7.7766      0.00000
    432       7.8782      0.00000
    433       7.9821      0.00000
    434       8.1073      0.00000
    435       8.1214      0.00000
    436       8.1847      0.00000
    437       8.2938      0.00000
    438       8.3304      0.00000
    439       8.3679      0.00000
    440       8.3805      0.00000
    441       8.4125      0.00000
    442       8.4548      0.00000
    443       8.4871      0.00000
    444       8.5274      0.00000
    445       8.5404      0.00000
    446       8.5878      0.00000
    447       8.5954      0.00000
    448       8.6463      0.00000
    449       8.6556      0.00000
    450       8.6650      0.00000
    451       8.7194      0.00000
    452       8.7412      0.00000
    453       8.7696      0.00000
    454       8.7885      0.00000
    455       8.8062      0.00000
    456       8.8120      0.00000
    457       8.8596      0.00000
    458       8.8698      0.00000
    459       8.8725      0.00000
    460       8.9029      0.00000
    461       8.9229      0.00000
    462       8.9360      0.00000
    463       8.9459      0.00000
    464       8.9808      0.00000
    465       9.0047      0.00000
    466       9.0090      0.00000
    467       9.0252      0.00000
    468       9.0512      0.00000
    469       9.0713      0.00000
    470       9.0969      0.00000
    471       9.1269      0.00000
    472       9.1417      0.00000
    473       9.1469      0.00000
    474       9.1626      0.00000
    475       9.1795      0.00000
    476       9.1947      0.00000
    477       9.2045      0.00000
    478       9.2144      0.00000
    479       9.2271      0.00000
    480       9.2419      0.00000
    481       9.2675      0.00000
    482       9.2808      0.00000
    483       9.2843      0.00000
    484       9.3023      0.00000
    485       9.3118      0.00000
    486       9.3247      0.00000
    487       9.3309      0.00000
    488       9.3585      0.00000
    489       9.3762      0.00000
    490       9.4074      0.00000
    491       9.4146      0.00000
    492       9.4389      0.00000
    493       9.4433      0.00000
    494       9.4523      0.00000
    495       9.4802      0.00000
    496       9.4852      0.00000
    497       9.5003      0.00000
    498       9.5092      0.00000
    499       9.5316      0.00000
    500       9.5437      0.00000
    501       9.5558      0.00000
    502       9.5711      0.00000
    503       9.5950      0.00000
    504       9.5972      0.00000
    505       9.6027      0.00000
    506       9.6309      0.00000
    507       9.6570      0.00000
    508       9.6656      0.00000
    509       9.6785      0.00000
    510       9.7163      0.00000
    511       9.7216      0.00000
    512       9.7274      0.00000
    513       9.7399      0.00000
    514       9.7569      0.00000
    515       9.7641      0.00000
    516       9.7742      0.00000
    517       9.7932      0.00000
    518       9.8066      0.00000
    519       9.8190      0.00000
    520       9.8389      0.00000
    521       9.8742      0.00000
    522       9.8842      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
 12.370 -15.067   0.024  -0.065  -0.042  -0.030   0.082   0.052
-15.067  18.371  -0.030   0.082   0.053   0.038  -0.104  -0.067
  0.024  -0.030  -8.559   0.026   0.019  10.298  -0.035  -0.026
 -0.065   0.082   0.026  -8.638  -0.052  -0.035  10.403   0.069
 -0.042   0.053   0.019  -0.052  -8.587  -0.026   0.069  10.334
 -0.030   0.038  10.298  -0.035  -0.026 -12.239   0.048   0.035
  0.082  -0.104  -0.035  10.403   0.069   0.048 -12.380  -0.093
  0.052  -0.067  -0.026   0.069  10.334   0.035  -0.093 -12.289
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.089   0.246   0.159  -0.038   0.108   0.070
  0.522   0.137  -0.084   0.231   0.148  -0.021   0.060   0.039
 -0.089  -0.084   2.212  -0.038  -0.042   0.263  -0.037  -0.030
  0.246   0.231  -0.038   2.380   0.109  -0.037   0.380   0.078
  0.159   0.148  -0.042   0.109   2.258  -0.030   0.078   0.302
 -0.038  -0.021   0.263  -0.037  -0.030   0.036  -0.011  -0.008
  0.108   0.060  -0.037   0.380   0.078  -0.011   0.071   0.023
  0.070   0.039  -0.030   0.078   0.302  -0.008   0.023   0.047


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.42: real time    0.42
    STRESS:  cpu time    1.27: real time    1.27
    FORCOR:  cpu time    0.04: real time    0.04
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3115.06644  3115.06644  3115.06644
  Ewald  -16534.67829-16534.67834-15383.49027     0.00243    -0.00404    -0.00097
  Hartree  5746.77295  5746.77358  6352.79313     0.00227    -0.00212    -0.00016
  E(xc)   -4016.80814 -4016.80827 -4012.49292    -0.00011    -0.00001    -0.00000
  Local   -2325.66568 -2325.66946 -4043.53159    -0.00745     0.00599     0.00112
  n-local -2152.95391 -2152.95366 -2165.11986     0.00114    -0.00004    -0.00007
  augment  1155.40103  1155.40323  1157.98327     0.00107     0.00002     0.00001
  Kinetic 14970.12050 14970.11997 14933.03525    -0.00051     0.00025     0.00012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.74510   -42.74651   -45.75655    -0.00117     0.00006     0.00005
  in kB     -41.79928   -41.80066   -44.74409    -0.00115     0.00005     0.00005
  external pressure =      -42.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.937E+02 0.278E+01 0.110E+03   -.111E+03 0.694E+01 -.136E+03   0.170E+02 -.973E+01 0.264E+02   -.217E-03 -.315E-04 -.675E-04
   0.826E+02 0.598E+01 0.628E+02   -.998E+02 0.360E+01 -.905E+02   0.172E+02 -.958E+01 0.277E+02   -.313E-03 -.449E-04 0.232E-03
   0.133E+03 0.184E+02 0.135E+03   -.150E+03 -.850E+01 -.161E+03   0.175E+02 -.989E+01 0.263E+02   -.264E-03 -.106E-03 -.223E-03
   -.744E+02 0.253E+01 -.139E+03   0.902E+02 -.131E+02 0.167E+03   -.158E+02 0.106E+02 -.281E+02   0.319E-03 0.108E-03 0.407E-03
   -.152E+03 -.804E+01 -.694E+02   0.169E+03 -.202E+01 0.966E+02   -.174E+02 0.101E+02 -.272E+02   0.257E-03 0.417E-05 -.433E-03
   -.892E+02 -.305E+01 -.886E+02   0.106E+03 -.721E+01 0.116E+03   -.168E+02 0.103E+02 -.279E+02   0.268E-03 0.637E-04 0.125E-03
   -.492E+02 0.797E+02 0.110E+03   0.493E+02 -.993E+02 -.136E+03   -.640E-01 0.196E+02 0.264E+02   0.135E-03 -.172E-03 -.664E-04
   -.465E+02 0.686E+02 0.628E+02   0.468E+02 -.883E+02 -.905E+02   -.308E+00 0.197E+02 0.277E+02   0.198E-03 -.254E-03 0.235E-03
   -.822E+02 0.106E+03 0.135E+03   0.824E+02 -.126E+03 -.161E+03   -.169E+00 0.201E+02 0.263E+02   0.223E-03 -.177E-03 -.223E-03
   0.350E+02 -.657E+02 -.139E+03   -.337E+02 0.847E+02 0.167E+03   -.126E+01 -.190E+02 -.281E+02   -.254E-03 0.224E-03 0.406E-03
   0.828E+02 -.127E+03 -.694E+02   -.828E+02 0.147E+03 0.966E+02   -.435E-02 -.201E+02 -.272E+02   -.133E-03 0.221E-03 -.434E-03
   0.472E+02 -.757E+02 -.886E+02   -.468E+02 0.954E+02 0.116E+03   -.490E+00 -.197E+02 -.279E+02   -.188E-03 0.201E-03 0.125E-03
   -.444E+02 -.825E+02 0.110E+03   0.613E+02 0.923E+02 -.136E+03   -.169E+02 -.984E+01 0.264E+02   0.815E-04 0.202E-03 -.668E-04
   -.361E+02 -.745E+02 0.628E+02   0.530E+02 0.847E+02 -.905E+02   -.169E+02 -.101E+02 0.277E+02   0.117E-03 0.295E-03 0.235E-03
   -.504E+02 -.124E+03 0.135E+03   0.677E+02 0.134E+03 -.161E+03   -.173E+02 -.102E+02 0.263E+02   0.401E-04 0.282E-03 -.224E-03
   0.394E+02 0.632E+02 -.139E+03   -.565E+02 -.716E+02 0.167E+03   0.171E+02 0.841E+01 -.281E+02   -.658E-04 -.333E-03 0.404E-03
   0.689E+02 0.135E+03 -.694E+02   -.863E+02 -.145E+03 0.966E+02   0.174E+02 0.101E+02 -.272E+02   -.125E-03 -.225E-03 -.433E-03
   0.420E+02 0.788E+02 -.886E+02   -.592E+02 -.882E+02 0.116E+03   0.173E+02 0.941E+01 -.279E+02   -.796E-04 -.265E-03 0.126E-03
   -.942E+02 -.360E+01 0.900E+02   0.112E+03 -.579E+01 -.116E+03   -.176E+02 0.939E+01 0.263E+02   0.125E-03 -.137E-04 -.196E-03
   -.151E+03 -.153E+02 0.743E+02   0.170E+03 0.687E+01 -.103E+03   -.190E+02 0.845E+01 0.287E+02   0.163E-03 -.130E-03 -.409E-03
   -.932E+02 -.130E+01 0.132E+03   0.110E+03 -.842E+01 -.158E+03   -.170E+02 0.972E+01 0.265E+02   0.263E-03 0.444E-04 0.149E-03
   0.882E+02 0.302E+01 -.109E+03   -.105E+03 0.711E+01 0.137E+03   0.169E+02 -.101E+02 -.280E+02   -.191E-03 -.153E-04 -.482E-04
   0.124E+03 0.128E+02 -.133E+03   -.141E+03 -.226E+01 0.158E+03   0.169E+02 -.106E+02 -.249E+02   -.177E-03 -.152E-03 -.167E-03
   0.927E+02 0.725E+01 -.671E+02   -.110E+03 0.265E+01 0.949E+02   0.169E+02 -.990E+01 -.279E+02   -.370E-03 -.955E-04 0.283E-03
   0.502E+02 -.798E+02 0.900E+02   -.509E+02 0.997E+02 -.116E+03   0.654E+00 -.199E+02 0.263E+02   -.500E-04 0.114E-03 -.195E-03
   0.890E+02 -.123E+03 0.743E+02   -.912E+02 0.144E+03 -.103E+03   0.217E+01 -.207E+02 0.287E+02   0.318E-04 0.206E-03 -.408E-03
   0.477E+02 -.801E+02 0.132E+03   -.479E+02 0.997E+02 -.158E+03   0.108E+00 -.196E+02 0.265E+02   -.170E-03 0.207E-03 0.149E-03
   -.467E+02 0.749E+02 -.109E+03   0.464E+02 -.945E+02 0.137E+03   0.347E+00 0.197E+02 -.280E+02   0.108E-03 -.158E-03 -.479E-04
   -.732E+02 0.101E+03 -.133E+03   0.725E+02 -.121E+03 0.158E+03   0.711E+00 0.199E+02 -.249E+02   0.221E-03 -.776E-04 -.165E-03
   -.526E+02 0.766E+02 -.671E+02   0.525E+02 -.963E+02 0.949E+02   0.104E+00 0.196E+02 -.279E+02   0.268E-03 -.274E-03 0.282E-03
   0.440E+02 0.834E+02 0.900E+02   -.609E+02 -.939E+02 -.116E+03   0.169E+02 0.105E+02 0.263E+02   -.748E-04 -.101E-03 -.196E-03
   0.624E+02 0.139E+03 0.743E+02   -.792E+02 -.151E+03 -.103E+03   0.168E+02 0.122E+02 0.287E+02   -.194E-03 -.752E-04 -.407E-03
   0.455E+02 0.814E+02 0.132E+03   -.624E+02 -.913E+02 -.158E+03   0.169E+02 0.991E+01 0.265E+02   -.929E-04 -.251E-03 0.149E-03
   -.415E+02 -.779E+02 -.109E+03   0.587E+02 0.874E+02 0.137E+03   -.172E+02 -.953E+01 -.280E+02   0.825E-04 0.173E-03 -.466E-04
   -.510E+02 -.114E+03 -.133E+03   0.686E+02 0.123E+03 0.158E+03   -.176E+02 -.932E+01 -.249E+02   -.436E-04 0.233E-03 -.166E-03
   -.401E+02 -.839E+02 -.671E+02   0.571E+02 0.936E+02 0.949E+02   -.171E+02 -.972E+01 -.279E+02   0.102E-03 0.368E-03 0.282E-03
   -.631E+02 -.243E+02 0.356E+01   0.888E+02 0.436E+02 -.354E+01   -.257E+02 -.193E+02 -.132E-01   -.321E-05 -.110E-03 -.114E-03
   -.681E+02 -.162E+02 -.428E+02   0.944E+02 0.348E+02 0.426E+02   -.262E+02 -.186E+02 0.227E+00   0.244E-04 -.817E-04 0.184E-03
   -.672E+02 -.188E+02 0.376E+02   0.931E+02 0.380E+02 -.375E+02   -.259E+02 -.192E+02 -.757E-01   -.124E-04 -.166E-03 -.408E-04
   0.631E+02 0.229E+02 -.171E+02   -.890E+02 -.420E+02 0.173E+02   0.258E+02 0.190E+02 -.248E+00   -.154E-04 0.155E-03 0.141E-03
   0.549E+02 0.135E+02 -.631E+00   -.789E+02 -.349E+02 0.498E+00   0.239E+02 0.214E+02 0.135E+00   0.136E-03 0.264E-03 -.357E-03
   0.634E+02 0.246E+02 0.201E+02   -.891E+02 -.440E+02 -.199E+02   0.257E+02 0.193E+02 -.244E+00   -.272E-04 0.146E-03 0.182E-03
   0.526E+02 -.425E+02 0.356E+01   -.821E+02 0.551E+02 -.354E+01   0.295E+02 -.126E+02 -.131E-01   0.953E-04 0.504E-04 -.114E-03
   0.481E+02 -.509E+02 -.428E+02   -.773E+02 0.643E+02 0.426E+02   0.292E+02 -.134E+02 0.227E+00   0.569E-04 0.623E-04 0.185E-03
   0.499E+02 -.488E+02 0.376E+02   -.795E+02 0.616E+02 -.375E+02   0.295E+02 -.128E+02 -.757E-01   0.150E-03 0.719E-04 -.410E-04
   -.514E+02 0.432E+02 -.171E+02   0.808E+02 -.560E+02 0.173E+02   -.294E+02 0.129E+02 -.248E+00   -.127E-03 -.904E-04 0.142E-03
   -.391E+02 0.408E+02 -.631E+00   0.697E+02 -.508E+02 0.497E+00   -.305E+02 0.100E+02 0.135E+00   -.296E-03 -.127E-04 -.357E-03
   -.531E+02 0.426E+02 0.201E+02   0.826E+02 -.552E+02 -.199E+02   -.296E+02 0.126E+02 -.244E+00   -.113E-03 -.967E-04 0.182E-03
   0.105E+02 0.668E+02 0.356E+01   -.664E+01 -.987E+02 -.354E+01   -.387E+01 0.319E+02 -.132E-01   -.924E-04 0.578E-04 -.115E-03
   0.200E+02 0.671E+02 -.428E+02   -.171E+02 -.991E+02 0.426E+02   -.296E+01 0.320E+02 0.227E+00   -.812E-04 0.183E-04 0.185E-03
   0.173E+02 0.676E+02 0.376E+02   -.136E+02 -.996E+02 -.375E+02   -.368E+01 0.320E+02 -.757E-01   -.137E-03 0.933E-04 -.407E-04
   -.117E+02 -.661E+02 -.171E+02   0.812E+01 0.980E+02 0.173E+02   0.356E+01 -.319E+02 -.248E+00   0.141E-03 -.618E-04 0.142E-03
   -.158E+02 -.543E+02 -.631E+00   0.920E+01 0.858E+02 0.497E+00   0.660E+01 -.314E+02 0.135E+00   0.160E-03 -.250E-03 -.357E-03
   -.104E+02 -.673E+02 0.201E+02   0.650E+01 0.992E+02 -.199E+02   0.388E+01 -.319E+02 -.244E+00   0.140E-03 -.493E-04 0.182E-03
   -.856E+02 0.116E+02 0.439E+01   0.114E+03 0.325E+01 -.461E+01   -.284E+02 -.149E+02 0.225E+00   -.399E-04 -.577E-04 -.839E-04
   -.103E+03 0.319E+02 -.380E+02   0.133E+03 -.174E+02 0.376E+02   -.301E+02 -.145E+02 0.406E+00   -.138E-04 -.774E-04 -.450E-04
   -.896E+02 0.188E+02 0.328E+02   0.118E+03 -.378E+01 -.328E+02   -.285E+02 -.150E+02 0.242E-01   -.101E-03 -.152E-03 0.873E-04
   0.872E+02 -.135E+02 -.140E+02   -.116E+03 -.114E+01 0.130E+02   0.287E+02 0.146E+02 0.102E+01   0.141E-03 0.168E-03 0.203E-03
   0.710E+02 0.852E+01 0.116E+01   -.970E+02 -.246E+02 -.184E+01   0.260E+02 0.160E+02 0.672E+00   -.434E-04 -.142E-03 -.304E-03
   0.851E+02 -.107E+02 0.241E+02   -.113E+03 -.422E+01 -.244E+02   0.283E+02 0.149E+02 0.324E+00   0.462E-04 0.118E-03 0.213E-03
   0.327E+02 -.799E+02 0.439E+01   -.598E+02 0.970E+02 -.461E+01   0.270E+02 -.171E+02 0.225E+00   0.708E-04 -.551E-05 -.840E-04
   0.237E+02 -.105E+03 -.380E+02   -.513E+02 0.124E+03 0.376E+02   0.276E+02 -.189E+02 0.406E+00   0.772E-04 0.255E-04 -.435E-04
   0.285E+02 -.870E+02 0.328E+02   -.558E+02 0.104E+03 -.328E+02   0.273E+02 -.172E+02 0.242E-01   0.183E-03 -.124E-04 0.866E-04
   -.319E+02 0.822E+02 -.140E+02   0.589E+02 -.998E+02 0.130E+02   -.270E+02 0.176E+02 0.102E+01   -.216E-03 0.365E-04 0.201E-03
   -.429E+02 0.572E+02 0.116E+01   0.698E+02 -.717E+02 -.183E+01   -.269E+02 0.145E+02 0.672E+00   0.145E-03 0.325E-04 -.304E-03
   -.333E+02 0.791E+02 0.241E+02   0.604E+02 -.962E+02 -.244E+02   -.271E+02 0.171E+02 0.324E+00   -.124E-03 -.182E-04 0.212E-03
   0.528E+02 0.683E+02 0.439E+01   -.541E+02 -.100E+03 -.461E+01   0.131E+01 0.320E+02 0.225E+00   -.299E-04 0.637E-04 -.836E-04
   0.789E+02 0.729E+02 -.380E+02   -.814E+02 -.106E+03 0.376E+02   0.253E+01 0.333E+02 0.406E+00   -.595E-04 0.523E-04 -.446E-04
   0.611E+02 0.682E+02 0.328E+02   -.623E+02 -.100E+03 -.328E+02   0.127E+01 0.322E+02 0.242E-01   -.811E-04 0.164E-03 0.864E-04
   -.553E+02 -.687E+02 -.140E+02   0.570E+02 0.101E+03 0.130E+02   -.170E+01 -.322E+02 0.102E+01   0.744E-04 -.208E-03 0.203E-03
   -.281E+02 -.657E+02 0.116E+01   0.272E+02 0.963E+02 -.183E+01   0.866E+00 -.306E+02 0.672E+00   -.100E-03 0.109E-03 -.304E-03
   -.518E+02 -.684E+02 0.241E+02   0.531E+02 0.100E+03 -.244E+02   -.123E+01 -.320E+02 0.324E+00   0.776E-04 -.993E-04 0.212E-03
   0.413E-04 -.386E-03 0.365E+02   -.112E-03 0.389E-03 -.692E+02   0.720E-04 -.491E-05 0.327E+02   0.159E-06 0.362E-06 -.452E-04
   0.146E-03 -.211E-03 -.945E+02   -.147E-03 0.227E-03 0.949E+02   0.296E-05 -.152E-04 -.381E+00   -.593E-06 0.577E-06 0.662E-03
   0.237E-04 -.380E-03 0.106E+03   -.666E-04 0.379E-03 -.139E+03   0.422E-04 0.251E-05 0.326E+02   -.206E-06 -.407E-06 0.198E-04
   0.306E-03 0.446E-03 0.301E+02   -.312E-03 -.476E-03 -.572E+02   0.566E-05 0.265E-04 0.272E+02   -.155E-05 0.164E-05 0.125E-03
   0.278E-03 0.913E-04 0.515E+02   -.323E-03 -.263E-04 -.842E+02   0.449E-04 -.633E-04 0.327E+02   0.727E-06 0.417E-06 0.125E-03
   0.107E+03 0.482E+02 0.181E+02   -.105E+03 -.489E+02 -.175E+02   -.194E+01 0.772E+00 -.603E+00   -.185E-03 -.170E-03 -.103E-03
   0.105E+03 0.262E+02 -.127E+03   -.105E+03 -.296E+02 0.126E+03   -.272E+00 0.336E+01 0.126E+01   -.355E-03 -.483E-03 0.183E-03
   0.128E+03 0.677E+02 0.100E+03   -.126E+03 -.687E+02 -.995E+02   -.179E+01 0.945E+00 -.610E+00   -.439E-03 -.606E-03 0.161E-03
   -.103E+03 -.394E+02 -.140E+02   0.102E+03 0.405E+02 0.145E+02   0.185E+01 -.113E+01 -.462E+00   0.185E-03 0.304E-03 0.419E-03
   -.152E+03 -.191E+03 -.197E+02   0.149E+03 0.188E+03 0.188E+02   0.318E+01 0.223E+01 0.895E+00   -.126E-03 0.350E-03 -.432E-03
   -.107E+03 -.491E+02 0.477E+02   0.105E+03 0.498E+02 -.471E+02   0.200E+01 -.696E+00 -.585E+00   0.341E-03 0.434E-03 0.197E-03
   -.952E+02 0.685E+02 0.181E+02   0.949E+02 -.664E+02 -.175E+02   0.304E+00 -.207E+01 -.603E+00   0.238E-03 -.722E-04 -.103E-03
   -.754E+02 0.782E+02 -.127E+03   0.782E+02 -.763E+02 0.126E+03   -.278E+01 -.192E+01 0.126E+01   0.593E-03 -.641E-04 0.183E-03
   -.122E+03 0.766E+02 0.100E+03   0.122E+03 -.746E+02 -.995E+02   0.787E-01 -.203E+01 -.610E+00   0.745E-03 -.770E-04 0.160E-03
   0.858E+02 -.699E+02 -.140E+02   -.859E+02 0.677E+02 0.145E+02   0.598E-01 0.217E+01 -.462E+00   -.356E-03 0.111E-04 0.424E-03
   0.241E+03 -.362E+02 -.197E+02   -.237E+03 0.346E+02 0.188E+02   -.352E+01 0.164E+01 0.895E+00   -.240E-03 -.285E-03 -.431E-03
   0.961E+02 -.682E+02 0.477E+02   -.957E+02 0.661E+02 -.471E+02   -.399E+00 0.208E+01 -.585E+00   -.545E-03 0.797E-04 0.196E-03
   -.117E+02 -.117E+03 0.181E+02   0.101E+02 0.115E+03 -.175E+02   0.164E+01 0.130E+01 -.603E+00   -.549E-04 0.244E-03 -.102E-03
   -.300E+02 -.104E+03 -.127E+03   0.270E+02 0.106E+03 0.126E+03   0.305E+01 -.145E+01 0.126E+01   -.239E-03 0.548E-03 0.185E-03
   -.512E+01 -.144E+03 0.100E+03   0.340E+01 0.143E+03 -.995E+02   0.171E+01 0.108E+01 -.610E+00   -.306E-03 0.685E-03 0.160E-03
   0.176E+02 0.109E+03 -.140E+02   -.157E+02 -.108E+03 0.145E+02   -.191E+01 -.103E+01 -.462E+00   0.172E-03 -.313E-03 0.420E-03
   -.891E+02 0.227E+03 -.197E+02   0.888E+02 -.223E+03 0.188E+02   0.338E+00 -.387E+01 0.895E+00   0.364E-03 -.670E-04 -.434E-03
   0.110E+02 0.117E+03 0.477E+02   -.937E+01 -.116E+03 -.471E+02   -.161E+01 -.139E+01 -.585E+00   0.205E-03 -.512E-03 0.197E-03
   0.203E-03 0.722E-03 -.108E+03   -.195E-03 -.697E-03 0.109E+03   -.118E-04 -.210E-04 -.312E+00   0.173E-05 -.108E-06 0.937E-03
   0.557E-03 0.759E-03 0.664E+01   -.540E-03 -.741E-03 -.585E+01   -.166E-04 -.103E-04 -.789E+00   0.646E-06 -.129E-06 -.949E-03
   0.981E-03 0.433E-03 -.213E+02   -.963E-03 -.440E-03 0.220E+02   -.174E-04 0.799E-05 -.696E+00   -.636E-06 0.863E-06 0.280E-03
   0.338E-04 -.151E-03 0.462E+01   -.264E-04 0.155E-03 -.505E+01   -.486E-05 -.133E-05 0.435E+00   -.104E-05 -.365E-05 0.583E-03
   -.107E-03 0.335E-03 0.972E+02   0.101E-03 -.336E-03 -.966E+02   0.538E-05 0.598E-06 -.638E+00   0.112E-06 0.709E-07 -.472E-03
   -.463E-03 -.203E-03 0.810E+02   0.459E-03 0.203E-03 -.806E+02   0.366E-05 -.120E-05 -.410E+00   0.120E-06 -.196E-05 0.126E-04
   -.590E-03 -.351E-03 -.543E+02   0.590E-03 0.352E-03 0.550E+02   0.416E-05 -.449E-05 -.636E+00   -.743E-06 -.428E-06 -.125E-03
   0.102E-02 0.864E-03 -.135E+03   -.998E-03 -.861E-03 0.133E+03   -.216E-04 -.282E-05 0.204E+01   -.732E-06 -.223E-06 -.551E-03
   -.567E-03 0.535E-03 0.312E+01   0.558E-03 -.512E-03 -.239E+01   0.121E-04 -.196E-04 -.737E+00   -.612E-06 -.169E-05 0.640E-03
   0.718E-03 0.416E-05 0.483E+02   -.698E-03 -.176E-04 -.479E+02   -.155E-04 0.176E-04 -.402E+00   -.459E-06 -.196E-05 -.502E-03
   -.437E-03 -.137E-02 -.375E+02   0.437E-03 0.136E-02 0.353E+02   -.176E-05 0.108E-04 0.225E+01   0.170E-05 0.755E-06 -.456E-04
   0.252E-03 0.125E-02 0.111E+03   -.253E-03 -.123E-02 -.110E+03   -.888E-06 -.153E-04 -.247E+00   0.379E-07 0.220E-06 0.222E-03
   0.974E+01 0.407E+02 0.352E+01   -.108E+02 -.400E+02 -.305E+01   0.111E+01 -.756E+00 -.473E+00   -.349E-03 0.504E-04 -.522E-04
   0.132E+02 0.501E+02 -.344E+02   -.135E+02 -.493E+02 0.338E+02   0.250E+00 -.744E+00 0.596E+00   -.286E-03 -.553E-04 -.134E-03
   0.171E+02 0.467E+02 0.305E+02   -.180E+02 -.459E+02 -.302E+02   0.962E+00 -.751E+00 -.291E+00   -.554E-03 -.805E-05 0.901E-04
   -.817E+01 -.411E+02 -.145E+02   0.915E+01 0.403E+02 0.148E+02   -.973E+00 0.813E+00 -.375E+00   0.555E-03 0.139E-04 0.139E-03
   -.395E+02 -.293E+02 0.318E+00   0.418E+02 0.286E+02 -.622E+00   -.237E+01 0.716E+00 0.305E+00   0.114E-03 -.382E-03 -.440E-03
   -.100E+02 -.408E+02 0.196E+02   0.111E+02 0.400E+02 -.192E+02   -.109E+01 0.777E+00 -.423E+00   0.410E-03 0.334E-05 0.176E-03
   -.401E+02 -.119E+02 0.352E+01   0.400E+02 0.106E+02 -.305E+01   0.995E-01 0.134E+01 -.473E+00   0.132E-03 -.329E-03 -.496E-04
   -.500E+02 -.136E+02 -.344E+02   0.495E+02 0.130E+02 0.338E+02   0.519E+00 0.588E+00 0.596E+00   0.195E-03 -.224E-03 -.130E-03
   -.489E+02 -.854E+01 0.305E+02   0.488E+02 0.734E+01 -.302E+02   0.170E+00 0.121E+01 -.291E+00   0.285E-03 -.478E-03 0.887E-04
   0.397E+02 0.135E+02 -.145E+02   -.395E+02 -.122E+02 0.148E+02   -.217E+00 -.125E+01 -.375E+00   -.287E-03 0.474E-03 0.138E-03
   0.451E+02 -.195E+02 0.317E+00   -.456E+02 0.219E+02 -.621E+00   0.563E+00 -.241E+01 0.305E+00   0.273E-03 0.289E-03 -.440E-03
   0.403E+02 0.117E+02 0.196E+02   -.402E+02 -.104E+02 -.192E+02   -.128E+00 -.133E+01 -.423E+00   -.207E-03 0.355E-03 0.176E-03
   0.304E+02 -.288E+02 0.352E+01   -.292E+02 0.294E+02 -.305E+01   -.121E+01 -.584E+00 -.473E+00   0.217E-03 0.278E-03 -.496E-04
   0.367E+02 -.365E+02 -.344E+02   -.360E+02 0.364E+02 0.338E+02   -.769E+00 0.155E+00 0.596E+00   0.937E-04 0.279E-03 -.130E-03
   0.319E+02 -.381E+02 0.305E+02   -.307E+02 0.386E+02 -.302E+02   -.113E+01 -.458E+00 -.291E+00   0.271E-03 0.484E-03 0.880E-04
   -.315E+02 0.276E+02 -.145E+02   0.304E+02 -.281E+02 0.148E+02   0.119E+01 0.436E+00 -.375E+00   -.267E-03 -.488E-03 0.137E-03
   -.562E+01 0.488E+02 0.317E+00   0.382E+01 -.505E+02 -.621E+00   0.180E+01 0.169E+01 0.305E+00   -.387E-03 0.926E-04 -.439E-03
   -.303E+02 0.291E+02 0.196E+02   0.291E+02 -.296E+02 -.192E+02   0.122E+01 0.556E+00 -.423E+00   -.203E-03 -.357E-03 0.177E-03
   0.141E-04 0.454E-05 -.627E+02   -.122E-04 -.438E-05 0.696E+02   -.209E-05 -.308E-05 -.690E+01   -.159E-06 0.189E-06 0.390E-04
   -.371E-04 0.112E-03 -.728E+02   0.438E-04 -.131E-03 0.807E+02   -.778E-05 0.191E-04 -.785E+01   0.134E-06 0.104E-06 0.338E-06
   -.677E-04 -.736E-04 -.759E+02   0.828E-04 0.803E-04 0.838E+02   -.163E-04 -.635E-05 -.783E+01   -.124E-07 0.112E-06 0.612E-04
   -.130E-04 -.448E-04 -.650E+02   0.176E-04 0.426E-04 0.729E+02   -.547E-05 0.178E-05 -.787E+01   -.753E-08 -.291E-07 -.899E-06
 -----------------------------------------------------------------------------------------------
   -.364E-04 -.172E-03 -.932E+02   -.172E-12 -.222E-12 0.469E-12   0.139E-04 0.255E-03 0.932E+02   0.747E-05 -.630E-05 0.810E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85345      0.69424      0.41720        -0.000344      0.000241     -0.000527
      2.97023      0.68601      7.31880         0.004663      0.002591     -0.001455
      2.90113      0.69961     14.23376        -0.002555     -0.001520      0.000082
      1.85025      7.53713      6.37978        -0.003856     -0.001824      0.000982
      2.07809      7.58800     13.29041        -0.004382     -0.002975      0.002770
      1.89071      7.55839     20.19959         0.000095     -0.001197      0.000139
      7.52421      2.12403      0.41720        -0.000039     -0.000416     -0.000526
      7.47294      2.22928      7.31880        -0.004565      0.002739     -0.001452
      7.49572      2.16264     14.23377         0.002593     -0.001428      0.000093
     -2.67640      6.10622      6.37978         0.003513     -0.002442      0.000972
     -2.83438      6.27810     13.29040         0.004769     -0.002310      0.002765
     -2.71504      6.13062     20.19958         0.000987      0.000679      0.000133
      3.95059      5.45414      0.41720         0.000369      0.000163     -0.000504
      3.88507      5.35711      7.31880        -0.000081     -0.005325     -0.001472
      3.93140      5.41015     14.23377        -0.000056      0.002960      0.000089
      0.82614      2.90147      6.37978         0.000354      0.004248      0.000977
      0.75628      2.67872     13.29040        -0.000373      0.005289      0.002742
      0.82433      2.85581     20.19959        -0.001084      0.000523      0.000126
      1.93644      7.59202      3.87706         0.003633      0.002657      0.001517
      2.14153      7.62880     10.82769         0.006206      0.002946      0.002944
      1.92738      7.58040     17.69712         0.002121      0.001032      0.000407
      2.88155      0.70929      2.92107        -0.001607      0.000390     -0.000936
      2.99477      0.71819      9.83934        -0.007355     -0.003432     -0.002164
      2.91189      0.70054     16.74041         0.000362      0.001085      0.000249
     -2.76704      6.15342      3.87706        -0.004119      0.001803      0.001530
     -2.90141      6.31262     10.82769        -0.005656      0.003904      0.002945
     -2.75243      6.15137     17.69712        -0.001956      0.001312      0.000411
      7.49712      2.14085      2.92107         0.000469     -0.001585     -0.000943
      7.43278      2.23446      9.83934         0.006656     -0.004653     -0.002165
      7.48953      2.17150     16.74041        -0.001115     -0.000189      0.000218
      0.83058      2.79939      3.87706         0.000503     -0.004470      0.001534
      0.75989      2.60341     10.82768        -0.000593     -0.006863      0.002963
      0.82505      2.81305     17.69712        -0.000165     -0.002354      0.000400
      3.94957      5.42227      2.92107         0.001146      0.001201     -0.000921
      3.90066      5.31975      9.83934         0.000708      0.008095     -0.002165
      3.92682      5.40036     16.74041         0.000724     -0.000867      0.000218
     -0.84643      4.02782      1.65943        -0.000091     -0.000572     -0.000499
     -0.89453      4.09843      8.60123         0.001020     -0.001118     -0.001279
     -0.86331      4.05755     15.47350        -0.001758      0.001154      0.000557
      5.62666      4.24278      5.12153         0.000977     -0.001095      0.001841
      5.57577      4.31303     12.05596        -0.000193      0.000263      0.001443
      5.62192      4.24602     18.94315         0.001144     -0.000430      0.000023
      1.71110      5.52546      1.65943         0.000540      0.000201     -0.000491
      1.67399      5.44851      8.60124         0.000478      0.001448     -0.001281
      1.69380      5.49600     15.47350        -0.000120     -0.002103      0.000557
      3.06446      2.75144      5.12153         0.000544      0.001361      0.001843
      3.02908      2.67224     12.05595        -0.000175     -0.000288      0.001440
      3.06404      2.74572     18.94315        -0.000216      0.001210      0.000020
     -0.86467      6.99154      1.65943        -0.000452      0.000345     -0.000500
     -0.77947      6.99788      8.60124        -0.001482     -0.000323     -0.001276
     -0.83048      6.99129     15.47350         0.001873      0.000978      0.000552
      5.63711      1.27818      5.12154        -0.001435     -0.000294      0.001837
      5.72339      1.28714     12.05595         0.000337      0.000033      0.001450
      5.64228      1.28068     18.94315        -0.000939     -0.000785      0.000023
      5.02225      1.03078      1.64636        -0.000872      0.001267      0.000764
      5.11862      1.03962      8.57219        -0.000393     -0.000860      0.008596
      5.05608      1.03131     15.47483        -0.001015      0.001697     -0.001945
     -0.25913      7.24105      5.06249         0.000299     -0.001502     -0.005381
     -0.07597      7.23081     12.01946         0.000883     -0.000402     -0.005526
     -0.24544      7.24109     18.91958         0.000916     -0.001527     -0.000622
      6.14836      3.83400      1.64636        -0.000684     -0.001378      0.000763
      6.09251      3.91305      8.57218         0.000940      0.000093      0.008598
      6.13098      3.86304     15.47483        -0.000993     -0.001695     -0.001957
     -1.36530      4.42748      5.06249         0.001182      0.000991     -0.005384
     -1.44799      4.59121     12.01947        -0.000099      0.000941     -0.005508
     -1.37217      4.43931     18.91958         0.000857      0.001560     -0.000621
      3.15764      3.40763      1.64636         0.001527      0.000096      0.000763
      3.11710      3.31974      8.57219        -0.000543      0.000778      0.008600
      3.14117      3.37806     15.47483         0.001968     -0.000007     -0.001954
      1.62442      4.87629      5.06249        -0.001451      0.000439     -0.005375
      1.52397      4.72281     12.01947        -0.000762     -0.000518     -0.005502
      1.61761      4.86442     18.91958        -0.001784     -0.000037     -0.000618
      0.00000      0.00000      1.88683         0.000002     -0.000002     -0.002447
      4.77608      8.27241      8.31978         0.000002      0.000000     -0.008535
      4.77608      8.27241     15.83352        -0.000001      0.000001      0.002277
      9.55215      0.00000      5.42512        -0.000002     -0.000002      0.001841
      9.55215     -0.00000     19.15400         0.000001      0.000002     -0.000107
      1.19831      2.07302      1.67967         0.000967     -0.000942      0.000471
      1.13311      1.87837      8.49967         0.001206     -0.003415     -0.001656
      1.19627      2.02658     15.51904         0.001585     -0.001430      0.001049
      3.58873      6.23107      5.14252        -0.000450      0.002047      0.000037
      3.49044      5.93003     11.99059         0.000074      0.000805     -0.000578
      3.57616      6.19266     18.95748        -0.000804      0.000538      0.000419
      7.15772      0.00126      1.67967         0.000333      0.001310      0.000470
      7.35888      0.04212      8.49967         0.002355      0.002754     -0.001656
      7.19895      0.02271     15.51904         0.000447      0.002096      0.001055
     -2.41455      8.26481      5.14252        -0.001554     -0.001420      0.000041
      2.67138      0.05779     11.99058        -0.000731     -0.000336     -0.000579
     -2.37501      8.27313     18.95748        -0.000064     -0.000970      0.000421
      5.97221      6.19814      1.67967        -0.001303     -0.000371      0.000471
      5.83624      6.35192      8.49967        -0.003557      0.000666     -0.001654
      5.93301      6.22311     15.51904        -0.002035     -0.000659      0.001053
     -1.17418      2.04895      5.14252         0.002000     -0.000637      0.000040
      8.16641      2.28458     11.99058         0.000659     -0.000460     -0.000576
     -1.20115      2.07903     18.95748         0.000870      0.000431      0.000418
      0.00000      5.51494      6.83214        -0.000002      0.000003     -0.002062
      0.00000      5.51494     13.78449         0.000000      0.000007     -0.000444
      0.00000      5.51494     20.69419         0.000000      0.000001      0.000216
      4.77608      2.75747      6.82284         0.000002     -0.000001      0.002159
      4.77608      2.75747     13.77311        -0.000000     -0.000001     -0.000646
      4.77608      2.75747     20.68007        -0.000000     -0.000003     -0.000602
      4.77608      2.75747      3.41763         0.000004     -0.000005      0.002274
      4.77608      2.75747     10.23337        -0.000001     -0.000000      0.002223
      4.77608      2.75747     17.24672         0.000003      0.000000      0.000533
     -0.00000      5.51494      3.37999         0.000004      0.000002     -0.002490
     -0.00000      5.51493     10.22171         0.000000      0.000003     -0.004052
     -0.00000      5.51494     17.21715        -0.000002      0.000003     -0.001383
      3.66806      0.25009      1.66791        -0.000272      0.000638     -0.000474
      3.77407      0.25534      8.56864        -0.000438     -0.000565      0.001901
      3.70430      0.24897     15.48825         0.000599      0.000165     -0.000256
      1.09438      8.01853      5.11435        -0.001037     -0.001055     -0.000244
      1.27172      8.03938     12.04010         0.000866     -0.000282      0.000471
      1.10815      8.02174     18.94487         0.000042     -0.000737     -0.000076
      7.50154      3.05158      1.66791        -0.000370     -0.000564     -0.000474
      7.44398      3.14078      8.56864         0.000704     -0.000098      0.001906
      7.48440      3.08353     15.48825        -0.000448      0.000321     -0.000237
     -2.71537      5.21091      5.11435         0.001382     -0.000326     -0.000234
     -2.82208      5.35406     12.04010        -0.000187      0.000915      0.000458
     -2.72503      5.22123     18.94487         0.000636      0.000414     -0.000072
      3.15864      4.97073      1.66791         0.000683     -0.000048     -0.000521
      3.11017      4.87629      8.56864        -0.000307      0.000663      0.001926
      3.13955      4.93991     15.48825        -0.000055     -0.000554     -0.000229
      1.62098      3.31537      5.11434        -0.000505      0.001502     -0.000255
      1.55036      3.15138     12.04010        -0.000652     -0.000667      0.000498
      1.61688      3.30185     18.94487        -0.000644      0.000339     -0.000063
      9.55215      0.00000      6.43605        -0.000000     -0.000003      0.002522
      4.77608      8.27241     20.13321        -0.000001     -0.000001     -0.000157
      0.00000      0.00000      2.86653        -0.000001     -0.000000     -0.002789
     -4.77607      8.27241     16.81285        -0.000001     -0.000001      0.002473
 -----------------------------------------------------------------------------------
    total drift:                               -0.000015      0.000076      0.001730


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -918.09846890 eV

  energy  without entropy=     -918.09846890  energy(sigma->0) =     -918.09846890
 
 d Force = 0.1706784E-03[ 0.162E-03, 0.179E-03]  d Energy = 0.1772588E-03-0.658E-05
 d Force =-0.2520969E+00[-0.251E+00,-0.253E+00]  d Ewald  =-0.2520953E+00-0.157E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -42.74510     -0.00117      0.00005
     -0.00117    -42.74651      0.00006
      0.00005      0.00006    -45.75655
  FORCES: max atom, RMS     0.008652    0.003465
  FORCE total and by dimension    0.039353    0.008600
  Stress total and by dimension   75.816025   45.756546
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.299E-04   g(Stress)= 0.000E+00

 retain information from N= 11 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  74.5651
 eigenvalue spectrum of G is338.8399338.8399 37.7918 37.7918 20.5058 20.5058 13.7642  5.8494  1.0503  1.8065
  3.4701


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    9.96: real time   10.00
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    66826. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24301. kBytes
   fftplans  :       2759. kBytes
   grid      :       4751. kBytes
   one-center:        171. kBytes
   wavefun   :       4844. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      191.344
                            User time (sec):      175.723
                          System time (sec):       15.621
                         Elapsed time (sec):      192.256
  
                   Maximum memory used (kb):      130804.
                   Average memory used (kb):           0.
  
                          Minor page faults:        78921
                          Major page faults:            0
                 Voluntary context switches:         3668
